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 3o3w_1_G DATA FIRST_RESID 17 DATA SEQUENCE NPNEAYRHYX KKLSYETDIA DLSIDIKKGY EGIIVVDVRD AEAYKECHIP DATA SEQUENCE TAISIPGNKI NEDTTKRLSK EKVIITYcWG PAcNGATKAA AKFAQLGFRV DATA SEQUENCE KELIGGIEYW RKEN 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.544 175.510 0.057 0.000 1.280 17 N CA 0.000 53.071 53.050 0.035 0.000 0.885 17 N CB 0.000 38.503 38.487 0.026 0.000 1.341 18 P HA -0.180 nan 4.420 nan 0.000 0.222 18 P C 0.835 178.211 177.300 0.126 0.000 1.155 18 P CA 1.594 64.749 63.100 0.091 0.000 0.890 18 P CB 0.372 32.104 31.700 0.053 0.000 0.790 19 N N -1.122 117.637 118.700 0.098 0.000 2.084 19 N HA -0.150 4.512 4.740 -0.130 0.000 0.190 19 N C 1.714 177.315 175.510 0.151 0.000 1.030 19 N CA 1.121 54.249 53.050 0.131 0.000 0.849 19 N CB -0.661 37.877 38.487 0.085 0.000 1.012 19 N HN 0.326 nan 8.380 nan 0.000 0.423 20 E N 0.321 120.578 120.200 0.094 0.000 2.058 20 E HA -0.187 4.085 4.350 -0.130 0.000 0.194 20 E C 1.812 178.449 176.600 0.062 0.000 0.997 20 E CA 1.208 57.645 56.400 0.061 0.000 0.801 20 E CB -0.092 29.621 29.700 0.022 0.000 0.746 20 E HN 0.381 nan 8.360 nan 0.000 0.450 21 A N 0.413 123.283 122.820 0.084 0.000 1.877 21 A HA -0.224 4.018 4.320 -0.130 0.000 0.216 21 A C 2.082 179.790 177.584 0.207 0.000 1.186 21 A CA 1.613 53.695 52.037 0.075 0.000 0.620 21 A CB -1.083 18.066 19.000 0.247 0.000 0.822 21 A HN 0.571 nan 8.150 nan 0.000 0.443 22 Y N 0.739 121.143 120.300 0.175 0.000 2.081 22 Y HA -0.267 4.205 4.550 -0.129 0.000 0.280 22 Y C 2.524 178.500 175.900 0.126 0.000 1.163 22 Y CA 2.235 60.448 58.100 0.189 0.000 1.135 22 Y CB -0.447 38.082 38.460 0.114 0.000 0.970 22 Y HN 0.280 nan 8.280 nan 0.000 0.498 23 R N -1.442 119.070 120.500 0.020 0.000 2.096 23 R HA -0.222 4.040 4.340 -0.130 0.000 0.235 23 R C 2.183 178.425 176.300 -0.098 0.000 1.127 23 R CA 1.591 57.638 56.100 -0.089 0.000 0.968 23 R CB -0.691 29.617 30.300 0.015 0.000 0.861 23 R HN 0.513 nan 8.270 nan 0.000 0.440 24 H N -0.135 118.835 119.070 -0.166 0.000 2.293 24 H HA -0.104 4.373 4.556 -0.130 0.000 0.300 24 H C 0.124 175.316 175.328 -0.226 0.000 1.082 24 H CA 1.387 57.296 56.048 -0.231 0.000 1.308 24 H CB -0.220 29.307 29.762 -0.391 0.000 1.375 24 H HN -0.008 nan 8.280 nan 0.000 0.495 28 K N 2.139 122.451 120.400 -0.147 0.000 2.044 28 K HA -0.061 4.181 4.320 -0.130 0.000 0.210 28 K C 1.885 178.481 176.600 -0.007 0.000 1.049 28 K CA 1.563 57.841 56.287 -0.014 0.000 0.927 28 K CB -0.117 32.303 32.500 -0.134 0.000 0.713 28 K HN 0.077 nan 8.250 nan 0.000 0.443 29 L N 1.015 122.201 121.223 -0.062 0.000 2.191 29 L HA -0.155 4.107 4.340 -0.130 0.000 0.212 29 L C 2.476 179.296 176.870 -0.083 0.000 1.103 29 L CA 1.416 56.230 54.840 -0.045 0.000 0.769 29 L CB -0.395 41.635 42.059 -0.048 0.000 0.908 29 L HN 0.373 nan 8.230 nan 0.000 0.438 30 S N -1.751 113.825 115.700 -0.207 0.000 2.496 30 S HA -0.083 4.309 4.470 -0.130 0.000 0.224 30 S C 1.662 176.134 174.600 -0.214 0.000 0.996 30 S CA 0.277 58.317 58.200 -0.265 0.000 0.927 30 S CB -0.263 62.682 63.200 -0.425 0.000 0.774 30 S HN 0.377 nan 8.310 nan 0.000 0.524 31 Y N 2.583 122.873 120.300 -0.017 0.000 2.436 31 Y HA 0.357 4.829 4.550 -0.130 0.000 0.288 31 Y C 1.144 177.048 175.900 0.007 0.000 1.112 31 Y CA -0.348 57.749 58.100 -0.005 0.000 1.220 31 Y CB 0.018 38.470 38.460 -0.012 0.000 1.073 31 Y HN 0.580 nan 8.280 nan 0.000 0.552 32 E N -0.974 119.320 120.200 0.156 0.000 2.359 32 E HA 0.557 4.829 4.350 -0.130 0.000 0.266 32 E C -0.920 175.724 176.600 0.074 0.000 0.920 32 E CA -0.952 55.513 56.400 0.108 0.000 0.788 32 E CB 2.590 32.354 29.700 0.105 0.000 1.279 32 E HN -0.097 nan 8.360 nan 0.000 0.438 33 T N 0.062 114.661 114.554 0.075 0.000 2.896 33 T HA 0.313 4.585 4.350 -0.130 0.000 0.297 33 T C -1.552 173.200 174.700 0.088 0.000 1.108 33 T CA -0.665 61.476 