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 1si9_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.104 62.100 0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.006 0.000 0.612 4 R N 1.812 122.318 120.500 0.009 0.000 2.543 4 R HA 0.516 4.856 4.340 0.000 0.000 0.277 4 R C -0.186 176.122 176.300 0.012 0.000 1.074 4 R CA -0.456 55.650 56.100 0.011 0.000 1.076 4 R CB 0.580 30.888 30.300 0.014 0.000 0.993 4 R HN 0.697 nan 8.270 nan 0.000 0.459 5 T N 5.307 119.868 114.554 0.011 0.000 2.853 5 T HA 0.236 4.586 4.350 0.000 0.000 0.317 5 T C -2.005 172.705 174.700 0.017 0.000 1.059 5 T CA -1.425 60.683 62.100 0.013 0.000 0.954 5 T CB 0.943 69.817 68.868 0.010 0.000 0.994 5 T HN 0.409 nan 8.240 nan 0.000 0.479 6 P HA 0.332 nan 4.420 nan 0.000 0.271 6 P C -0.391 176.932 177.300 0.039 0.000 1.218 6 P CA -0.708 62.414 63.100 0.037 0.000 0.780 6 P CB 0.742 32.472 31.700 0.051 0.000 0.901 7 K N 2.518 122.939 120.400 0.035 0.000 2.284 7 K HA 0.273 4.593 4.320 0.000 0.000 0.287 7 K C -0.210 176.489 176.600 0.166 0.000 1.081 7 K CA -0.124 56.187 56.287 0.039 0.000 0.910 7 K CB -0.558 31.861 32.500 -0.135 0.000 1.088 7 K HN 0.387 nan 8.250 nan 0.000 0.478 8 L N 3.636 124.937 121.223 0.131 0.000 2.439 8 L HA 0.237 4.577 4.340 0.000 0.000 0.269 8 L C -0.138 176.817 176.870 0.142 0.000 1.179 8 L CA -0.709 54.201 54.840 0.116 0.000 0.828 8 L CB 0.881 42.965 42.059 0.041 0.000 1.106 8 L HN 0.270 nan 8.230 nan 0.000 0.467 9 V N 2.284 122.239 119.914 0.068 0.000 2.459 9 V HA 0.353 4.473 4.120 0.000 0.000 0.295 9 V C -0.108 175.930 176.094 -0.092 0.000 1.029 9 V CA -0.677 61.565 62.300 -0.097 0.000 0.874 9 V CB 1.812 33.545 31.823 -0.150 0.000 0.985 9 V HN 0.586 nan 8.190 nan 0.000 0.438 10 K N 3.454 123.656 120.400 -0.330 0.000 2.244 10 K HA 0.408 4.728 4.320 0.000 0.000 0.260 10 K C -0.691 175.723 176.600 -0.310 0.000 0.951 10 K CA -0.395 55.659 56.287 -0.387 0.000 0.826 10 K CB 0.811 32.859 32.500 -0.752 0.000 1.108 10 K HN 0.796 nan 8.250 nan 0.000 0.433 11 H N 3.281 122.284 119.070 -0.112 0.000 2.685 11 H HA 0.380 4.937 4.556 0.000 0.000 0.307 11 H C -1.124 174.260 175.328 0.093 0.000 1.017 11 H CA -0.445 55.615 56.048 0.021 0.000 1.237 11 H CB 0.926 30.782 29.762 0.157 0.000 1.409 11 H HN 0.578 nan 8.280 nan 0.000 0.488 12 T N 6.667 121.130 114.554 -0.151 0.000 2.770 12 T HA 0.245 4.595 4.350 0.000 0.000 0.283 12 T C -0.406 174.245 174.700 -0.080 0.000 0.988 12 T CA -0.615 61.468 62.100 -0.028 0.000 0.957 12 T CB 0.965 69.922 68.868 0.148 0.000 0.930 12 T HN 0.462 nan 8.240 nan 0.000 0.443 13 L N 5.513 126.778 121.223 0.071 0.000 2.333 13 L HA 0.667 5.007 4.340 0.000 0.000 0.280 13 L C -1.407 175.645 176.870 0.304 0.000 1.004 13 L CA -0.523 54.435 54.840 0.197 0.000 0.820 13 L CB 0.746 43.034 42.059 0.381 0.000 1.247 13 L HN 0.562 nan 8.230 nan 0.000 0.416 14 L N 4.538 125.844 121.223 0.139 0.000 2.317 14 L HA 0.772 5.112 4.340 0.000 0.000 0.281 14 L C 0.057 177.115 176.870 0.314 0.000 1.024 14 L CA -0.536 54.369 54.840 0.109 0.000 0.810 14 L CB 1.917 43.766 42.059 -0.350 0.000 1.240 14 L HN 0.775 nan 8.230 nan 0.000 0.427 15 T N -0.267 114.539 114.554 0.421 0.000 2.906 15 T HA 0.601 4.951 4.350 0.000 0.000 0.295 15 T C -0.749 174.015 174.700 0.107 0.000 1.075 15 T CA -0.965 61.264 62.100 0.215 0.000 1.005 15 T CB 2.583 71.377 68.868 -0.123 0.000 1.136 15 T HN 0.652 nan 8.240 nan 0.000 0.498 16 R N 1.132 121.540 120.500 -0.154 0.000 2.670 16 R HA 0.646 4.986 4.340 0.000 0.000 0.289 16 R C -1.459 174.627 176.300 -0.357 0.000 0.965 16 R CA -0.879 55.113 56.100 -0.180 0.000 0.899 16 R CB 1.168 31.367 30.300 -0.167 0.000 1.173 16 R HN 0.629 