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 1y01_1_A DATA FIRST_RESID 3 DATA SEQUENCE LLKANKDLIS AGLKEFSVLL NQQVFNDALV SEEDMVTVVE DWMNFYINYY DATA SEQUENCE RQQVTGEPQE RDKALQELRQ ELNTLANPFL AKYRDFLKS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 L N 1.388 122.610 121.223 -0.001 0.000 1.989 4 L HA -0.163 4.184 4.340 0.013 0.000 0.641 4 L C 0.984 177.855 176.870 0.002 0.000 1.008 4 L CA 0.425 55.265 54.840 -0.000 0.000 1.343 4 L CB -0.257 41.802 42.059 -0.001 0.000 2.115 4 L HN 0.574 nan 8.230 nan 0.000 1.011 5 K N 2.546 122.948 120.400 0.003 0.000 2.031 5 K HA -0.320 4.007 4.320 0.013 0.000 0.228 5 K C 1.698 178.305 176.600 0.011 0.000 1.050 5 K CA 2.470 58.761 56.287 0.006 0.000 0.980 5 K CB -0.871 31.633 32.500 0.006 0.000 0.738 5 K HN 0.680 nan 8.250 nan 0.000 0.451 6 A N 1.521 124.349 122.820 0.012 0.000 1.909 6 A HA -0.371 3.956 4.320 0.013 0.000 0.221 6 A C 2.101 179.701 177.584 0.027 0.000 1.223 6 A CA 2.572 54.620 52.037 0.018 0.000 0.658 6 A CB -1.084 17.923 19.000 0.012 0.000 0.831 6 A HN 0.580 nan 8.150 nan 0.000 0.462 7 N N -0.287 118.424 118.700 0.019 0.000 2.022 7 N HA -0.191 4.556 4.740 0.013 0.000 0.194 7 N C 1.676 177.194 175.510 0.013 0.000 1.057 7 N CA 1.804 54.866 53.050 0.021 0.000 0.849 7 N CB -0.659 37.833 38.487 0.009 0.000 1.044 7 N HN 0.665 nan 8.380 nan 0.000 0.424 8 K N 1.248 121.650 120.400 0.004 0.000 2.127 8 K HA -0.217 4.111 4.320 0.013 0.000 0.212 8 K C 1.278 177.877 176.600 -0.002 0.000 1.050 8 K CA 1.988 58.273 56.287 -0.004 0.000 0.929 8 K CB -0.157 32.342 32.500 -0.002 0.000 0.715 8 K HN 0.177 nan 8.250 nan 0.000 0.457 9 D N -0.114 120.294 120.400 0.013 0.000 2.117 9 D HA -0.122 4.526 4.640 0.013 0.000 0.198 9 D C 1.914 178.237 176.300 0.038 0.000 0.982 9 D CA 0.968 54.982 54.000 0.024 0.000 0.828 9 D CB -0.123 40.696 40.800 0.032 0.000 0.967 9 D HN 0.137 nan 8.370 nan 0.000 0.464 10 L N 1.207 122.469 121.223 0.064 0.000 2.129 10 L HA -0.150 4.198 4.340 0.013 0.000 0.212 10 L C 2.332 179.173 176.870 -0.048 0.000 1.087 10 L CA 1.055 55.981 54.840 0.144 0.000 0.757 10 L CB -0.547 41.630 42.059 0.196 0.000 0.896 10 L HN 0.070 nan 8.230 nan 0.000 0.434 11 I N -1.989 118.523 120.570 -0.097 0.000 2.233 11 I HA -0.259 3.918 4.170 0.013 0.000 0.243 11 I C 2.348 178.375 176.117 -0.149 0.000 1.093 11 I CA 0.955 62.142 61.300 -0.189 0.000 1.380 11 I CB -0.291 37.644 38.000 -0.107 0.000 1.067 11 I HN 0.145 nan 8.210 nan 0.000 0.413 12 S N 1.130 116.793 115.700 -0.063 0.000 2.353 12 S HA -0.240 4.237 4.470 0.013 0.000 0.222 12 S C 2.293 176.885 174.600 -0.013 0.000 1.035 12 S CA 1.518 59.702 58.200 -0.027 0.000 1.025 12 S CB -0.536 62.663 63.200 -0.002 0.000 0.902 12 S HN 0.548 nan 8.310 nan 0.000 0.440 13 A N 1.641 124.469 122.820 0.012 0.000 1.917 13 A HA -0.007 4.321 4.320 0.013 0.000 0.219 13 A C 2.286 179.912 177.584 0.070 0.000 1.182 13 A CA 1.953 54.038 52.037 0.082 0.000 0.633 13 A CB -1.550 17.561 19.000 0.185 0.000 0.819 13 A HN 0.529 nan 8.150 nan 0.000 0.448 14 G N -0.193 108.499 108.800 -0.180 0.000 2.524 14 G HA2 -0.171 3.797 3.960 0.013 0.000 0.215 14 G HA3 -0.171 3.797 3.960 0.013 0.000 0.215 14 G C 1.489 176.414 174.900 0.042 0.000 1.239 14 G CA 0.947 45.878 45.100 -0.282 0.000 0.798 14 G HN 0.427 nan 8.290 nan 0.000 0.557 15 L N 1.133 122.331 121.223 -0.043 0.000 2.171 15 L HA -0.244 4.104 4.340 0.013 0.000 0.216 15 L C 3.453 180.386 176.870 0.104 0.000 1.084 15 L CA 2.277 57.138 54.840 0.035 0.000 0.771 15 L CB -0.587 41.468 42.059 -0.007 0.000 0.890 15 L HN 0.474 nan 8.230 nan 0.000 0.437 16 K N 0.187 120.636 120.400 0.082 0.000 2.005 16 K HA -0.138 4.190 4.320 0.013 0.000 0.206 16 K C 1.848 178.505 176.600 0.096 0.000 1.044 16 K CA 1.380 57.709 56.287 0.071 0.000 0.942 16 K CB -0.934 31.599 32.500 0.055 0.000 0.727 16 K HN 0.427 nan 8.250 nan 0.000 0.439 17 E N -0.691 119.607 120.200 0.164 0.000 2.130 17 E HA -0.147 4.210 4.350 0.013 0.000 0.196 17 E C 1.914 178.662 176.600 0.248 0.000 0.998 17 E CA 1.360 57.889 56.400 0.214 0.000 0.806 17 E CB -0.312 29.567 29.700 0.299 0.000 0.738 17 E HN 0.547 nan 8.360 nan 0.000 0.459 18 F N 1.189 121.175 119.950 0.060 0.000 2.051 18 F HA -0.187 4.363 4.527 0.039 0.000 0.296 18 F C 2.559 178.182 175.800 -0.296 0.000 1.122 18 F CA 1.680 59.445 58.000 -0.392 0.000 1.201 18 F CB -0.705 37.960 39.000 -0.559 0.000 0.978 18 F HN -0.166 nan 8.300 nan 0.000 0.472 19 S N -0.550 115.025 115.700 -0.208 0.000 2.440 19 S HA -0.150 4.328 4.470 0.013 0.000 0.238 19 S C 2.208 176.662 174.600 -0.244 0.000 1.010 19 S CA 0.942 58.965 58.200 -0.296 0.000 0.972 19 S CB -0.771 62.380 63.200 -0.082 0.000 0.774 19 S HN 0.315 nan 8.310 nan 0.000 0.501 20 V N 1.178 120.996 119.914 -0.160 0.000 2.358 20 V HA -0.082 4.046 4.120 0.013 0.000 0.246 20 V C 2.147 178.117 176.094 -0.206 0.000 1.047 20 V CA 1.749 63.973 62.300 -0.126 0.000 1.035 20 V CB -0.315 31.473 31.823 -0.058 0.000 0.658 20 V HN 0.548 nan 8.190 nan 0.000 0.452 21 L N -0.333 120.700 121.223 -0.318 0.000 2.046 21 L HA -0.126 4.221 4.340 0.013 0.000 0.208 21 L C 2.177 178.717 176.870 -0.549 0.000 1.077 21 L CA 2.018 56.582 54.840 -0.461 0.000 0.747 21 L CB -0.608 41.067 42.059 -0.640 0.000 0.896 21 L HN 0.265 nan 8.230 nan 0.000 0.432 22 L N -0.376 120.445 121.223 -0.669 0.000 2.042 22 L HA -0.237 4.110 4.340 0.013 0.000 0.210 22 L C 2.279 179.087 176.870 -0.103 0.000 1.076 22 L CA 1.337 55.838 54.840 -0.565 0.000 0.749 22 L CB -0.759 40.910 42.059 -0.650 0.000 0.893 22 L HN 0.406 nan 8.230 nan 0.000 0.432 23 N N 0.294 118.918 118.700 -0.127 0.000 2.244 23 N HA -0.191 4.557 4.740 0.013 0.000 0.183 23 N C 1.653 177.140 175.510 -0.038 0.000 1.016 23 N CA 1.040 54.059 53.050 -0.051 0.000 0.866 23 N CB -0.246 38.200 38.487 -0.068 0.000 0.980 23 N HN 0.561 nan 8.380 nan 0.000 0.430 24 Q N 0.356 120.112 119.800 -0.073 0.000 2.491 24 Q HA 0.007 4.355 4.340 0.013 0.000 0.214 24 Q C -0.470 175.539 176.000 0.015 0.000 0.970 24 Q CA 0.388 56.165 55.803 -0.043 0.000 0.960 24 Q CB 0.040 28.734 28.738 -0.073 0.000 0.996 24 Q HN 0.088 nan 8.270 nan 0.000 0.524 25 Q N 1.488 121.339 119.800 0.085 0.000 2.360 25 Q HA 