62.100 0.067 0.000 1.004 33 T CB 1.460 70.364 68.868 0.060 0.000 1.159 33 T HN 0.657 nan 8.240 nan 0.000 0.499 34 D N 2.718 123.170 120.400 0.087 0.000 2.494 34 D HA 0.312 4.874 4.640 -0.130 0.000 0.259 34 D C 1.595 177.973 176.300 0.131 0.000 1.109 34 D CA -0.812 53.255 54.000 0.113 0.000 1.040 34 D CB 0.468 41.321 40.800 0.089 0.000 1.175 34 D HN 0.343 nan 8.370 nan 0.000 0.584 35 I N 0.364 121.024 120.570 0.150 0.000 2.163 35 I HA -0.235 3.857 4.170 -0.130 0.000 0.243 35 I C 2.504 178.674 176.117 0.089 0.000 1.085 35 I CA 1.533 62.931 61.300 0.164 0.000 1.347 35 I CB -1.808 36.248 38.000 0.092 0.000 1.044 35 I HN 0.607 nan 8.210 nan 0.000 0.408 36 A N 1.180 124.018 122.820 0.030 0.000 1.859 36 A HA -0.256 3.986 4.320 -0.130 0.000 0.217 36 A C 2.030 179.631 177.584 0.028 0.000 1.198 36 A CA 2.376 54.412 52.037 -0.001 0.000 0.629 36 A CB -0.912 18.081 19.000 -0.012 0.000 0.830 36 A HN 0.374 nan 8.150 nan 0.000 0.446 37 D N -0.248 120.175 120.400 0.037 0.000 2.104 37 D HA -0.153 4.409 4.640 -0.130 0.000 0.194 37 D C 1.882 178.217 176.300 0.059 0.000 0.994 37 D CA 1.046 55.064 54.000 0.030 0.000 0.830 37 D CB -0.425 40.388 40.800 0.021 0.000 0.959 37 D HN 0.291 nan 8.370 nan 0.000 0.452 38 L N 0.533 121.822 121.223 0.109 0.000 2.046 38 L HA -0.160 4.102 4.340 -0.130 0.000 0.208 38 L C 2.224 179.228 176.870 0.224 0.000 1.077 38 L CA 1.590 56.521 54.840 0.152 0.000 0.747 38 L CB -0.800 41.371 42.059 0.187 0.000 0.896 38 L HN 0.030 nan 8.230 nan 0.000 0.432 39 S N 0.032 115.896 115.700 0.273 0.000 2.359 39 S HA -0.176 4.216 4.470 -0.130 0.000 0.224 39 S C 2.030 176.711 174.600 0.136 0.000 1.035 39 S CA 1.364 59.711 58.200 0.245 0.000 1.018 39 S CB -0.096 63.098 63.200 -0.010 0.000 0.876 39 S HN 0.403 nan 8.310 nan 0.000 0.448 40 I N 2.396 123.008 120.570 0.071 0.000 2.179 40 I HA -0.138 3.954 4.170 -0.130 0.000 0.242 40 I C 2.162 178.309 176.117 0.051 0.000 1.088 40 I CA 1.403 62.726 61.300 0.038 0.000 1.357 40 I CB -1.662 36.341 38.000 0.006 0.000 1.051 40 I HN 0.361 nan 8.210 nan 0.000 0.409 41 D N 0.975 121.407 120.400 0.054 0.000 2.092 41 D HA -0.173 4.389 4.640 -0.130 0.000 0.193 41 D C 2.365 178.736 176.300 0.119 0.000 0.994 41 D CA 1.370 55.410 54.000 0.067 0.000 0.828 41 D CB -0.100 40.740 40.800 0.066 0.000 0.963 41 D HN 0.339 nan 8.370 nan 0.000 0.450 42 I N 0.983 121.631 120.570 0.129 0.000 2.179 42 I HA -0.255 3.837 4.170 -0.130 0.000 0.242 42 I C 2.564 178.749 176.117 0.113 0.000 1.088 42 I CA 0.993 62.368 61.300 0.126 0.000 1.357 42 I CB -0.285 37.804 38.000 0.149 0.000 1.051 42 I HN -0.050 nan 8.210 nan 0.000 0.409 43 K N 1.435 121.901 120.400 0.111 0.000 2.160 43 K HA -0.228 4.014 4.320 -0.130 0.000 0.206 43 K C 1.992 178.632 176.600 0.066 0.000 1.047 43 K CA 1.579 57.914 56.287 0.081 0.000 0.930 43 K CB 0.104 32.640 32.500 0.060 0.000 0.720 43 K HN 0.315 nan 8.250 nan 0.000 0.450 44 K N -1.720 118.724 120.400 0.072 0.000 2.020 44 K HA 0.060 4.302 4.320 -0.130 0.000 0.206 44 K C 0.924 177.572 176.600 0.080 0.000 1.038 44 K CA 1.063 57.392 56.287 0.069 0.000 0.947 44 K CB 0.234 32.778 32.500 0.073 0.000 0.744 44 K HN 0.312 nan 8.250 nan 0.000 0.442 45 G N 0.791 109.655 108.800 0.108 0.000 2.263 45 G HA2 -0.196 3.686 3.960 -0.130 0.000 0.207 45 G HA3 -0.196 3.686 3.960 -0.130 0.000 0.207 45 G C -0.934 174.038 174.900 0.120 0.000 1.072 45 G CA -0.762 44.394 45.100 0.094 0.000 0.800 45 G HN 0.315 nan 8.290 nan 0.000 0.491 46 Y N 1.379 121.691 120.300 0.019 0.000 2.802 46 Y HA 0.264 4.736 4.550 -0.131 0.000 0.351 46 Y C 1.254 177.161 175.900 0.012 0.000 1.237 46 Y CA 0.548 58.657 58.100 0.015 0.000 1.599 46 Y CB 0.500 38.970 38.460 0.016 0.000 1.214 46 Y HN 0.352 nan 8.280 nan 0.000 0.520 47 E N 3.735 123.732 120.200 -0.339 0.000 2.321 47 E HA 0.075 4.347 4.350 -0.130 0.000 0.189 47 E C 1.093 177.396 176.600 -0.496 