nan 8.270 nan 0.000 0.456 17 F N 2.303 122.227 119.950 -0.043 0.000 2.379 17 F HA 0.368 4.895 4.527 0.000 0.000 0.332 17 F C 0.751 176.509 175.800 -0.070 0.000 1.096 17 F CA -0.464 57.478 58.000 -0.095 0.000 1.105 17 F CB 1.223 40.167 39.000 -0.092 0.000 1.189 17 F HN 0.291 nan 8.300 nan 0.000 0.515 18 K N 1.740 122.196 120.400 0.092 0.000 2.518 18 K HA -0.066 4.255 4.320 0.000 0.000 0.276 18 K C 0.449 177.087 176.600 0.062 0.000 0.974 18 K CA -0.002 56.308 56.287 0.037 0.000 0.986 18 K CB 0.376 32.878 32.500 0.003 0.000 0.901 18 K HN 0.558 nan 8.250 nan 0.000 0.497 19 D N 2.247 122.669 120.400 0.036 0.000 2.182 19 D HA -0.209 4.431 4.640 0.000 0.000 0.201 19 D C 1.587 177.906 176.300 0.031 0.000 0.986 19 D CA 1.502 55.524 54.000 0.037 0.000 0.847 19 D CB 0.086 40.899 40.800 0.022 0.000 0.942 19 D HN 0.708 nan 8.370 nan 0.000 0.467 20 E N 0.853 121.065 120.200 0.021 0.000 2.274 20 E HA -0.126 4.224 4.350 0.000 0.000 0.194 20 E C 1.087 177.697 176.600 0.016 0.000 0.996 20 E CA 0.090 56.498 56.400 0.014 0.000 0.840 20 E CB -0.372 29.332 29.700 0.007 0.000 0.772 20 E HN 0.365 nan 8.360 nan 0.000 0.491 21 I N 1.438 122.021 120.570 0.022 0.000 2.428 21 I HA 0.177 4.347 4.170 0.000 0.000 0.289 21 I C 0.090 176.203 176.117 -0.008 0.000 1.019 21 I CA -0.512 60.794 61.300 0.011 0.000 1.351 21 I CB 1.556 39.565 38.000 0.016 0.000 1.412 21 I HN -0.014 nan 8.210 nan 0.000 0.513 22 T N 3.236 117.783 114.554 -0.011 0.000 2.874 22 T HA 0.299 4.649 4.350 0.000 0.000 0.281 22 T C 1.172 175.851 174.700 -0.034 0.000 0.994 22 T CA -0.461 61.632 62.100 -0.011 0.000 1.015 22 T CB 1.149 70.016 68.868 -0.002 0.000 1.028 22 T HN 0.875 nan 8.240 nan 0.000 0.523 23 R N 0.764 121.257 120.500 -0.013 0.000 2.133 23 R HA -0.231 4.109 4.340 0.000 0.000 0.245 23 R C 1.977 178.271 176.300 -0.010 0.000 1.137 23 R CA 2.396 58.494 56.100 -0.003 0.000 0.947 23 R CB -0.625 29.690 30.300 0.025 0.000 0.865 23 R HN 0.922 nan 8.270 nan 0.000 0.437 24 E N 0.126 120.323 120.200 -0.006 0.000 2.058 24 E HA -0.229 4.121 4.350 0.000 0.000 0.194 24 E C 2.229 178.814 176.600 -0.025 0.000 0.997 24 E CA 1.543 57.938 56.400 -0.009 0.000 0.801 24 E CB -0.039 29.655 29.700 -0.010 0.000 0.746 24 E HN 0.532 nan 8.360 nan 0.000 0.450 25 Q N 0.067 119.853 119.800 -0.023 0.000 2.096 25 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 25 Q C 2.288 178.316 176.000 0.047 0.000 0.982 25 Q CA 1.198 57.002 55.803 0.002 0.000 0.850 25 Q CB -0.070 28.704 28.738 0.060 0.000 0.901 25 Q HN 0.364 nan 8.270 nan 0.000 0.422 26 I N 0.798 121.327 120.570 -0.069 0.000 2.202 26 I HA -0.263 3.907 4.170 0.000 0.000 0.242 26 I C 1.618 177.723 176.117 -0.021 0.000 1.091 26 I CA 0.968 62.154 61.300 -0.191 0.000 1.368 26 I CB -0.304 37.415 38.000 -0.469 0.000 1.058 26 I HN 0.141 nan 8.210 nan 0.000 0.410 27 D N 1.049 121.447 120.400 -0.004 0.000 2.104 27 D HA -0.179 4.461 4.640 0.000 0.000 0.194 27 D C 1.917 178.234 176.300 0.028 0.000 0.994 27 D CA 1.236 55.258 54.000 0.035 0.000 0.830 27 D CB -0.521 40.307 40.800 0.047 0.000 0.959 27 D HN 0.271 nan 8.370 nan 0.000 0.452 28 N N -0.137 118.554 118.700 -0.016 0.000 2.084 28 N HA -0.160 4.580 4.740 0.000 0.000 0.190 28 N C 1.955 177.432 175.510 -0.054 0.000 1.030 28 N CA 0.797 53.800 53.050 -0.079 0.000 0.849 28 N CB -0.630 37.738 38.487 -0.197 0.000 1.012 28 N HN 0.396 nan 8.380 nan 0.000 0.423 29 Y N 1.072 121.415 120.300 0.071 0.000 2.242 29 Y HA 0.045 4.595 4.550 0.000 0.000 0.291 29 Y C 2.318 178.301 175.900 0.138 0.000 1.137 29 Y CA 0.456 58.652 58.100 0.160 0.000 1.181 29 Y CB -0.045 38.586 38.460 0.286 0.000 0.989 29 Y HN 0.008 nan 8.280 nan 0.000 0.527 