0.231 4.578 4.340 0.013 0.000 0.254 25 Q C -0.985 175.149 176.000 0.223 0.000 0.975 25 Q CA -0.295 55.645 55.803 0.227 0.000 0.912 25 Q CB 1.942 30.968 28.738 0.480 0.000 1.212 25 Q HN 0.193 nan 8.270 nan 0.000 0.452 26 V N 5.555 125.577 119.914 0.181 0.000 2.322 26 V HA 0.076 4.204 4.120 0.013 0.000 0.258 26 V C 0.652 176.883 176.094 0.229 0.000 1.074 26 V CA -0.106 62.275 62.300 0.135 0.000 0.909 26 V CB -0.587 31.288 31.823 0.087 0.000 1.090 26 V HN 0.631 nan 8.190 nan 0.000 0.486 27 F N 3.985 123.827 119.950 -0.180 0.000 2.167 27 F HA -0.238 4.295 4.527 0.011 0.000 0.301 27 F C 1.920 177.591 175.800 -0.215 0.000 1.066 27 F CA 2.230 59.951 58.000 -0.465 0.000 1.285 27 F CB -1.114 37.010 39.000 -1.461 0.000 1.032 27 F HN 0.652 nan 8.300 nan 0.000 0.495 28 N N -0.246 118.581 118.700 0.212 0.000 2.124 28 N HA -0.156 4.592 4.740 0.013 0.000 0.189 28 N C 1.374 177.002 175.510 0.197 0.000 1.050 28 N CA 1.001 54.227 53.050 0.294 0.000 0.848 28 N CB -0.354 38.274 38.487 0.235 0.000 1.027 28 N HN 0.024 nan 8.380 nan 0.000 0.435 29 D N 0.610 121.097 120.400 0.146 0.000 2.286 29 D HA -0.157 4.491 4.640 0.013 0.000 0.195 29 D C 0.108 176.476 176.300 0.114 0.000 1.012 29 D CA 1.016 55.083 54.000 0.113 0.000 0.901 29 D CB -0.069 40.788 40.800 0.094 0.000 0.903 29 D HN 0.286 nan 8.370 nan 0.000 0.451 30 A N 0.126 123.029 122.820 0.137 0.000 2.801 30 A HA 0.435 4.763 4.320 0.013 0.000 0.344 30 A C -0.659 177.016 177.584 0.152 0.000 1.322 30 A CA -0.648 51.460 52.037 0.118 0.000 0.913 30 A CB -0.302 18.756 19.000 0.097 0.000 1.140 30 A HN 0.096 nan 8.150 nan 0.000 0.487 31 L N 1.205 122.511 121.223 0.138 0.000 2.623 31 L HA 0.437 4.785 4.340 0.013 0.000 0.281 31 L C 0.108 177.051 176.870 0.122 0.000 1.150 31 L CA 0.351 55.281 54.840 0.150 0.000 0.965 31 L CB -1.124 40.995 42.059 0.101 0.000 1.303 31 L HN 0.221 nan 8.230 nan 0.000 0.467 32 V N 1.508 121.531 119.914 0.181 0.000 3.158 32 V HA 0.718 4.846 4.120 0.013 0.000 0.311 32 V C 0.023 176.212 176.094 0.160 0.000 1.181 32 V CA -0.519 61.835 62.300 0.090 0.000 1.054 32 V CB 2.778 34.567 31.823 -0.057 0.000 1.085 32 V HN 0.828 nan 8.190 nan 0.000 0.446 33 S N 0.071 115.813 115.700 0.070 0.000 2.654 33 S HA 0.301 4.778 4.470 0.013 0.000 0.283 33 S C 0.926 175.577 174.600 0.084 0.000 1.180 33 S CA 0.500 58.751 58.200 0.085 0.000 1.021 33 S CB 1.421 64.638 63.200 0.029 0.000 1.018 33 S HN 0.898 nan 8.310 nan 0.000 0.532 34 E N 1.796 122.060 120.200 0.107 0.000 2.023 34 E HA -0.228 4.130 4.350 0.013 0.000 0.196 34 E C 1.575 178.187 176.600 0.019 0.000 1.003 34 E CA 1.742 58.198 56.400 0.093 0.000 0.809 34 E CB -0.320 29.425 29.700 0.075 0.000 0.755 34 E HN 0.850 nan 8.360 nan 0.000 0.449 35 E N 0.056 120.261 120.200 0.009 0.000 2.049 35 E HA -0.234 4.123 4.350 0.013 0.000 0.198 35 E C 1.905 178.480 176.600 -0.042 0.000 1.007 35 E CA 1.746 58.139 56.400 -0.011 0.000 0.809 35 E CB -0.039 29.657 29.700 -0.007 0.000 0.749 35 E HN 0.377 nan 8.360 nan 0.000 0.450 36 D N 0.139 120.507 120.400 -0.054 0.000 2.097 36 D HA -0.184 4.464 4.640 0.013 