0.000 1.125 47 E CA 0.395 56.611 56.400 -0.307 0.000 1.005 47 E CB 0.091 29.687 29.700 -0.173 0.000 1.140 47 E HN 0.904 nan 8.360 nan 0.000 0.457 48 G N 0.626 108.847 108.800 -0.964 0.000 3.342 48 G HA2 0.206 4.088 3.960 -0.130 0.000 0.252 48 G HA3 0.206 4.088 3.960 -0.130 0.000 0.252 48 G C 0.271 175.015 174.900 -0.260 0.000 1.011 48 G CA -0.272 44.361 45.100 -0.778 0.000 0.869 48 G HN 0.208 nan 8.290 nan 0.000 0.514 49 I N -1.662 118.831 120.570 -0.127 0.000 2.545 49 I HA 0.653 4.745 4.170 -0.130 0.000 0.292 49 I C -1.156 174.955 176.117 -0.010 0.000 1.040 49 I CA -1.448 59.883 61.300 0.052 0.000 1.068 49 I CB 2.399 40.521 38.000 0.203 0.000 1.251 49 I HN -0.241 nan 8.210 nan 0.000 0.424 50 I N 6.299 126.846 120.570 -0.039 0.000 2.405 50 I HA 0.295 4.387 4.170 -0.130 0.000 0.280 50 I C -0.369 175.691 176.117 -0.095 0.000 1.027 50 I CA -0.957 60.300 61.300 -0.072 0.000 1.161 50 I CB 1.727 39.666 38.000 -0.102 0.000 1.300 50 I HN 0.373 nan 8.210 nan 0.000 0.463 51 V N 7.355 127.241 119.914 -0.047 0.000 2.439 51 V HA 0.135 4.177 4.120 -0.130 0.000 0.271 51 V C 0.337 176.408 176.094 -0.037 0.000 1.040 51 V CA -0.249 62.041 62.300 -0.016 0.000 1.002 51 V CB 1.043 32.877 31.823 0.018 0.000 1.000 51 V HN 0.374 nan 8.190 nan 0.000 0.477 52 V N 4.306 124.157 119.914 -0.104 0.000 2.459 52 V HA 0.371 4.413 4.120 -0.130 0.000 0.295 52 V C -0.035 175.841 176.094 -0.364 0.000 1.029 52 V CA -0.688 61.501 62.300 -0.185 0.000 0.874 52 V CB 1.937 33.642 31.823 -0.197 0.000 0.985 52 V HN 0.815 nan 8.190 nan 0.000 0.438 53 D N 3.238 123.374 120.400 -0.440 0.000 2.313 53 D HA 0.259 4.821 4.640 -0.130 0.000 0.239 53 D C 0.575 176.590 176.300 -0.474 0.000 1.142 53 D CA -0.104 53.441 54.000 -0.759 0.000 0.847 53 D CB 2.122 42.721 40.800 -0.334 0.000 1.082 53 D HN 0.275 nan 8.370 nan 0.000 0.480 54 V N 4.475 124.102 119.914 -0.479 0.000 3.406 54 V HA 0.004 4.046 4.120 -0.130 0.000 0.263 54 V C 1.393 177.359 176.094 -0.214 0.000 1.172 54 V CA 0.514 62.659 62.300 -0.260 0.000 1.140 54 V CB -0.391 31.327 31.823 -0.175 0.000 0.784 54 V HN 0.404 nan 8.190 nan 0.000 0.467 55 R N 0.809 121.131 120.500 -0.297 0.000 2.893 55 R HA 0.108 4.370 4.340 -0.130 0.000 0.279 55 R C 0.054 176.309 176.300 -0.075 0.000 1.076 55 R CA -0.252 55.725 56.100 -0.204 0.000 1.203 55 R CB 0.061 30.073 30.300 -0.481 0.000 1.137 55 R HN 0.224 nan 8.270 nan 0.000 0.541 56 D N 0.015 120.444 120.400 0.048 0.000 2.378 56 D HA -0.004 4.558 4.640 -0.130 0.000 0.238 56 D C 1.000 177.326 176.300 0.044 0.000 1.180 56 D CA 0.348 54.380 54.000 0.053 0.000 0.895 56 D CB 0.757 41.624 40.800 0.112 0.000 1.192 56 D HN 0.602 nan 8.370 nan 0.000 0.438 57 A N 1.733 124.563 122.820 0.017 0.000 1.917 57 A HA -0.260 3.982 4.320 -0.130 0.000 0.219 57 A C 1.932 179.581 177.584 0.108 0.000 1.182 57 A CA 1.937 53.987 52.037 0.022 0.000 0.633 57 A CB -0.425 18.569 19.000 -0.010 0.000 0.819 57 A HN 0.580 nan 8.150 nan 0.000 0.448 58 E N 0.243 120.505 120.200 0.104 0.000 2.077 58 E HA -0.056 4.216 4.350 -0.130 0.000 0.193 58 E C 2.030 178.726 176.600 0.160 0.000 0.989 58 E CA 1.620 58.094 56.400 0.123 0.000 0.800 58 E CB -0.554 29.210 29.700 0.107 0.000 0.746 58 E HN 0.469 nan 8.360 nan 0.000 0.452 59 A N -0.392 122.541 122.820 0.189 0.000 1.933 59 A HA -0.191 4.051 4.320 -0.130 0.000 0.218 59 A C 2.252 179.910 177.584 0.124 0.000 1.175 59 A CA 1.619 53.779 52.037 0.205 0.000 0.628 59 A CB -1.029 18.110 19.000 0.231 0.000 0.814 59 A HN 0.535 nan 8.150 nan 0.000 0.444 60 Y N 0.179 120.477 120.300 -0.003 0.000 2.242 60 Y HA -0.090 4.380 4.550 -0.133 0.000 0.291 60 Y C 2.232 178.220 175.900 0.146 0.000 1.137 60 Y CA 2.116 60.228 58.100 0.021 0.000 1.181 60 Y CB -0.132 38.275 38.460 -0.087 0.000 0.989 60 Y HN 0.254 nan 8.280 nan 0.000 0.527 61 K N 0.058 120.621 120.400 0.271 0.000 2.228 61 K HA -0.120 4.122 4.320 -0.130 0.000 0.202 61 K C 1.820 178.465 176.600 0.075 0.000 1.051 61 K CA 1.270 57.670 56.287 0.189 0.000 0.960 61 K CB 0.030 32.636 32.500 0.177 0.000 0.743 61 K HN 0.428 nan 8.250 nan 0.000 0.458 62 E N -0.624 119.618 120.200 0.070 0.000 2.107 62 E HA -0.086 4.186 4.350 -0.130 0.000 0.191 62 E C 0.244 176.833 176.600 -0.017 0.000 0.982 62 E CA 0.868 57.295 56.400 0.045 0.000 0.809 62 E CB 0.208 29.961 29.700 0.089 0.000 0.756 62 E HN 0.437 nan 8.360 nan 0.000 0.459 63 C N -0.527 118.735 119.300 -0.063 0.000 3.099 63 C HA 0.564 4.946 4.460 -0.130 0.000 0.357 63 C C -1.530 173.341 174.990 -0.198 0.000 1.171 63 C CA -1.136 57.773 59.018 -0.182 0.000 1.129 63 C CB 0.383 28.074 27.740 -0.082 0.000 1.420 63 C HN 0.526 nan 8.230 nan 0.000 0.510 64 H N 0.287 119.202 119.070 -0.258 0.000 2.967 64 H HA 0.724 5.201 4.556 -0.133 0.000 0.318 64 H C -1.043 174.124 175.328 -0.268 0.000 1.375 64 H CA -1.042 54.841 56.048 -0.276 0.000 1.132 64 H CB 0.225 29.656 29.762 -0.551 0.000 1.848 64 H HN 0.844 nan 8.280 nan 0.000 0.524 65 I N 2.003 122.477 120.570 -0.161 0.000 2.710 65 I HA 0.116 4.208 4.170 -0.130 0.000 0.286 65 I C -2.039 173.996 176.117 -0.136 0.000 1.181 65 I CA -1.473 59.508 61.300 -0.531 0.000 1.430 65 I CB 0.325 37.647 38.000 -1.131 0.000 1.367 65 I HN 0.417 nan 8.210 nan 0.000 0.577 66 P HA -0.089 nan 4.420 nan 0.000 0.261 66 P C 0.561 177.878 177.300 0.028 0.000 1.173 66 P CA 0.786 63.887 63.100 0.001 0.000 0.760 66 P CB 0.291 32.024 31.700 0.054 0.000 0.783 67 T N -0.968 113.641 114.554 0.092 0.000 6.157 67 T HA -0.250 4.022 4.350 -0.130 0.000 0.281 67 T C 0.222 174.957 174.700 0.057 0.000 2.039 67 T CA 0.667 62.810 62.100 0.071 0.000 3.312 67 T CB -2.358 66.536 68.868 0.043 0.000 1.589 67 T HN 0.633 nan 8.240 nan 0.000 1.129 68 A N 1.021 123.891 122.820 0.083 0.000 2.304 68 A HA 0.808 5.050 4.320 -0.130 0.000 0.301 68 A C 0.684 178.300 177.584 0.053 0.000 1.132 68 A CA -0.594 51.486 52.037 0.073 0.000 0.819 68 A CB 0.464 19.571 19.000 0.178 0.000 1.094 68 A HN 1.325 nan 8.150 nan 0.000 0.492 69 I N -0.595 119.961 120.570 -0.025 0.000 2.793 69 I HA 0.693 4.785 4.170 -0.130 0.000 0.313 69 I C 0.172 176.059 176.117 -0.384 0.000 0.998 69 I CA -0.559 60.648 61.300 -0.155 0.000 1.140 69 I CB 1.948 39.862 38.000 -0.143 0.000 1.327 69 I HN 0.436 nan 8.210 nan 0.000 0.491 70 S N 4.750 119.998 115.700 -0.753 0.000 2.429 70 S HA 0.658 5.050 4.470 -0.130 0.000 0.302 70 S C -0.617 173.714 174.600 -0.448 0.000 1.115 70 S CA -0.575 57.090 58.200 -0.893 0.000 1.095 70 S CB -0.004 62.299 63.200 -1.496 0.000 0.987 70 S HN 0.555 nan 8.310 nan 0.000 0.474 71 I N 6.437 126.816 120.570 -0.318 0.000 2.649 71 I HA 0.269 4.361 4.170 -0.130 0.000 0.275 71 I C -2.578 173.432 176.117 -0.178 0.000 1.180 71 I CA -1.878 59.300 61.300 -0.204 0.000 1.049 71 I CB 2.129 40.059 38.000 -0.117 0.000 1.234 71 I HN 0.420 nan 8.210 nan 0.000 0.506 72 P HA -0.029 nan 4.420 nan 0.000 0.263 72 P C 1.174 178.401 177.300 -0.122 0.000 1.175 72 P CA 0.459 63.482 63.100 -0.129 0.000 0.761 72 P CB 0.888 32.529 31.700 -0.098 0.000 0.794 73 G N 3.773 112.512 108.800 -0.102 0.000 2.553 73 G HA2 -0.308 3.574 3.960 -0.130 0.000 0.218 73 G HA3 -0.308 3.574 3.960 -0.130 0.000 0.218 73 G C 0.778 175.612 174.900 -0.110 0.000 1.195 73 G CA 0.952 45.992 45.100 -0.100 0.000 0.779 73 G HN 0.680 nan 8.290 nan 0.000 0.577 74 N N -0.118 118.534 118.700 -0.079 0.000 2.523 74 N HA 0.096 4.758 4.740 -0.130 0.000 0.208 74 N C 0.906 176.364 175.510 -0.087 0.000 1.313 74 N CA 0.544 53.549 53.050 -0.075 0.000 0.853 74 N CB 0.312 38.771 38.487 -0.048 0.000 1.090 74 N HN 0.482 nan 8.380 nan 0.000 0.463 75 K N 0.197 120.528 120.400 -0.114 0.000 2.533 75 K HA 0.279 4.521 4.320 -0.130 0.000 0.202 75 K C -0.617 175.888 176.600 -0.158 0.000 1.096 75 K CA -0.275 55.943 56.287 -0.116 0.000 1.056 75 K CB 