30 I N 0.012 120.708 120.570 0.210 0.000 2.315 30 I HA -0.325 3.845 4.170 0.000 0.000 0.248 30 I C 1.595 177.732 176.117 0.033 0.000 1.117 30 I CA 1.491 62.826 61.300 0.058 0.000 1.404 30 I CB -0.449 37.457 38.000 -0.156 0.000 1.071 30 I HN 0.352 nan 8.210 nan 0.000 0.419 31 N N 0.724 119.454 118.700 0.050 0.000 2.120 31 N HA -0.200 4.541 4.740 0.000 0.000 0.188 31 N C 1.307 176.816 175.510 -0.001 0.000 1.024 31 N CA 1.329 54.402 53.050 0.038 0.000 0.852 31 N CB -0.036 38.471 38.487 0.033 0.000 1.003 31 N HN 0.271 nan 8.380 nan 0.000 0.424 32 D N 0.056 120.476 120.400 0.033 0.000 2.144 32 D HA -0.167 4.473 4.640 0.000 0.000 0.199 32 D C 1.453 177.631 176.300 -0.204 0.000 0.984 32 D CA 0.863 54.879 54.000 0.027 0.000 0.834 32 D CB -0.347 40.595 40.800 0.238 0.000 0.955 32 D HN 0.424 nan 8.370 nan 0.000 0.465 33 Y N 1.071 121.057 120.300 -0.523 0.000 2.200 33 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 33 Y C 2.255 177.568 175.900 -0.979 0.000 1.137 33 Y CA 1.108 58.526 58.100 -1.137 0.000 1.163 33 Y CB 0.215 38.129 38.460 -0.910 0.000 0.988 33 Y HN -0.063 nan 8.280 nan 0.000 0.518 34 T N 0.205 114.475 114.554 -0.474 0.000 2.821 34 T HA -0.206 4.144 4.350 0.000 0.000 0.267 34 T C 1.432 175.956 174.700 -0.294 0.000 1.046 34 T CA 1.454 63.298 62.100 -0.426 0.000 1.139 34 T CB -0.475 68.408 68.868 0.025 0.000 0.871 34 T HN 0.330 nan 8.240 nan 0.000 0.454 35 N N 0.808 119.384 118.700 -0.208 0.000 2.272 35 N HA -0.072 4.668 4.740 0.000 0.000 0.185 35 N C 1.491 176.908 175.510 -0.155 0.000 1.014 35 N CA 0.560 53.529 53.050 -0.135 0.000 0.870 35 N CB -0.443 37.990 38.487 -0.090 0.000 0.975 35 N HN 0.113 nan 8.380 nan 0.000 0.433 36 L N 0.804 121.882 121.223 -0.243 0.000 2.127 36 L HA -0.073 4.267 4.340 0.000 0.000 0.211 36 L C 2.178 178.982 176.870 -0.110 0.000 1.089 36 L CA 1.020 55.759 54.840 -0.169 0.000 0.757 36 L CB -1.166 40.780 42.059 -0.188 0.000 0.899 36 L HN 0.374 nan 8.230 nan 0.000 0.434 37 L N -0.538 120.579 121.223 -0.177 0.000 2.051 37 L HA -0.322 4.018 4.340 0.000 0.000 0.214 37 L C 2.213 179.048 176.870 -0.058 0.000 1.076 37 L CA 2.170 56.942 54.840 -0.112 0.000 0.758 37 L CB -0.233 41.773 42.059 -0.090 0.000 0.890 37 L HN 0.360 nan 8.230 nan 0.000 0.433 38 D N -0.674 119.695 120.400 -0.052 0.000 2.149 38 D HA -0.151 4.489 4.640 0.000 0.000 0.201 38 D C 2.229 178.520 176.300 -0.016 0.000 0.972 38 D CA 0.901 54.885 54.000 -0.028 0.000 0.835 38 D CB 0.050 40.835 40.800 -0.025 0.000 0.966 38 D HN 0.300 nan 8.370 nan 0.000 0.476 39 L N 0.044 121.256 121.223 -0.019 0.000 2.313 39 L HA 0.098 4.438 4.340 0.000 0.000 0.214 39 L C 0.344 177.226 176.870 0.020 0.000 1.119 39 L CA 0.263 55.100 54.840 -0.005 0.000 0.809 39 L CB 0.084 42.134 42.059 -0.015 0.000 0.933 39 L HN 0.102 nan 8.230 nan 0.000 0.449 40 I N 1.510 122.104 120.570 0.041 0.000 2.359 40 I HA 0.186 4.356 4.170 0.000 0.000 0.284 40 I C -1.433 174.732 176.117 0.080 0.000 1.018 40 I CA -1.702 59.657 61.300 0.097 0.000 1.173 40 I CB 1.199 39.331 38.000 0.219 0.000 1.326 40 I HN -0.166 nan 8.210 nan 0.000 0.462 41 P HA -0.108 nan 4.420 nan 0.000 0.221 41 P C 1.325 178.665 177.300 0.066 0.000 1.150 41 P CA 1.035 64.165 63.100 0.050 0.000 0.800 41 P CB 0.283 32.008 31.700 0.043 0.000 0.787 42 S N -1.662 114.115 115.700 0.128 0.000 2.489 42 S HA 0.011 4.481 4.470 0.000 0.000 0.228 42 S C 1.104 175.801 174.600 0.162 0.000 0.995 42 S CA -0.106 58.206 58.200 0.188 0.000 0.934 42 S CB -0.913 62.447 63.200 0.267 0.000 0.771 42 S HN 0.088 nan 8.310 nan 0.000 0.522 43 M N 1.794 121.404 119.600 0.017 0.000 2.185 43 M HA 0.261 4.741 4.480 0.000 0.000 0.357 43 M C 0.424 176.567 