0.000 0.195 36 D C 1.900 178.101 176.300 -0.166 0.000 0.989 36 D CA 0.940 54.882 54.000 -0.097 0.000 0.827 36 D CB -0.318 40.429 40.800 -0.089 0.000 0.966 36 D HN 0.137 nan 8.370 nan 0.000 0.456 37 M N 0.876 120.356 119.600 -0.200 0.000 2.080 37 M HA -0.141 4.346 4.480 0.013 0.000 0.260 37 M C 2.034 178.213 176.300 -0.202 0.000 1.068 37 M CA 1.118 56.233 55.300 -0.307 0.000 1.109 37 M CB -0.497 31.828 32.600 -0.459 0.000 1.342 37 M HN -0.148 nan 8.290 nan 0.000 0.405 38 V N -0.456 119.396 119.914 -0.105 0.000 2.282 38 V HA -0.341 3.786 4.120 0.013 0.000 0.249 38 V C 2.255 178.295 176.094 -0.091 0.000 1.057 38 V CA 2.389 64.657 62.300 -0.052 0.000 1.032 38 V CB -1.487 30.326 31.823 -0.016 0.000 0.645 38 V HN 0.547 nan 8.190 nan 0.000 0.447 39 T N 0.009 114.496 114.554 -0.111 0.000 2.720 39 T HA -0.183 4.175 4.350 0.013 0.000 0.268 39 T C 1.925 176.501 174.700 -0.207 0.000 1.037 39 T CA 1.764 63.792 62.100 -0.121 0.000 1.144 39 T CB -0.259 68.546 68.868 -0.106 0.000 0.864 39 T HN 0.294 nan 8.240 nan 0.000 0.444 40 V N 2.102 121.815 119.914 -0.336 0.000 2.261 40 V HA -0.180 3.947 4.120 0.013 0.000 0.246 40 V C 2.828 178.458 176.094 -0.773 0.000 1.047 40 V CA 1.964 63.876 62.300 -0.647 0.000 1.015 40 V CB -1.063 30.257 31.823 -0.838 0.000 0.642 40 V HN 0.545 nan 8.190 nan 0.000 0.446 41 V N -1.114 118.528 119.914 -0.453 0.000 2.594 41 V HA -0.225 3.902 4.120 0.013 0.000 0.253 41 V C 2.335 178.476 176.094 0.080 0.000 1.069 41 V CA 2.329 64.600 62.300 -0.048 0.000 1.082 41 V CB -0.812 31.081 31.823 0.117 0.000 0.680 41 V HN 0.545 nan 8.190 nan 0.000 0.469 42 E N 1.439 121.625 120.200 -0.023 0.000 2.051 42 E HA -0.204 4.154 4.350 0.013 0.000 0.192 42 E C 1.830 178.467 176.600 0.062 0.000 0.991 42 E CA 1.878 58.293 56.400 0.025 0.000 0.799 42 E CB -0.522 29.171 29.700 -0.011 0.000 0.748 42 E HN 0.645 nan 8.360 nan 0.000 0.449 43 D N -0.818 119.575 120.400 -0.012 0.000 2.218 43 D HA -0.152 4.495 4.640 0.013 0.000 0.204 43 D C 1.398 177.860 176.300 0.271 0.000 0.976 43 D CA 0.663 54.695 54.000 0.053 0.000 0.853 43 D CB -0.212 40.542 40.800 -0.078 0.000 0.939 43 D HN 0.338 nan 8.370 nan 0.000 0.481 44 W N 0.573 121.958 121.300 0.142 0.000 2.408 44 W HA 0.046 4.704 4.660 -0.004 0.000 0.311 44 W C 2.344 179.063 176.519 0.332 0.000 1.190 44 W CA 0.366 57.859 57.345 0.247 0.000 1.321 44 W CB -1.092 28.479 29.460 0.186 0.000 1.143 44 W HN 0.053 nan 8.180 nan 0.000 0.501 45 M N 0.301 120.137 119.600 0.394 0.000 2.159 45 M HA -0.212 4.276 4.480 0.013 0.000 0.263 45 M C 1.733 178.156 176.300 0.205 0.000 1.063 45 M CA 1.405 56.784 55.300 0.131 0.000 1.110 45 M CB -0.831 31.753 32.600 -0.027 0.000 1.374 45 M HN -0.113 nan 8.290 nan 0.000 0.411 46 N N 0.616 119.451 118.700 0.224 0.000 2.104 46 N HA -0.174 4.573 4.740 0.013 0.000 0.190 46 N C 1.584 177.247 175.510 0.255 0.000 1.024 46 N CA 1.424 54.587 53.050 0.188 0.000 0.853 46 N CB -0.609 37.974 38.487 0.161 0.000 1.008 46 N HN 0.424 nan 8.380 nan 0.000 0.424 47 F N 0.560 120.655 119.950 0.240 0.000 2.126 47 F HA -0.247 4.284 4.527 0.007 