0.482 32.920 32.500 -0.104 0.000 0.890 75 K HN 0.136 nan 8.250 nan 0.000 0.552 76 I N 3.958 124.400 120.570 -0.214 0.000 2.337 76 I HA 0.099 4.191 4.170 -0.130 0.000 0.291 76 I C -0.124 175.829 176.117 -0.273 0.000 1.046 76 I CA -0.170 60.932 61.300 -0.331 0.000 1.324 76 I CB 0.311 37.979 38.000 -0.553 0.000 1.409 76 I HN 0.301 nan 8.210 nan 0.000 0.494 77 N N 4.147 122.714 118.700 -0.221 0.000 3.344 77 N HA 0.212 4.874 4.740 -0.130 0.000 0.296 77 N C -0.088 175.371 175.510 -0.085 0.000 1.571 77 N CA -0.788 52.180 53.050 -0.137 0.000 0.844 77 N CB 1.050 39.481 38.487 -0.092 0.000 1.718 77 N HN 0.345 nan 8.380 nan 0.000 0.589 78 E N -0.289 119.894 120.200 -0.028 0.000 2.347 78 E HA -0.066 4.206 4.350 -0.130 0.000 0.196 78 E C 0.053 176.660 176.600 0.012 0.000 1.008 78 E CA 0.897 57.310 56.400 0.022 0.000 0.852 78 E CB -0.024 29.694 29.700 0.029 0.000 0.783 78 E HN 0.391 nan 8.360 nan 0.000 0.505 79 D N 0.023 120.413 120.400 -0.017 0.000 2.194 79 D HA -0.067 4.495 4.640 -0.130 0.000 0.204 79 D C 1.604 177.889 176.300 -0.025 0.000 0.964 79 D CA 1.170 55.159 54.000 -0.018 0.000 0.846 79 D CB -0.025 40.758 40.800 -0.029 0.000 0.962 79 D HN 0.139 nan 8.370 nan 0.000 0.490 80 T N -1.573 112.953 114.554 -0.047 0.000 3.060 80 T HA 0.022 4.294 4.350 -0.130 0.000 0.249 80 T C 1.540 176.214 174.700 -0.044 0.000 1.079 80 T CA 0.669 62.733 62.100 -0.061 0.000 1.013 80 T CB 0.158 68.965 68.868 -0.101 0.000 0.975 80 T HN 0.164 nan 8.240 nan 0.000 0.518 81 T N -0.362 114.187 114.554 -0.009 0.000 3.132 81 T HA 0.234 4.507 4.350 -0.130 0.000 0.274 81 T C 1.548 176.362 174.700 0.190 0.000 1.011 81 T CA -0.569 61.560 62.100 0.049 0.000 0.899 81 T CB -0.009 68.850 68.868 -0.016 0.000 1.089 81 T HN 0.485 nan 8.240 nan 0.000 0.543 82 K N 1.648 122.115 120.400 0.111 0.000 2.148 82 K HA 0.052 4.294 4.320 -0.130 0.000 0.204 82 K C 2.080 178.737 176.600 0.094 0.000 1.050 82 K CA 0.426 56.776 56.287 0.104 0.000 0.942 82 K CB -0.122 32.409 32.500 0.052 0.000 0.724 82 K HN 0.194 nan 8.250 nan 0.000 0.446 83 R N 0.788 121.329 120.500 0.070 0.000 2.299 83 R HA 0.220 4.482 4.340 -0.130 0.000 0.197 83 R C 0.169 176.513 176.300 0.073 0.000 0.971 83 R CA -0.027 56.104 56.100 0.051 0.000 1.030 83 R CB -0.072 30.240 30.300 0.020 0.000 0.932 83 R HN 0.172 nan 8.270 nan 0.000 0.477 84 L N 0.976 122.278 121.223 0.132 0.000 2.305 84 L HA 0.149 4.411 4.340 -0.130 0.000 0.281 84 L C 0.523 177.554 176.870 0.269 0.000 1.085 84 L CA -0.337 54.608 54.840 0.174 0.000 0.813 84 L CB 1.577 43.721 42.059 0.142 0.000 1.157 84 L HN -0.076 nan 8.230 nan 0.000 0.436 85 S N 2.419 118.223 115.700 0.172 0.000 2.481 85 S HA 0.097 4.489 4.470 -0.130 0.000 0.276 85 S C 0.936 175.617 174.600 0.135 0.000 1.247 85 S CA -0.471 57.795 58.200 0.111 0.000 1.053 85 S CB 0.389 63.613 63.200 0.040 0.000 0.925 85 S HN 0.606 nan 8.310 nan 0.000 0.491 86 K N 3.056 123.442 120.400 -0.023 0.000 2.555 86 K HA 0.028 4.270 4.320 -0.130 0.000 0.193 86 K C 0.922 177.483 176.600 -0.066 0.000 1.032 86 K CA 0.392 56.568 56.287 -0.186 0.000 1.004 86 K CB 0.150 32.387 32.500 -0.439 0.000 0.804 86 K HN 0.632 nan 8.250 nan 0.000 0.496 87 E N 0.770 120.958 120.200 -0.021 0.000 2.385 87 E HA 0.005 4.277 4.350 -0.130 0.000 0.194 87 E C 0.155 176.753 176.600 -0.003 0.000 1.013 87 E CA 0.636 57.025 56.400 -0.019 0.000 0.866 87 E CB 0.306 29.991 29.700 -0.025 0.000 0.832 87 E HN 0.245 nan 8.360 nan 0.000 0.500 88 K N 0.615 121.026 120.400 0.018 0.000 2.132 88 K HA 0.440 4.682 4.320 -0.130 0.000 0.241 88 K C -0.355 176.279 176.600 0.056 0.000 1.000 88 K CA -0.669 55.624 56.287 0.010 0.000 0.911 88 K CB 2.207 34.696 32.500 -0.018 0.000 1.093 88 K HN -0.237 nan 8.250 nan 0.000 0.460 89 V N 2.891 122.835 119.914 0.051 0.000 2.383 89 V HA 0.171 4.213 4.120 -0.130 0.000 0.275 89 V C -0.157 175.929 176.094 -0.013 0.000 1.036 89 