176.300 -0.261 0.000 1.260 43 M CA -0.231 54.840 55.300 -0.381 0.000 1.124 43 M CB 0.741 33.135 32.600 -0.344 0.000 1.600 43 M HN -0.068 nan 8.290 nan 0.000 0.467 44 K N 1.728 121.927 120.400 -0.335 0.000 2.365 44 K HA 0.223 4.543 4.320 0.000 0.000 0.195 44 K C 0.012 176.524 176.600 -0.146 0.000 1.079 44 K CA 0.443 56.623 56.287 -0.177 0.000 0.979 44 K CB 0.588 33.006 32.500 -0.137 0.000 0.929 44 K HN 0.800 nan 8.250 nan 0.000 0.523 45 S N -0.716 114.871 115.700 -0.189 0.000 2.588 45 S HA 0.650 5.120 4.470 0.000 0.000 0.269 45 S C -1.451 173.130 174.600 -0.032 0.000 1.157 45 S CA -0.956 57.188 58.200 -0.093 0.000 0.824 45 S CB 1.582 64.731 63.200 -0.085 0.000 1.126 45 S HN 0.077 nan 8.310 nan 0.000 0.464 46 F N 1.538 121.407 119.950 -0.135 0.000 2.573 46 F HA 0.660 5.188 4.527 0.000 0.000 0.316 46 F C -1.446 174.341 175.800 -0.021 0.000 1.148 46 F CA -0.304 57.632 58.000 -0.107 0.000 0.940 46 F CB 1.502 40.426 39.000 -0.127 0.000 1.214 46 F HN 0.783 nan 8.300 nan 0.000 0.448 47 N N 5.894 124.211 118.700 -0.637 0.000 2.284 47 N HA 0.438 5.179 4.740 0.000 0.000 0.289 47 N C -1.823 173.369 175.510 -0.530 0.000 1.179 47 N CA -0.395 52.364 53.050 -0.485 0.000 0.774 47 N CB 2.831 41.147 38.487 -0.285 0.000 1.548 47 N HN 0.776 nan 8.380 nan 0.000 0.473 48 W N -0.118 120.894 121.300 -0.480 0.000 3.018 48 W HA 0.780 5.440 4.660 -0.000 0.000 0.352 48 W C -1.108 175.250 176.519 -0.268 0.000 1.230 48 W CA -0.922 56.183 57.345 -0.401 0.000 1.162 48 W CB 0.910 30.208 29.460 -0.270 0.000 1.483 48 W HN 0.628 nan 8.180 nan 0.000 0.584 49 G N 0.435 109.140 108.800 -0.158 0.000 2.495 49 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 49 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 49 G C -1.440 173.386 174.900 -0.122 0.000 1.397 49 G CA -0.201 44.691 45.100 -0.346 0.000 0.790 49 G HN 0.832 nan 8.290 nan 0.000 0.486 50 T N -1.935 112.512 114.554 -0.179 0.000 2.924 50 T HA 0.577 4.927 4.350 0.000 0.000 0.291 50 T C -0.503 174.131 174.700 -0.110 0.000 1.045 50 T CA -0.444 61.546 62.100 -0.184 0.000 1.015 50 T CB 1.988 70.721 68.868 -0.224 0.000 1.103 50 T HN 0.693 nan 8.240 nan 0.000 0.496 51 D N 0.680 121.042 120.400 -0.062 0.000 2.531 51 D HA -0.026 4.614 4.640 0.000 0.000 0.239 51 D C 0.746 177.028 176.300 -0.031 0.000 1.144 51 D CA -0.001 53.984 54.000 -0.024 0.000 0.869 51 D CB 0.209 41.020 40.800 0.019 0.000 1.160 51 D HN 0.562 nan 8.370 nan 0.000 0.484 52 L N 3.352 124.554 121.223 -0.035 0.000 2.554 52 L HA 0.183 4.523 4.340 0.000 0.000 0.226 52 L C 1.834 178.693 176.870 -0.020 0.000 1.137 52 L CA 0.398 55.217 54.840 -0.036 0.000 0.863 52 L CB -0.402 41.630 42.059 -0.044 0.000 0.985 52 L HN 0.858 nan 8.230 nan 0.000 0.451 53 G N 0.127 108.922 108.800 -0.009 0.000 2.198 53 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 53 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 53 G C 0.600 175.498 174.900 -0.003 0.000 1.042 53 G CA 0.536 45.635 45.100 -0.001 0.000 0.791 53 G HN 0.363 nan 8.290 nan 0.000 0.502 54 M N -0.556 119.040 119.600 -0.007 0.000 2.382 54 M HA 0.237 4.717 4.480 0.000 0.000 0.247 54 M C 0.767 177.064 176.300 -0.004 0.000 1.104 54 M CA 0.410 55.706 55.300 -0.008 0.000 1.030 54 M CB 0.339 32.931 32.600 -0.013 0.000 1.424 54 M HN 0.187 nan 8.290 nan 0.000 0.486 55 E N 0.551 120.751 120.200 -0.001 0.000 2.232 55 E HA 0.265 4.615 4.350 0.000 0.000 0.264 55 E C -0.499 176.104 176.600 0.006 0.000 0.973 55 E CA -0.348 56.053 56.400 0.002 0.000 0.849 55 E CB 1.498 31.201 29.700 0.004 0.000 1.198 55 E HN -0.084 nan 8.360 nan 0.000 0.407 56 S N 0.267 115.970 115.700 0.006 0.000 2.573 56 S HA -0.004 4.466 4.470 0.000 