0.000 0.299 47 F C 2.076 178.034 175.800 0.263 0.000 1.096 47 F CA 1.257 59.406 58.000 0.247 0.000 1.255 47 F CB -0.372 38.810 39.000 0.303 0.000 0.997 47 F HN -0.060 nan 8.300 nan 0.000 0.479 48 Y N 0.768 120.986 120.300 -0.137 0.000 2.145 48 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 48 Y C 2.458 178.315 175.900 -0.072 0.000 1.145 48 Y CA 1.395 59.371 58.100 -0.206 0.000 1.148 48 Y CB -0.689 37.739 38.460 -0.054 0.000 0.981 48 Y HN 0.052 nan 8.280 nan 0.000 0.507 49 I N 0.115 120.743 120.570 0.096 0.000 2.567 49 I HA -0.296 3.881 4.170 0.013 0.000 0.257 49 I C 1.619 177.744 176.117 0.012 0.000 1.184 49 I CA 1.320 62.651 61.300 0.051 0.000 1.451 49 I CB -1.317 36.705 38.000 0.036 0.000 1.089 49 I HN 0.406 nan 8.210 nan 0.000 0.441 50 N N -0.195 118.491 118.700 -0.022 0.000 2.148 50 N HA -0.194 4.554 4.740 0.013 0.000 0.186 50 N C 2.031 177.470 175.510 -0.119 0.000 1.031 50 N CA 0.773 53.797 53.050 -0.043 0.000 0.848 50 N CB -0.153 38.342 38.487 0.013 0.000 1.005 50 N HN 0.219 nan 8.380 nan 0.000 0.427 51 Y N 1.084 121.157 120.300 -0.377 0.000 2.060 51 Y HA -0.297 4.256 4.550 0.005 0.000 0.276 51 Y C 1.918 177.608 175.900 -0.351 0.000 1.127 51 Y CA 1.617 59.452 58.100 -0.441 0.000 1.104 51 Y CB -0.730 37.268 38.460 -0.771 0.000 0.983 51 Y HN 0.068 nan 8.280 nan 0.000 0.483 52 Y N 0.787 121.021 120.300 -0.110 0.000 2.228 52 Y HA -0.296 4.258 4.550 0.007 0.000 0.285 52 Y C 2.827 178.618 175.900 -0.183 0.000 1.178 52 Y CA 2.061 60.088 58.100 -0.122 0.000 1.202 52 Y CB -0.456 37.990 38.460 -0.022 0.000 0.974 52 Y HN 0.178 nan 8.280 nan 0.000 0.527 53 R N 0.193 120.665 120.500 -0.046 0.000 2.120 53 R HA -0.185 4.163 4.340 0.013 0.000 0.234 53 R C 1.797 178.015 176.300 -0.136 0.000 1.123 53 R CA 1.330 57.393 56.100 -0.062 0.000 0.975 53 R CB -0.043 30.228 30.300 -0.049 0.000 0.866 53 R HN 0.329 nan 8.270 nan 0.000 0.446 54 Q N -0.126 119.522 119.800 -0.252 0.000 2.230 54 Q HA -0.095 4.253 4.340 0.013 0.000 0.202 54 Q C 1.795 177.605 176.000 -0.315 0.000 0.963 54 Q CA 1.067 56.695 55.803 -0.292 0.000 0.866 54 Q CB 0.224 28.725 28.738 -0.394 0.000 0.931 54 Q HN 0.431 nan 8.270 nan 0.000 0.452 55 Q N -0.303 119.266 119.800 -0.385 0.000 2.297 55 Q HA 0.083 4.430 4.340 0.013 0.000 0.203 55 Q C 0.839 176.769 176.000 -0.118 0.000 0.931 55 Q CA 0.031 55.658 55.803 -0.293 0.000 0.885 55 Q CB 0.148 28.644 28.738 -0.404 0.000 0.991 55 Q HN 0.132 nan 8.270 nan 0.000 0.498 56 V N 1.750 121.627 119.914 -0.062 0.000 3.230 56 V HA -0.055 4.073 4.120 0.013 0.000 0.302 56 V C 0.647 176.724 176.094 -0.028 0.000 1.158 56 V CA 0.804 63.099 62.300 -0.007 0.000 1.279 56 V CB 0.343 32.166 31.823 -0.000 0.000 0.983 56 V HN 0.179 nan 8.190 nan 0.000 0.506 57 T N 1.272 115.818 114.554 -0.013 0.000 2.893 57 T HA 0.668 5.025 4.350 0.013 0.000 0.291 57 T C -0.036 174.655 174.700 -0.014 0.000 1.028 57 T CA 0.839 62.928 62.100 -0.018 0.000 0.995 57 T CB 1.054 69.914 68.868 -0.014 0.000 1.051 57 T HN 1.945 nan 8.240 nan 0.000 0.470 58 G N 2.755 111.544 108.800 -0.017 0.000 2.632 58 G HA2 -0.146 