V CA -0.721 61.610 62.300 0.051 0.000 0.889 89 V CB 0.826 32.697 31.823 0.080 0.000 0.985 89 V HN 0.504 nan 8.190 nan 0.000 0.459 90 I N 6.101 126.619 120.570 -0.086 0.000 2.529 90 I HA 0.269 4.361 4.170 -0.130 0.000 0.284 90 I C 0.164 176.148 176.117 -0.222 0.000 1.082 90 I CA 0.464 61.591 61.300 -0.288 0.000 1.406 90 I CB 0.776 38.339 38.000 -0.728 0.000 1.405 90 I HN 0.412 nan 8.210 nan 0.000 0.548 91 I N 5.921 126.373 120.570 -0.196 0.000 2.466 91 I HA 0.208 4.300 4.170 -0.130 0.000 0.279 91 I C 0.050 176.121 176.117 -0.077 0.000 1.033 91 I CA -0.548 60.700 61.300 -0.086 0.000 1.123 91 I CB 1.178 39.173 38.000 -0.009 0.000 1.237 91 I HN 0.593 nan 8.210 nan 0.000 0.460 92 T N 2.931 117.441 114.554 -0.074 0.000 2.899 92 T HA 0.635 4.907 4.350 -0.130 0.000 0.284 92 T C -0.689 174.055 174.700 0.073 0.000 1.004 92 T CA -0.369 61.703 62.100 -0.047 0.000 1.043 92 T CB 1.560 70.425 68.868 -0.005 0.000 1.013 92 T HN 0.476 nan 8.240 nan 0.000 0.518 93 Y N -0.862 119.396 120.300 -0.069 0.000 2.480 93 Y HA 0.654 5.122 4.550 -0.137 0.000 0.329 93 Y C -0.616 175.219 175.900 -0.108 0.000 1.127 93 Y CA -1.795 56.258 58.100 -0.079 0.000 1.037 93 Y CB 0.453 38.852 38.460 -0.102 0.000 1.320 93 Y HN 0.999 nan 8.280 nan 0.000 0.446 94 c N 2.955 121.594 118.600 0.066 0.000 2.560 94 c HA 0.497 4.989 4.570 -0.130 0.000 0.359 94 c C 1.183 175.282 174.090 0.016 0.000 2.885 94 c CA -0.515 55.783 56.329 -0.051 0.000 1.861 94 c CB -0.001 42.533 42.510 0.040 0.000 2.588 94 c HN 1.097 nan 8.230 nan 0.000 0.397 95 W N 0.935 122.288 121.300 0.089 0.000 2.381 95 W HA 0.335 5.008 4.660 0.023 0.000 0.321 95 W C 1.355 177.903 176.519 0.048 0.000 1.196 95 W CA 1.794 59.191 57.345 0.086 0.000 1.304 95 W CB -0.723 28.769 29.460 0.054 0.000 1.166 95 W HN 0.986 nan 8.180 nan 0.000 0.473 96 G N -3.253 105.694 108.800 0.246 0.000 2.650 96 G HA2 0.250 4.132 3.960 -0.130 0.000 0.310 96 G HA3 0.250 4.132 3.960 -0.130 0.000 0.310 96 G C -2.470 172.400 174.900 -0.049 0.000 1.270 96 G CA -0.553 44.570 45.100 0.038 0.000 0.810 96 G HN -0.367 nan 8.290 nan 0.000 0.493 97 P HA 0.043 nan 4.420 nan 0.000 0.219 97 P C 1.623 178.922 177.300 -0.001 0.000 1.146 97 P CA 1.877 64.923 63.100 -0.091 0.000 0.808 97 P CB 0.222 31.890 31.700 -0.054 0.000 0.779 98 A N -2.058 120.777 122.820 0.025 0.000 2.238 98 A HA 0.037 4.279 4.320 -0.130 0.000 0.208 98 A C 1.069 178.679 177.584 0.044 0.000 1.177 98 A CA 0.107 52.164 52.037 0.034 0.000 0.804 98 A CB -1.063 17.955 19.000 0.030 0.000 0.823 98 A HN 0.321 nan 8.150 nan 0.000 0.482 99 c N -0.869 117.770 118.600 0.065 0.000 2.358 99 c HA 0.496 4.988 4.570 -0.130 0.000 0.354 99 c C 1.272 175.398 174.090 0.060 0.000 1.183 99 c CA -0.535 55.847 56.329 0.088 0.000 2.150 99 c CB 0.343 42.958 42.510 0.175 0.000 2.361 99 c HN 0.639 nan 8.230 nan 0.000 0.535 100 N N 1.094 119.827 118.700 0.055 0.000 2.294 100 N HA 0.107 4.769 4.740 -0.130 0.000 0.186 100 N C 1.766 177.296 175.510 0.033 0.000 1.107 100 N CA 0.643 53.715 53.050 0.035 0.000 0.884 100 N CB 0.137 38.639 38.487 0.025 0.000 1.030 100 N HN 0.936 nan 8.380 nan 0.000 0.482 101 G N 1.774 110.601 108.800 0.045 0.000 2.703 101 G HA2 -0.408 3.474 3.960 -0.130 0.000 0.222 101 G HA3 -0.408 3.474 3.960 -0.130 0.000 0.222 101 G C 1.551 176.459 174.900 0.013 0.000 1.183 101 G CA 1.463 46.579 45.100 0.025 0.000 0.775 101 G HN 0.375 nan 8.290 nan 0.000 0.615 102 A N -0.400 122.433 122.820 0.021 0.000 1.883 102 A HA -0.060 4.183 4.320 -0.130 0.000 0.217 102 A C 2.569 180.178 177.584 0.040 0.000 1.186 102 A CA 2.773 54.828 52.037 0.030 0.000 0.624 102 A CB -1.075 17.953 19.000 0.047 0.000 0.822 102 A HN 0.374 nan 8.150 nan 0.000 0.444 103 T N -0.116 114.457 114.554 0.031 0.000 2.737 103 T HA -0.122 4.150 4.350 -0.130 0.000 0.265 103 T C 1.953 176.665 174.700 0.021 0.000 1.038 103 T CA 1.661 63.774 62.100 