0.000 0.297 56 S C 1.188 175.795 174.600 0.013 0.000 1.280 56 S CA 0.400 58.605 58.200 0.008 0.000 1.061 56 S CB 0.444 63.649 63.200 0.008 0.000 0.812 56 S HN 0.575 nan 8.310 nan 0.000 0.500 57 A N 4.184 127.012 122.820 0.013 0.000 2.019 57 A HA -0.103 4.217 4.320 0.000 0.000 0.219 57 A C 2.085 179.682 177.584 0.022 0.000 1.164 57 A CA 1.561 53.608 52.037 0.017 0.000 0.644 57 A CB -0.488 18.521 19.000 0.014 0.000 0.805 57 A HN 0.970 nan 8.150 nan 0.000 0.449 58 E N -0.268 119.944 120.200 0.020 0.000 2.358 58 E HA -0.085 4.265 4.350 0.000 0.000 0.195 58 E C 1.434 178.054 176.600 0.034 0.000 1.010 58 E CA 0.511 56.925 56.400 0.023 0.000 0.856 58 E CB -0.367 29.344 29.700 0.018 0.000 0.795 58 E HN 0.373 nan 8.360 nan 0.000 0.504 59 L N 3.073 124.316 121.223 0.032 0.000 2.201 59 L HA -0.110 4.230 4.340 0.000 0.000 0.212 59 L C 2.102 179.006 176.870 0.057 0.000 1.105 59 L CA 1.597 56.458 54.840 0.035 0.000 0.775 59 L CB -1.132 40.940 42.059 0.022 0.000 0.913 59 L HN 0.354 nan 8.230 nan 0.000 0.440 60 N N 0.541 119.283 118.700 0.071 0.000 2.494 60 N HA -0.173 4.567 4.740 0.000 0.000 0.182 60 N C 0.090 175.720 175.510 0.201 0.000 1.076 60 N CA 0.119 53.240 53.050 0.118 0.000 0.908 60 N CB -0.108 38.442 38.487 0.106 0.000 0.967 60 N HN 0.288 nan 8.380 nan 0.000 0.449 61 R N -0.256 120.323 120.500 0.131 0.000 3.416 61 R HA -0.182 4.158 4.340 0.000 0.000 0.263 61 R C 0.978 177.290 176.300 0.019 0.000 1.053 61 R CA 0.689 56.859 56.100 0.117 0.000 0.705 61 R CB -2.555 27.858 30.300 0.190 0.000 1.124 61 R HN 0.582 nan 8.270 nan 0.000 0.444 62 G N -1.390 107.402 108.800 -0.014 0.000 2.217 62 G HA2 -0.373 3.587 3.960 0.000 0.000 0.246 62 G HA3 -0.373 3.587 3.960 0.000 0.000 0.246 62 G C 0.050 174.857 174.900 -0.155 0.000 0.990 62 G CA 0.368 45.390 45.100 -0.130 0.000 0.627 62 G HN 0.411 nan 8.290 nan 0.000 0.522 63 Y N 1.543 121.867 120.300 0.040 0.000 2.335 63 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 63 Y C 2.002 177.955 175.900 0.089 0.000 1.094 63 Y CA 0.738 58.873 58.100 0.059 0.000 1.253 63 Y CB 1.412 39.902 38.460 0.051 0.000 1.203 63 Y HN 0.205 nan 8.280 nan 0.000 0.508 64 T N -2.310 112.422 114.554 0.296 0.000 3.000 64 T HA 0.180 4.530 4.350 0.000 0.000 0.248 64 T C 0.179 175.013 174.700 0.223 0.000 1.034 64 T CA 0.183 62.449 62.100 0.277 0.000 1.060 64 T CB 0.021 69.132 68.868 0.404 0.000 0.983 64 T HN 0.571 nan 8.240 nan 0.000 0.482 65 H N 0.652 119.821 119.070 0.166 0.000 2.572 65 H HA 0.735 5.291 4.556 0.000 0.000 0.359 65 H C -1.057 174.201 175.328 -0.117 0.000 1.134 65 H CA -1.003 55.066 56.048 0.036 0.000 1.187 65 H CB 2.172 32.012 29.762 0.129 0.000 1.597 65 H HN 0.408 nan 8.280 nan 0.000 0.524 66 A N 3.043 125.733 122.820 -0.217 0.000 2.371 66 A HA 0.647 4.968 4.320 0.000 0.000 0.311 66 A C -1.496 175.844 177.584 -0.407 0.000 1.068 66 A CA -0.582 51.343 52.037 -0.188 0.000 0.744 66 A CB 0.684 19.632 19.000 -0.086 0.000 1.239 66 A HN 0.505 nan 8.150 nan 0.000 0.435 67 F N 0.799 120.855 119.950 0.176 0.000 2.518 67 F HA 0.444 4.971 4.527 0.000 0.000 0.323 67 F C 0.276 176.057 175.800 -0.032 0.000 1.129 67 F CA -0.205 57.828 58.000 0.055 0.000 0.920 67 F CB 2.343 41.475 39.000 0.220 0.000 1.160 67 F HN 0.557 nan 8.300 nan 0.000 0.440 68 E N 2.211 122.365 120.200 -0.077 0.000 2.155 68 E HA 0.460 4.810 4.350 0.000 0.000 0.264 68 E C -1.118 175.458 176.600 -0.040 0.000 0.886 68 E CA -0.658 55.710 56.400 -0.053 0.000 0.752 68 E CB 1.928 31.564 29.700 -0.106 0.000 1.133 68 E HN 0.434 nan 8.360 nan 0.000 0.414 69 S N 1.882 117.647 115.700 0.108 0.000 2.454 69 S HA 0.422 4.892 4.470 0.000 0.000 0.306 69 S C -0.228 174.260 174.600 -0.187 0.000 1.100 69 S CA -0.682 57.523 58.200 0.008 0.000 1.087 69 S CB 1.731 64.964 63.200 0.054 0.000 1.019 69 S HN 0.316 nan 8.310 nan 0.000 0.480 70 T N 3.455 117.758 114.554 -0.419 0.000 2.859 70 T HA 0.707 5.057 4.350 0.000 0.000 0.281 70 T C -0.856 173.412 174.700 -0.719 0.000 1.005 70 T CA -0.218 61.664 62.100 -0.364 0.000 1.025 70 T CB 0.312 69.055 68.868 -0.210 0.000 0.977 70 T HN 0.394 nan 8.240 nan 0.000 0.458 71 F N 0.166 120.056 119.950 -0.100 0.000 2.664 71 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 71 F C 1.353 177.130 175.800 -0.039 0.000 1.090 71 F CA -0.986 56.966 58.000 -0.079 0.000 0.978 71 F CB 1.655 40.591 39.000 -0.106 0.000 1.378 71 F HN 0.523 nan 8.300 nan 0.000 0.495 72 E N -0.106 120.209 120.200 0.192 0.000 2.481 72 E HA 0.197 4.547 4.350 0.000 0.000 0.198 72 E C -0.640 176.055 176.600 0.158 0.000 1.027 72 E CA 0.078 56.556 56.400 0.130 0.000 0.900 72 E CB 0.653 30.406 29.700 0.089 0.000 0.993 72 E HN 0.543 nan 8.360 nan 0.000 0.482 73 S N -1.795 114.001 115.700 0.161 0.000 2.627 73 S HA 0.231 4.701 4.470 0.000 0.000 0.268 73 S C 0.097 174.712 174.600 0.026 0.000 1.130 73 S CA -0.927 57.362 58.200 0.148 0.000 0.819 73 S CB 1.198 64.471 63.200 0.121 0.000 1.100 73 S HN -0.079 nan 8.310 nan 0.000 0.465 74 K N 1.061 121.467 120.400 0.010 0.000 2.057 74 K HA -0.086 4.235 4.320 0.000 0.000 0.207 74 K C 2.357 178.904 176.600 -0.088 0.000 1.049 74 K CA 1.837 58.068 56.287 -0.094 0.000 0.931 74 K CB -0.431 32.047 32.500 -0.037 0.000 0.714 74 K HN 0.744 nan 8.250 nan 0.000 0.440 75 S N 0.353 116.038 115.700 -0.025 0.000 2.402 75 S HA -0.091 4.379 4.470 0.000 0.000 0.229 75 S C 2.234 176.805 174.600 -0.049 0.000 1.021 75 S CA 1.053 59.237 58.200 -0.027 0.000 0.974 75 S CB -0.688 62.517 63.200 0.008 0.000 0.800 75 S HN 0.386 nan 8.310 nan 0.000 0.484 76 G N 1.897 110.676 108.800 -0.034 0.000 2.402 76 G HA2 -0.074 3.887 3.960 0.000 0.000 0.216 76 G HA3 -0.074 3.887 3.960 0.000 0.000 0.216 76 G C 1.367 176.102 174.900 -0.275 0.000 1.162 76 G CA 0.910 46.006 45.100 -0.007 0.000 0.777 76 G HN 0.471 nan 8.290 nan 0.000 0.539 77 L N 0.409 121.284 121.223 -0.579 0.000 2.056 77 L HA 0.004 4.344 4.340 0.000 0.000 0.207 77 L C 2.696 179.289 176.870 -0.461 0.000 1.078 77 L CA 2.355 56.571 54.840 -1.041 0.000 0.749 77 L CB -0.780 40.805 42.059 -0.789 0.000 0.901 77 L HN 0.266 nan 8.230 nan 0.000 0.433 78 Q N 0.190 119.836 119.800 -0.257 0.000 2.096 78 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 78 Q C 2.104 178.043 176.000 -0.102 0.000 0.982 78 Q CA 2.178 57.895 55.803 -0.142 0.000 0.850 78 Q CB -0.200 28.483 28.738 -0.092 0.000 0.901 78 Q HN 0.678 nan 8.270 nan 0.000 0.422 79 E N -1.323 118.830 120.200 -0.079 0.000 2.085 79 E HA -0.228 4.122 4.350 0.000 0.000 0.194 79 E C 1.733 178.333 176.600 -0.000 0.000 0.994 79 E CA 1.259 57.644 56.400 -0.024 0.000 0.801 79 E CB -0.354 29.355 29.700 0.015 0.000 0.743 79 E HN 0.490 nan 8.360 nan 0.000 0.453 80 Y N 1.311 121.521 120.300 -0.150 0.000 2.128 80 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 80 Y C 1.881 177.705 175.900 -0.128 0.000 1.154 80 Y CA 1.491 59.525 58.100 -0.110 0.000 1.149 80 Y CB -0.197 38.162 38.460 -0.168 0.000 0.976 80 Y HN -0.044 nan 8.280 nan 0.000 0.505 81 L N -0.139 120.980 121.223 -0.173 0.000 2.201 81 L HA -0.173 4.167 4.340 0.000 0.000 0.212 81 L C 1.283 178.044 176.870 -0.182 0.000 1.105 81 L CA 1.307 56.012 54.840 -0.226 0.000 0.775 81 L CB -0.370 41.618 42.059 -0.119 0.000 0.913 81 L HN 0.208 nan 8.230 nan 0.000 0.440 82 D N -0.837 119.485 120.400 -0.131 0.000 2.349 82 D HA 0.023 4.663 4.640 0.000 0.000 0.214 82 D C 1.023 