3.821 3.960 0.013 0.000 0.224 58 G HA3 -0.146 3.821 3.960 0.013 0.000 0.224 58 G C -0.145 174.747 174.900 -0.014 0.000 1.341 58 G CA 0.060 45.151 45.100 -0.014 0.000 0.880 58 G HN 1.049 nan 8.290 nan 0.000 0.566 59 E N 0.658 120.851 120.200 -0.011 0.000 2.521 59 E HA 0.078 4.436 4.350 0.013 0.000 0.270 59 E C -1.078 175.516 176.600 -0.010 0.000 1.082 59 E CA 0.037 56.431 56.400 -0.010 0.000 0.997 59 E CB 0.540 30.235 29.700 -0.008 0.000 0.990 59 E HN 0.147 nan 8.360 nan 0.000 0.458 60 P HA -0.114 nan 4.420 nan 0.000 0.213 60 P C 0.722 178.018 177.300 -0.008 0.000 1.170 60 P CA 1.301 64.395 63.100 -0.009 0.000 0.889 60 P CB 0.137 31.831 31.700 -0.009 0.000 0.782 61 Q N -0.883 118.913 119.800 -0.007 0.000 2.308 61 Q HA -0.226 4.121 4.340 0.013 0.000 0.209 61 Q C 1.905 177.901 176.000 -0.006 0.000 0.985 61 Q CA 1.260 57.059 55.803 -0.006 0.000 0.881 61 Q CB -0.243 28.492 28.738 -0.005 0.000 0.917 61 Q HN 0.176 nan 8.270 nan 0.000 0.443 62 E N -0.320 119.876 120.200 -0.007 0.000 2.162 62 E HA 0.025 4.382 4.350 0.013 0.000 0.193 62 E C 1.504 178.100 176.600 -0.007 0.000 0.953 62 E CA 0.408 56.804 56.400 -0.006 0.000 0.849 62 E CB 0.092 29.788 29.700 -0.006 0.000 0.810 62 E HN 0.169 nan 8.360 nan 0.000 0.470 63 R N 0.860 121.355 120.500 -0.008 0.000 2.104 63 R HA -0.113 4.234 4.340 0.013 0.000 0.219 63 R C 1.470 177.765 176.300 -0.009 0.000 1.150 63 R CA 1.787 57.882 56.100 -0.009 0.000 0.900 63 R CB -0.573 29.720 30.300 -0.012 0.000 0.804 63 R HN 0.068 nan 8.270 nan 0.000 0.448 64 D N 0.715 121.109 120.400 -0.010 0.000 2.244 64 D HA -0.218 4.429 4.640 0.013 0.000 0.197 64 D C 1.797 178.092 176.300 -0.009 0.000 1.006 64 D CA 1.366 55.360 54.000 -0.009 0.000 0.888 64 D CB -0.079 40.715 40.800 -0.008 0.000 0.912 64 D HN 0.347 nan 8.370 nan 0.000 0.452 65 K N 0.282 120.677 120.400 -0.009 0.000 2.097 65 K HA -0.089 4.238 4.320 0.013 0.000 0.206 65 K C 2.170 178.763 176.600 -0.012 0.000 1.049 65 K CA 0.972 57.254 56.287 -0.009 0.000 0.933 65 K CB -0.047 32.449 32.500 -0.008 0.000 0.717 65 K HN 0.044 nan 8.250 nan 0.000 0.442 66 A N 1.581 124.394 122.820 -0.011 0.000 1.858 66 A HA -0.139 4.189 4.320 0.013 0.000 0.216 66 A C 1.993 179.564 177.584 -0.021 0.000 1.190 66 A CA 1.238 53.266 52.037 -0.015 0.000 0.617 66 A CB -0.729 18.266 19.000 -0.009 0.000 0.827 66 A HN 0.217 nan 8.150 nan 0.000 0.443 67 L N -0.626 120.589 121.223 -0.015 0.000 2.551 67 L HA -0.219 4.129 4.340 0.013 0.000 0.230 67 L C 2.604 179.460 176.870 -0.024 0.000 1.163 67 L CA 0.927 55.757 54.840 -0.017 0.000 0.826 67 L CB -0.589 41.466 42.059 -0.007 0.000 0.943 67 L HN 0.560 nan 8.230 nan 0.000 0.452 68 Q N -0.061 119.726 119.800 -0.022 0.000 2.008 68 Q HA -0.153 4.195 4.340 0.013 0.000 0.196 68 Q C 2.131 178.113 176.000 -0.030 0.000 0.973 68 Q CA 1.134 56.924 55.803 -0.021 0.000 0.826 68 Q CB 0.122 28.850 28.738 -0.015 0.000 0.894 68 Q HN 0.455 nan 8.270 nan 0.000 0.439 69 E N 0.349 120.530 120.200 -0.032 0.000 2.038 69 E HA -0.226 4.132 4.350 0.013 0.000 0.195 69 E C 2.055 178.620 176.600 -0.059 0.000 1.000 