0.023 0.000 1.144 103 T CB -0.211 68.662 68.868 0.009 0.000 0.866 103 T HN 0.537 nan 8.240 nan 0.000 0.434 104 K N 1.232 121.641 120.400 0.014 0.000 1.991 104 K HA -0.063 4.180 4.320 -0.130 0.000 0.212 104 K C 2.714 179.317 176.600 0.005 0.000 1.049 104 K CA 1.386 57.674 56.287 0.002 0.000 0.932 104 K CB -0.445 32.051 32.500 -0.006 0.000 0.717 104 K HN 0.275 nan 8.250 nan 0.000 0.441 105 A N 1.557 124.386 122.820 0.016 0.000 1.917 105 A HA -0.205 4.037 4.320 -0.130 0.000 0.219 105 A C 2.393 180.077 177.584 0.167 0.000 1.182 105 A CA 2.102 54.161 52.037 0.037 0.000 0.633 105 A CB -0.865 18.182 19.000 0.078 0.000 0.819 105 A HN 0.397 nan 8.150 nan 0.000 0.448 106 A N -0.208 122.711 122.820 0.164 0.000 1.917 106 A HA 0.072 4.314 4.320 -0.130 0.000 0.219 106 A C 2.509 180.190 177.584 0.161 0.000 1.182 106 A CA 2.357 54.506 52.037 0.188 0.000 0.633 106 A CB -1.033 18.028 19.000 0.102 0.000 0.819 106 A HN 1.145 nan 8.150 nan 0.000 0.448 107 A N -0.192 122.676 122.820 0.079 0.000 1.877 107 A HA -0.167 4.075 4.320 -0.130 0.000 0.216 107 A C 2.107 179.716 177.584 0.042 0.000 1.186 107 A CA 1.792 53.858 52.037 0.048 0.000 0.620 107 A CB -0.442 18.564 19.000 0.009 0.000 0.822 107 A HN 0.563 nan 8.150 nan 0.000 0.443 108 K N -1.480 118.911 120.400 -0.016 0.000 2.097 108 K HA -0.097 4.145 4.320 -0.130 0.000 0.206 108 K C 1.649 178.194 176.600 -0.092 0.000 1.049 108 K CA 1.485 57.709 56.287 -0.106 0.000 0.933 108 K CB -0.333 32.022 32.500 -0.242 0.000 0.717 108 K HN 0.461 nan 8.250 nan 0.000 0.442 109 F N 1.107 121.054 119.950 -0.003 0.000 2.113 109 F HA -0.108 4.339 4.527 -0.132 0.000 0.297 109 F C 2.553 178.453 175.800 0.167 0.000 1.103 109 F CA 1.197 59.213 58.000 0.026 0.000 1.248 109 F CB -0.695 38.268 39.000 -0.062 0.000 0.999 109 F HN -0.005 nan 8.300 nan 0.000 0.475 110 A N -0.740 122.265 122.820 0.309 0.000 1.972 110 A HA -0.263 3.979 4.320 -0.130 0.000 0.219 110 A C 2.158 179.841 177.584 0.165 0.000 1.169 110 A CA 1.783 53.952 52.037 0.220 0.000 0.635 110 A CB -0.888 18.204 19.000 0.154 0.000 0.810 110 A HN 0.492 nan 8.150 nan 0.000 0.446 111 Q N -0.695 119.182 119.800 0.128 0.000 2.230 111 Q HA 0.047 4.309 4.340 -0.130 0.000 0.202 111 Q C 1.262 177.321 176.000 0.099 0.000 0.963 111 Q CA 0.690 56.541 55.803 0.081 0.000 0.866 111 Q CB -0.096 28.665 28.738 0.037 0.000 0.931 111 Q HN 0.675 nan 8.270 nan 0.000 0.452 112 L N -0.486 120.845 121.223 0.179 0.000 2.627 112 L HA 0.204 4.466 4.340 -0.130 0.000 0.232 112 L C 0.903 177.889 176.870 0.194 0.000 1.150 112 L CA 0.405 55.384 54.840 0.231 0.000 0.917 112 L CB 0.156 42.442 42.059 0.377 0.000 1.104 112 L HN 0.440 nan 8.230 nan 0.000 0.445 113 G N -0.338 108.542 108.800 0.134 0.000 2.147 113 G HA2 -0.303 3.580 3.960 -0.130 0.000 0.244 113 G HA3 -0.303 3.580 3.960 -0.130 0.000 0.244 113 G C 0.000 174.841 174.900 -0.098 0.000 1.005 113 G CA -0.289 44.805 45.100 -0.010 0.000 0.713 113 G HN 0.193 nan 8.290 nan 0.000 0.515 114 F N -0.839 119.170 119.950 0.098 0.000 2.399 114 F HA 0.711 5.162 4.527 -0.127 0.000 0.328 114 F C 1.016 176.853 175.800 0.061 0.000 1.084 114 F CA -1.147 56.906 58.000 0.088 0.000 1.053 114 F CB 1.139 40.228 39.000 0.149 0.000 1.209 114 F HN -0.063 nan 8.300 nan 0.000 0.502 115 R N 2.039 122.671 120.500 0.220 0.000 3.266 115 R HA 0.337 4.599 4.340 -0.130 0.000 0.224 115 R C -0.990 175.374 176.300 0.107 0.000 1.525 115 R CA -0.167 56.009 56.100 0.127 0.000 1.364 115 R CB -0.350 29.998 30.300 0.081 0.000 1.276 115 R HN 0.508 nan 8.270 nan 0.000 0.660 116 V N 2.497 122.481 119.914 0.118 0.000 2.953 116 V HA 0.457 4.499 4.120 -0.130 0.000 0.304 116 V C -0.403 175.727 176.094 0.060 0.000 1.073 116 V CA -0.315 62.011 62.300 0.043 0.000 1.064 116 V CB 1.277 33.158 31.823 0.096 0.000 1.047 116 V HN 0.664 nan 8.190 nan 0.000 0.478 117 K N 3.362 123.776 120.400 0.023 0.000 2.571 