177.269 176.300 -0.090 0.000 1.063 82 D CA 0.202 54.147 54.000 -0.092 0.000 0.847 82 D CB 0.212 40.976 40.800 -0.061 0.000 0.933 82 D HN 0.221 nan 8.370 nan 0.000 0.513 83 S N -0.135 115.491 115.700 -0.123 0.000 2.576 83 S HA 0.370 4.840 4.470 0.000 0.000 0.276 83 S C 1.400 175.946 174.600 -0.090 0.000 1.339 83 S CA -0.203 57.940 58.200 -0.094 0.000 1.039 83 S CB 2.059 65.198 63.200 -0.103 0.000 0.902 83 S HN 0.069 nan 8.310 nan 0.000 0.516 84 A N 2.816 125.603 122.820 -0.055 0.000 1.968 84 A HA 0.264 4.584 4.320 0.000 0.000 0.217 84 A C 2.347 179.908 177.584 -0.038 0.000 1.169 84 A CA 1.302 53.314 52.037 -0.042 0.000 0.638 84 A CB -1.473 17.511 19.000 -0.026 0.000 0.812 84 A HN 1.324 nan 8.150 nan 0.000 0.446 85 A N -0.171 122.624 122.820 -0.041 0.000 1.877 85 A HA -0.065 4.255 4.320 0.000 0.000 0.216 85 A C 2.120 179.684 177.584 -0.034 0.000 1.186 85 A CA 1.757 53.776 52.037 -0.029 0.000 0.620 85 A CB -0.633 18.349 19.000 -0.028 0.000 0.822 85 A HN 0.719 nan 8.150 nan 0.000 0.443 86 L N -0.298 120.855 121.223 -0.115 0.000 2.046 86 L HA -0.024 4.316 4.340 0.000 0.000 0.208 86 L C 2.627 179.473 176.870 -0.039 0.000 1.077 86 L CA 2.153 56.903 54.840 -0.151 0.000 0.747 86 L CB -0.760 41.022 42.059 -0.462 0.000 0.896 86 L HN 0.335 nan 8.230 nan 0.000 0.432 87 A N -0.378 122.403 122.820 -0.065 0.000 1.902 87 A HA -0.108 4.212 4.320 0.000 0.000 0.217 87 A C 2.458 180.032 177.584 -0.016 0.000 1.181 87 A CA 1.856 53.866 52.037 -0.045 0.000 0.623 87 A CB -1.183 17.787 19.000 -0.050 0.000 0.818 87 A HN 0.581 nan 8.150 nan 0.000 0.443 88 A N -1.172 121.654 122.820 0.010 0.000 1.898 88 A HA -0.035 4.285 4.320 0.000 0.000 0.216 88 A C 2.093 179.715 177.584 0.064 0.000 1.181 88 A CA 1.514 53.568 52.037 0.029 0.000 0.620 88 A CB -0.739 18.282 19.000 0.035 0.000 0.819 88 A HN 0.744 nan 8.150 nan 0.000 0.442 89 F N 0.979 120.892 119.950 -0.061 0.000 2.102 89 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 89 F C 2.447 178.220 175.800 -0.044 0.000 1.105 89 F CA 1.540 59.500 58.000 -0.066 0.000 1.239 89 F CB -0.216 38.681 39.000 -0.172 0.000 0.991 89 F HN 0.244 nan 8.300 nan 0.000 0.474 90 A N 0.046 122.739 122.820 -0.212 0.000 1.969 90 A HA -0.225 4.095 4.320 0.000 0.000 0.218 90 A C 2.197 179.648 177.584 -0.223 0.000 1.169 90 A CA 1.594 53.472 52.037 -0.266 0.000 0.635 90 A CB -1.035 17.909 19.000 -0.092 0.000 0.810 90 A HN 0.637 nan 8.150 nan 0.000 0.445 91 E N -0.352 119.765 120.200 -0.139 0.000 2.118 91 E HA -0.153 4.197 4.350 0.000 0.000 0.195 91 E C 1.860 178.391 176.600 -0.115 0.000 0.992 91 E CA 1.335 57.675 56.400 -0.100 0.000 0.804 91 E CB -0.357 29.313 29.700 -0.051 0.000 0.741 91 E HN 0.503 nan 8.360 nan 0.000 0.458 92 G N -0.398 108.330 108.800 -0.120 0.000 2.545 92 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 92 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 92 G C 1.252 175.890 174.900 -0.436 0.000 1.144 92 G CA 0.070 45.128 45.100 -0.069 0.000 0.813 92 G HN 0.351 nan 8.290 nan 0.000 0.531 93 F N 0.459 119.895 119.950 -0.857 0.000 2.149 93 F HA 0.138 4.665 4.527 -0.000 0.000 0.294 93 F C 2.295 177.699 175.800 -0.659 0.000 1.095 93 F CA 0.376 57.686 58.000 -1.150 0.000 1.276 93 F CB 0.158 38.228 39.000 -1.550 0.000 1.023 93 F HN -0.015 nan 8.300 nan 0.000 0.480 94 L N 1.164 122.086 121.223 -0.501 0.000 2.046 94 L HA -0.106 4.234 4.340 0.000 0.000 0.208 94 L C -0.754 175.890 176.870 -0.377 0.000 1.077 94 L CA 1.937 56.524 54.840 -0.423 0.000 0.747 94 L CB -2.277 39.648 42.059 -0.223 0.000 0.896 94 L HN 0.035 nan 8.230 nan 0.000 0.432 95 P HA -0.111 nan 4.420 nan 0.000 0.223 95 P C 1.383 178.551 177.300 -0.221 0.000 