69 E CA 1.025 57.402 56.400 -0.038 0.000 0.803 69 E CB -0.163 29.517 29.700 -0.035 0.000 0.750 69 E HN 0.148 nan 8.360 nan 0.000 0.448 70 L N 1.531 122.711 121.223 -0.071 0.000 2.051 70 L HA -0.247 4.101 4.340 0.013 0.000 0.214 70 L C 2.345 179.145 176.870 -0.117 0.000 1.076 70 L CA 1.937 56.712 54.840 -0.108 0.000 0.758 70 L CB -0.426 41.569 42.059 -0.108 0.000 0.890 70 L HN -0.044 nan 8.230 nan 0.000 0.433 71 R N -1.760 118.691 120.500 -0.082 0.000 2.148 71 R HA -0.138 4.210 4.340 0.013 0.000 0.223 71 R C 2.161 178.411 176.300 -0.082 0.000 1.088 71 R CA 1.010 57.061 56.100 -0.082 0.000 0.985 71 R CB 0.005 30.278 30.300 -0.045 0.000 0.880 71 R HN 0.393 nan 8.270 nan 0.000 0.451 72 Q N 0.203 119.965 119.800 -0.063 0.000 2.089 72 Q HA -0.018 4.329 4.340 0.013 0.000 0.195 72 Q C 1.725 177.693 176.000 -0.053 0.000 0.963 72 Q CA 1.262 57.038 55.803 -0.046 0.000 0.834 72 Q CB 0.077 28.798 28.738 -0.028 0.000 0.906 72 Q HN 0.228 nan 8.270 nan 0.000 0.452 73 E N 0.226 120.388 120.200 -0.064 0.000 2.209 73 E HA -0.141 4.216 4.350 0.013 0.000 0.196 73 E C 1.974 178.523 176.600 -0.084 0.000 0.993 73 E CA 0.661 57.028 56.400 -0.056 0.000 0.819 73 E CB -0.079 29.586 29.700 -0.058 0.000 0.745 73 E HN 0.357 nan 8.360 nan 0.000 0.477 74 L N 0.672 121.784 121.223 -0.185 0.000 2.027 74 L HA -0.184 4.163 4.340 0.013 0.000 0.206 74 L C 2.177 178.952 176.870 -0.158 0.000 1.074 74 L CA 0.921 55.534 54.840 -0.379 0.000 0.745 74 L CB -0.422 41.258 42.059 -0.630 0.000 0.898 74 L HN 0.076 nan 8.230 nan 0.000 0.433 75 N N -0.262 118.384 118.700 -0.090 0.000 2.018 75 N HA -0.185 4.563 4.740 0.013 0.000 0.196 75 N C 1.727 177.267 175.510 0.049 0.000 1.043 75 N CA 2.078 55.127 53.050 -0.003 0.000 0.856 75 N CB -0.480 38.004 38.487 -0.005 0.000 1.042 75 N HN 0.168 nan 8.380 nan 0.000 0.423 76 T N 0.468 115.041 114.554 0.032 0.000 2.822 76 T HA -0.118 4.239 4.350 0.013 0.000 0.270 76 T C 1.679 176.435 174.700 0.092 0.000 1.064 76 T CA 0.783 62.914 62.100 0.053 0.000 1.131 76 T CB -0.159 68.727 68.868 0.031 0.000 0.858 76 T HN 0.051 nan 8.240 nan 0.000 0.483 77 L N 0.458 121.756 121.223 0.126 0.000 2.102 77 L HA 0.306 4.653 4.340 0.013 0.000 0.202 77 L C 2.742 179.758 176.870 0.243 0.000 1.076 77 L CA 1.223 56.178 54.840 0.192 0.000 0.761 77 L CB -1.003 41.229 42.059 0.288 0.000 0.921 77 L HN 0.188 nan 8.230 nan 0.000 0.444 78 A N -0.380 122.618 122.820 0.298 0.000 1.902 78 A HA -0.227 4.100 4.320 0.013 0.000 0.217 78 A C 2.135 179.891 177.584 0.286 0.000 1.181 78 A CA 1.811 54.027 52.037 0.300 0.000 0.623 78 A CB -0.704 18.477 19.000 0.302 0.000 0.818 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 N N 0.199 119.019 118.700 0.200 0.000 2.060 79 N HA -0.147 4.601 4.740 0.013 0.000 0.195 79 N C -0.604 175.018 175.510 0.186 0.000 1.028 79 N CA 2.157 55.308 53.050 0.168 0.000 0.861 79 N CB -1.590 36.965 38.487 0.114 0.000 1.029 79 N HN 0.329 nan 8.380 nan 0.000 0.428 80 P HA -0.097 nan 4.420 nan 0.000 0.213 80 P C 1.518 178.955 177.300 0.228 0.000 1.170 80 P CA 0.777 63.980 63.100 0.172 0.000 