117 K HA 0.344 4.586 4.320 -0.130 0.000 0.252 117 K C -0.981 175.646 176.600 0.044 0.000 0.956 117 K CA -0.569 55.752 56.287 0.058 0.000 0.822 117 K CB 1.506 34.033 32.500 0.046 0.000 1.286 117 K HN 0.900 nan 8.250 nan 0.000 0.439 118 E N 3.580 123.822 120.200 0.071 0.000 2.313 118 E HA 0.244 4.516 4.350 -0.130 0.000 0.272 118 E C -0.780 175.864 176.600 0.074 0.000 1.038 118 E CA -0.907 55.532 56.400 0.065 0.000 0.863 118 E CB 1.311 31.050 29.700 0.064 0.000 1.060 118 E HN 0.254 nan 8.360 nan 0.000 0.402 119 L N 4.914 126.187 121.223 0.085 0.000 2.282 119 L HA 0.268 4.530 4.340 -0.130 0.000 0.287 119 L C -0.356 176.558 176.870 0.074 0.000 1.075 119 L CA -0.534 54.359 54.840 0.090 0.000 0.839 119 L CB 0.261 42.380 42.059 0.100 0.000 1.219 119 L HN 0.601 nan 8.230 nan 0.000 0.434 120 I N 2.967 123.580 120.570 0.073 0.000 2.598 120 I HA 0.528 4.620 4.170 -0.130 0.000 0.284 120 I C 1.044 177.156 176.117 -0.008 0.000 1.140 120 I CA 0.560 61.884 61.300 0.041 0.000 1.420 120 I CB 0.082 38.131 38.000 0.082 0.000 1.387 120 I HN 0.819 nan 8.210 nan 0.000 0.553 121 G N 3.312 111.965 108.800 -0.245 0.000 2.491 121 G HA2 0.050 3.932 3.960 -0.130 0.000 0.203 121 G HA3 0.050 3.932 3.960 -0.130 0.000 0.203 121 G C 0.781 175.455 174.900 -0.377 0.000 1.052 121 G CA -0.119 44.522 45.100 -0.764 0.000 0.675 121 G HN 1.997 nan 8.290 nan 0.000 0.504 122 G N 0.448 109.207 108.800 -0.069 0.000 2.645 122 G HA2 -0.103 3.779 3.960 -0.130 0.000 0.246 122 G HA3 -0.103 3.779 3.960 -0.130 0.000 0.246 122 G C 0.947 175.881 174.900 0.057 0.000 1.322 122 G CA 0.261 45.391 45.100 0.049 0.000 0.898 122 G HN 1.022 nan 8.290 nan 0.000 0.573 123 I N 0.966 121.584 120.570 0.081 0.000 2.248 123 I HA -0.145 3.947 4.170 -0.130 0.000 0.248 123 I C 2.582 178.840 176.117 0.234 0.000 1.107 123 I CA 2.525 63.884 61.300 0.098 0.000 1.373 123 I CB -1.094 36.959 38.000 0.089 0.000 1.055 123 I HN 0.842 nan 8.210 nan 0.000 0.418 124 E N 0.336 120.681 120.200 0.242 0.000 2.049 124 E HA -0.273 4.000 4.350 -0.130 0.000 0.198 124 E C 2.334 179.160 176.600 0.378 0.000 1.007 124 E CA 1.747 58.317 56.400 0.283 0.000 0.809 124 E CB -0.105 29.748 29.700 0.255 0.000 0.749 124 E HN 0.371 nan 8.360 nan 0.000 0.450 125 Y N -0.423 119.956 120.300 0.131 0.000 2.242 125 Y HA -0.211 4.260 4.550 -0.132 0.000 0.291 125 Y C 2.062 178.013 175.900 0.085 0.000 1.137 125 Y CA 0.666 58.822 58.100 0.092 0.000 1.181 125 Y CB -1.104 37.410 38.460 0.090 0.000 0.989 125 Y HN 0.393 nan 8.280 nan 0.000 0.527 126 W N 1.809 123.182 121.300 0.122 0.000 2.335 126 W HA -0.236 4.343 4.660 -0.136 0.000 0.311 126 W C 1.991 178.516 176.519 0.009 0.000 1.213 126 W CA 1.997 59.349 57.345 0.011 0.000 1.274 126 W CB -0.315 29.085 29.460 -0.099 0.000 1.148 126 W HN 0.087 nan 8.180 nan 0.000 0.498 127 R N 0.360 120.975 120.500 0.193 0.000 2.096 127 R HA -0.206 4.056 4.340 -0.130 0.000 0.240 127 R C 2.310 178.586 176.300 -0.040 0.000 1.139 127 R CA 2.232 58.383 56.100 0.086 0.000 0.952 127 R CB -0.606 29.778 30.300 0.141 0.000 0.854 127 R HN 0.159 nan 8.270 nan 0.000 0.436 128 K N 0.429 120.821 120.400 -0.013 0.000 2.160 128 K HA -0.153 4.089 4.320 -0.130 0.000 0.206 128 K C 1.775 178.296 176.600 -0.131 0.000 1.047 128 K CA 1.232 57.485 56.287 -0.056 0.000 0.930 128 K CB 0.012 32.484 32.500 -0.046 0.000 0.720 128 K HN 0.212 nan 8.250 nan 0.000 0.450 129 E N 0.839 120.908 120.200 -0.217 0.000 2.427 129 E HA -0.018 4.254 4.350 -0.130 0.000 0.196 129 E C 0.406 176.816 176.600 -0.316 0.000 1.028 129 E CA 0.154 56.381 56.400 -0.288 0.000 0.864 129 E CB -0.354 29.119 29.700 -0.380 0.000 0.813 129 E HN 0.379 nan 8.360 nan 0.000 0.514 130 N N 0.000 118.517 118.700 -0.305 0.000 1.763 130 N HA 0.000 4.662 4.740 -0.130 0.000 0.220 130 N CA 0.000 52.920 53.050 -0.216 0.000 0.885 130 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667