1.144 95 P CA 1.401 64.371 63.100 -0.216 0.000 0.783 95 P CB -0.277 31.327 31.700 -0.159 0.000 0.771 96 T N -4.382 109.980 114.554 -0.321 0.000 3.081 96 T HA 0.097 4.447 4.350 0.000 0.000 0.255 96 T C 0.669 175.268 174.700 -0.168 0.000 1.113 96 T CA 0.135 62.116 62.100 -0.199 0.000 1.082 96 T CB -0.608 68.151 68.868 -0.183 0.000 0.939 96 T HN -0.033 nan 8.240 nan 0.000 0.506 97 L N 2.480 123.500 121.223 -0.338 0.000 2.326 97 L HA 0.407 4.747 4.340 0.000 0.000 0.278 97 L C 1.539 178.277 176.870 -0.221 0.000 1.092 97 L CA -0.559 54.054 54.840 -0.377 0.000 0.810 97 L CB 1.429 43.209 42.059 -0.464 0.000 1.153 97 L HN 0.251 nan 8.230 nan 0.000 0.439 98 S N 1.028 116.613 115.700 -0.191 0.000 2.483 98 S HA 0.127 4.597 4.470 0.000 0.000 0.221 98 S C 0.487 174.996 174.600 -0.152 0.000 1.030 98 S CA -0.260 57.858 58.200 -0.138 0.000 0.925 98 S CB 0.302 63.441 63.200 -0.102 0.000 0.795 98 S HN 0.717 nan 8.310 nan 0.000 0.511 99 Q N 0.475 120.161 119.800 -0.190 0.000 2.372 99 Q HA 0.610 4.950 4.340 0.000 0.000 0.273 99 Q C -1.269 174.727 176.000 -0.008 0.000 1.078 99 Q CA -0.595 55.110 55.803 -0.163 0.000 0.806 99 Q CB 2.659 31.121 28.738 -0.461 0.000 1.332 99 Q HN 0.355 nan 8.270 nan 0.000 0.435 100 R N 2.300 122.875 120.500 0.124 0.000 2.515 100 R HA 0.480 4.820 4.340 0.000 0.000 0.291 100 R C -2.073 174.353 176.300 0.209 0.000 1.046 100 R CA -0.665 55.531 56.100 0.159 0.000 0.914 100 R CB 1.105 31.426 30.300 0.035 0.000 1.191 100 R HN 0.487 nan 8.270 nan 0.000 0.435 101 L N 5.285 126.609 121.223 0.169 0.000 2.376 101 L HA 0.616 4.956 4.340 0.000 0.000 0.275 101 L C -1.831 175.042 176.870 0.005 0.000 0.987 101 L CA -0.802 54.052 54.840 0.022 0.000 0.828 101 L CB 2.003 43.919 42.059 -0.239 0.000 1.249 101 L HN 0.464 nan 8.230 nan 0.000 0.409 102 V N 6.714 126.646 119.914 0.031 0.000 2.540 102 V HA 0.614 4.734 4.120 0.000 0.000 0.302 102 V C -0.413 175.706 176.094 0.042 0.000 1.035 102 V CA -0.505 61.813 62.300 0.030 0.000 0.873 102 V CB 1.918 33.794 31.823 0.088 0.000 0.992 102 V HN 0.794 nan 8.190 nan 0.000 0.428 103 I N 3.321 123.923 120.570 0.053 0.000 2.656 103 I HA 0.584 4.754 4.170 0.000 0.000 0.292 103 I C -1.572 174.683 176.117 0.229 0.000 1.144 103 I CA -0.287 61.091 61.300 0.130 0.000 1.038 103 I CB 2.243 40.301 38.000 0.098 0.000 1.244 103 I HN 0.568 nan 8.210 nan 0.000 0.420 104 D N 7.246 127.777 120.400 0.218 0.000 2.350 104 D HA 0.557 5.197 4.640 0.000 0.000 0.245 104 D C -1.593 174.812 176.300 0.174 0.000 1.036 104 D CA 0.195 54.260 54.000 0.109 0.000 0.848 104 D CB 1.975 42.795 40.800 0.034 0.000 1.307 104 D HN 0.492 nan 8.370 nan 0.000 0.469 105 Y N -1.927 118.304 120.300 -0.115 0.000 2.604 105 Y HA 0.493 5.043 4.550 0.001 0.000 0.331 105 Y C -1.084 174.667 175.900 -0.248 0.000 1.158 105 Y CA -1.519 56.484 58.100 -0.161 0.000 1.056 105 Y CB 0.526 38.949 38.460 -0.063 0.000 1.330 105 Y HN 0.121 nan 8.280 nan 0.000 0.457 106 F N 2.034 121.876 119.950 -0.180 0.000 2.450 106 F HA 0.309 4.836 4.527 -0.000 0.000 0.339 106 F C 0.543 176.139 175.800 -0.340 0.000 1.146 106 F CA -0.422 57.338 58.000 -0.399 0.000 1.267 106 F CB 0.713 39.218 39.000 -0.826 0.000 1.178 106 F HN 0.379 nan 8.300 nan 0.000 0.585 107 L N 4.647 125.869 121.223 -0.000 0.000 2.389 107 L HA 0.169 4.509 4.340 0.000 0.000 0.265 107 L C -0.519 176.390 176.870 0.065 0.000 1.167 107 L CA -0.479 54.392 54.840 0.053 0.000 1.045 107 L CB -0.885 41.208 42.059 0.055 0.000 1.351 107 L HN 0.525 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.402 120.300 0.171 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 108 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758