0.893 80 P CB -0.236 31.553 31.700 0.149 0.000 0.784 81 F N -0.065 119.962 119.950 0.128 0.000 2.184 81 F HA -0.225 4.312 4.527 0.017 0.000 0.301 81 F C 1.802 177.744 175.800 0.236 0.000 1.076 81 F CA 1.439 59.547 58.000 0.180 0.000 1.295 81 F CB -0.698 38.389 39.000 0.144 0.000 1.026 81 F HN -0.210 nan 8.300 nan 0.000 0.494 82 L N -0.465 120.961 121.223 0.339 0.000 2.095 82 L HA -0.069 4.279 4.340 0.013 0.000 0.204 82 L C 2.836 179.780 176.870 0.123 0.000 1.080 82 L CA 0.938 55.900 54.840 0.205 0.000 0.759 82 L CB -0.990 41.203 42.059 0.223 0.000 0.914 82 L HN 0.206 nan 8.230 nan 0.000 0.439 83 A N 0.070 122.968 122.820 0.129 0.000 1.940 83 A HA -0.237 4.091 4.320 0.013 0.000 0.219 83 A C 2.235 179.886 177.584 0.111 0.000 1.176 83 A CA 1.669 53.769 52.037 0.104 0.000 0.631 83 A CB -0.339 18.716 19.000 0.093 0.000 0.814 83 A HN 0.289 nan 8.150 nan 0.000 0.446 84 K N -1.656 118.818 120.400 0.123 0.000 1.970 84 K HA -0.208 4.119 4.320 0.013 0.000 0.225 84 K C 1.887 178.660 176.600 0.288 0.000 1.045 84 K CA 1.940 58.338 56.287 0.186 0.000 1.002 84 K CB -0.618 31.974 32.500 0.152 0.000 0.743 84 K HN 0.473 nan 8.250 nan 0.000 0.445 85 Y N 1.717 122.070 120.300 0.087 0.000 2.173 85 Y HA -0.376 4.185 4.550 0.017 0.000 0.282 85 Y C 2.533 178.413 175.900 -0.034 0.000 1.192 85 Y CA 1.861 59.768 58.100 -0.323 0.000 1.176 85 Y CB -0.155 37.777 38.460 -0.880 0.000 0.969 85 Y HN 0.101 nan 8.280 nan 0.000 0.519 86 R N 0.762 121.339 120.500 0.130 0.000 2.171 86 R HA -0.216 4.132 4.340 0.013 0.000 0.226 86 R C 1.759 178.088 176.300 0.048 0.000 1.113 86 R CA 2.507 58.661 56.100 0.091 0.000 0.887 86 R CB -0.910 29.439 30.300 0.082 0.000 0.830 86 R HN 0.316 nan 8.270 nan 0.000 0.432 87 D N -0.559 119.882 120.400 0.067 0.000 2.265 87 D HA -0.167 4.480 4.640 0.013 0.000 0.208 87 D C 1.539 177.865 176.300 0.044 0.000 0.977 87 D CA 1.078 55.105 54.000 0.046 0.000 0.871 87 D CB -0.282 40.553 40.800 0.057 0.000 0.925 87 D HN 0.314 nan 8.370 nan 0.000 0.485 88 F N 0.764 120.664 119.950 -0.082 0.000 2.113 88 F HA -0.051 4.484 4.527 0.014 0.000 0.297 88 F C 1.888 177.560 175.800 -0.214 0.000 1.103 88 F CA 0.985 58.924 58.000 -0.102 0.000 1.248 88 F CB -0.218 38.773 39.000 -0.015 0.000 0.999 88 F HN -0.112 nan 8.300 nan 0.000 0.475 89 L N 0.611 121.702 121.223 -0.220 0.000 2.131 89 L HA -0.210 4.138 4.340 0.013 0.000 0.210 89 L C 1.932 178.635 176.870 -0.279 0.000 1.092 89 L CA 1.568 56.211 54.840 -0.330 0.000 0.759 89 L CB -0.529 41.419 42.059 -0.185 0.000 0.903 89 L HN 0.120 nan 8.230 nan 0.000 0.435 90 K N -0.356 119.935 120.400 -0.181 0.000 2.665 90 K HA 0.029 4.357 4.320 0.013 0.000 0.214 90 K C 0.493 177.003 176.600 -0.150 0.000 1.032 90 K CA -0.149 56.060 56.287 -0.131 0.000 1.198 90 K CB 0.206 32.665 32.500 -0.068 0.000 0.941 90 K HN 0.067 nan 8.250 nan 0.000 0.491 91 S N 0.000 115.556 115.700 -0.241 0.000 2.498 91 S HA 0.000 4.478 4.470 0.013 0.000 0.327 91 S CA 0.000 58.073 58.200 -0.211 0.000 1.107 91 S CB 0.000 63.045 63.200 -0.258 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517