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 1m5k_1_C DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.770 174.700 0.117 0.000 1.109 6 T CA 0.000 62.169 62.100 0.114 0.000 1.349 6 T CB 0.000 68.968 68.868 0.166 0.000 0.612 7 R N 4.144 124.660 120.500 0.026 0.000 2.401 7 R HA 0.340 4.680 4.340 -0.000 0.000 0.299 7 R C -2.074 174.003 176.300 -0.372 0.000 1.064 7 R CA -1.437 54.601 56.100 -0.103 0.000 1.000 7 R CB 0.584 30.840 30.300 -0.073 0.000 0.973 7 R HN 0.404 nan 8.270 nan 0.000 0.438 8 P HA -0.037 nan 4.420 nan 0.000 0.268 8 P C -1.160 175.667 177.300 -0.787 0.000 1.205 8 P CA 0.107 62.196 63.100 -1.685 0.000 0.771 8 P CB 0.765 31.846 31.700 -1.033 0.000 0.858 9 N N 0.886 119.226 118.700 -0.600 0.000 2.571 9 N HA 0.123 4.863 4.740 -0.000 0.000 0.273 9 N C 0.746 176.292 175.510 0.060 0.000 1.340 9 N CA -0.459 52.540 53.050 -0.085 0.000 0.789 9 N CB 0.962 39.492 38.487 0.072 0.000 1.514 9 N HN 0.248 nan 8.380 nan 0.000 0.499 10 H N -0.367 118.743 119.070 0.067 0.000 2.457 10 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 10 H C 0.105 175.570 175.328 0.228 0.000 1.064 10 H CA 1.325 57.453 56.048 0.133 0.000 1.330 10 H CB 0.214 30.038 29.762 0.103 0.000 1.395 10 H HN 0.305 nan 8.280 nan 0.000 0.541 11 T N 1.733 116.483 114.554 0.326 0.000 2.902 11 T HA 0.486 4.835 4.350 -0.000 0.000 0.283 11 T C 0.201 175.082 174.700 0.302 0.000 1.009 11 T CA -0.765 61.511 62.100 0.294 0.000 1.051 11 T CB 1.460 70.487 68.868 0.265 0.000 0.999 11 T HN 0.205 nan 8.240 nan 0.000 0.474 12 I N 0.335 121.034 120.570 0.214 0.000 2.465 12 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 12 I C -1.101 175.029 176.117 0.022 0.000 1.014 12 I CA -1.350 60.013 61.300 0.105 0.000 1.093 12 I CB 1.330 39.311 38.000 -0.033 0.000 1.267 12 I HN 0.575 nan 8.210 nan 0.000 0.431 13 Y N 7.160 127.389 120.300 -0.119 0.000 2.327 13 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 13 Y C -0.853 174.873 175.900 -0.291 0.000 1.035 13 Y CA -0.392 57.507 58.100 -0.335 0.000 1.165 13 Y CB 0.993 39.296 38.460 -0.262 0.000 1.181 13 Y HN 0.537 nan 8.280 nan 0.000 0.494 14 I N 7.651 127.717 120.570 -0.839 0.000 2.436 14 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 14 I C -0.913 174.794 176.117 -0.682 0.000 1.010 14 I CA -0.624 60.336 61.300 -0.567 0.000 1.098 14 I CB 1.668 39.453 38.000 -0.358 0.000 1.266 14 I HN 0.789 nan 8.210 nan 0.000 0.434 15 N N 3.338 121.787 118.700 -0.419 0.000 2.831 15 N HA 0.484 5.224 4.740 -0.000 0.000 0.276 15 N C -0.197 175.261 175.510 -0.086 0.000 1.416 15 N CA -0.823 52.061 53.050 -0.277 0.000 0.799 15 N CB 1.177 39.539 38.487 -0.209 0.000 1.554 15 N HN 0.488 nan 8.380 nan 0.000 0.541 16 N N -1.164 117.518 118.700 -0.029 0.000 2.816 16 N HA -0.125 4.615 4.740 -0.000 0.000 0.247 16 N C -1.738 173.808 175.510 0.060 0.000 1.100 16 N CA 0.371 53.435 53.050 0.024 0.000 0.687 16 N CB -1.275 37.232 38.487 0.033 0.000 1.003 16 N HN 0.562 nan 8.380 nan 0.000 0.554 17 L N 0.029 121.285 121.223 0.056 0.000 2.360 17 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 17 L C 1.094 178.026 176.870 0.103 0.000 1.057 17 L CA -0.948 53.973 54.840 0.136 0.000 0.803 17 L CB 0.811 42.946 42.059 0.128 0.000 1.207 17 L HN 0.216 nan 8.230 nan 0.000 0.445 18 N N 1.520 120.296 118.700 0.127 0.000 2.440 18 N HA -0.061 4.679 4.740 -0.000 0.000 0.265 18 N C 0.510 176.005 175.510 -0.025 0.000 1.239 18 N CA 0.452 53.525 53.050 0.037 0.000 0.909 18 N CB 0.877 39.367 38.487 0.005 0.000 1.066 18 N HN 0.603 nan 8.380 nan 0.000 0.474 19 E N 2.415 122.605 120.200 -0.016 0.000 2.427 19 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 19 E C 0.701 177.271 176.600 -0.048 0.000 1.028 19 E CA 0.638 57.024 56.400 -0.024 0.000 0.864 19 E CB 0.359 30.055 29.700 -0.006 0.000 0.813 19 E HN 0.542 nan 8.360 nan 0.000 0.514 20 K N 0.357 120.715 120.400 -0.070 0.000 2.426 20 K HA 0.066 4.385 4.320 -0.000 0.000 0.193 20 K C 0.138 176.663 176.600 -0.125 0.000 1.028 20 K CA 0.014 56.255 56.287 -0.077 0.000 1.047 20 K CB 0.538 33.003 32.500 -0.059 0.000 0.821 20 K HN 0.018 nan 8.250 nan 0.000 0.513 21 I N 2.719 123.167 120.570 -0.203 0.000 2.471 21 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 21 I C 0.504 176.527 176.117 -0.157 0.000 1.079 21 I CA -0.211 60.918 61.300 -0.285 0.000 1.398 21 I CB 0.414 38.073 38.000 -0.569 0.000 1.403 21 I HN -0.035 nan 8.210 nan 0.000 0.530 22 K N 5.205 125.538 120.400 -0.112 0.000 2.469 22 K HA -0.071 4.249 4.320 -0.000 0.000 0.274 22 K C 1.290 177.867 176.600 -0.038 0.000 0.983 22 K CA 0.001 56.254 56.287 -0.056 0.000 0.974 22 K CB 1.032 33.510 32.500 -0.037 0.000 0.913 22 K HN 0.473 nan 8.250 nan 0.000 0.493 23 K N 2.353 122.744 120.400 -0.014 0.000 2.015 23 K HA -0.300 4.020 4.320 -0.000 0.000 0.216 23 K C 1.276 177.889 176.600 0.022 0.000 1.052 23 K CA 2.532 58.823 56.287 0.007 0.000 0.937 23 K CB -0.105 32.403 32.500 0.012 0.000 0.719 23 K HN 0.607 nan 8.250 nan 0.000 0.446 24 D N -0.140 120.270 120.400 0.018 0.000 2.178 24 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 24 D C 1.905 178.231 176.300 0.044 0.000 0.974 24 D CA 1.062 55.078 54.000 0.028 0.000 0.841 24 D CB 0.167 40.977 40.800 0.017 0.000 0.953 24 D HN 0.354 nan 8.370 nan 0.000 0.478 25 E N -0.563 119.657 120.200 0.034 0.000 2.072 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 25 E C 2.032 178.698 176.600 0.109 0.000 0.985 25 E CA 0.427 56.862 56.400 0.058 0.000 0.801 25 E CB -0.040 29.674 29.700 0.025 0.000 0.750 25 E HN 0.238 nan 8.360 nan 0.000 0.452 26 L N 1.727 122.990 121.223 0.068 0.000 2.046 26 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 26 L C 2.185 179.195 176.870 0.234 0.000 1.077 26 L CA 1.949 56.880 54.840 0.152 0.000 0.747 26 L CB -0.453 41.648 42.059 0.070 0.000 0.896 26 L HN -0.048 nan 8.230 nan 0.000 0.432 27 K N -0.655 119.833 120.400 0.148 0.000 2.057 27 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 27 K C 2.166 178.869 176.600 0.172 0.000 1.049 27 K CA 1.657 58.027 56.287 0.140 0.000 0.931 27 K CB -0.004 32.545 32.500 0.083 0.000 0.714 27 K HN 0.313 nan 8.250 nan 0.000 0.440 28 K N -0.379 120.115 120.400 0.157 0.000 2.103 28 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 28 K C 2.106 178.848 176.600 0.237 0.000 1.052 28 K CA 1.274 57.658 56.287 0.162 0.000 0.945 28 K CB 0.120 32.681 32.500 0.101 0.000 0.722 28 K HN 0.005 nan 8.250 nan 0.000 0.443 29 S N 1.513 117.388 115.700 0.291 0.000 2.370 29 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 29 S C 1.884 176.745 174.600 0.436 0.000 1.033 29 S CA 1.134 59.560 58.200 0.377 0.000 1.011 29 S CB -0.256 63.243 63.200 0.499 0.000 0.852 29 S HN 0.173 nan 8.310 nan 0.000 0.457 30 L N 0.322 121.807 121.223 0.436 0.000 2.046 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 30 L C 2.488 179.531 176.870 0.288 0.000 1.077 30 L CA 1.695 56.706 54.840 0.286 0.000 0.747 30 L CB -0.554 41.648 42.059 0.238 0.000 0.896 30 L HN 0.382 nan 8.230 nan 0.000 0.432 31 H N -0.246 118.926 119.070 0.170 0.000 2.321 31 H HA -0.158 4.397 4.556 -0.000 0.000 0.300 31 H C 2.165 177.557 175.328 0.106 0.000 1.087 31 H CA 1.678 57.801 56.048 0.125 0.000 1.319 31 H CB 0.041 29.849 29.762 0.077 0.000 1.379 31 H HN 0.290 nan 8.280 nan 0.000 0.501 32 A N 0.348 123.280 122.820 0.187 0.000 1.917 32 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 32 A C 2.317 179.866 177.584 -0.057 0.000 1.182 32 A CA 1.965 54.052 52.037 0.082 0.000 0.633 32 A CB -0.757 18.305 19.000 0.104 0.000 0.819 32 A HN 0.446 nan 8.150 nan 0.000 0.448 33 I N -1.960 118.546 120.570 -0.108 0.000 2.315 33 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 33 I C 1.792 177.630 176.117 -0.465 0.000 1.117 33 I CA 1.264 62.333 61.300 -0.385 0.000 1.404 33 I CB -0.500 37.105 38.000 -0.657 0.000 1.071 33 I HN 0.329 nan 8.210 nan 0.000 0.419 34 F N -0.751 119.168 119.950 -0.052 0.000 2.746 34 F HA 0.090 4.617 4.527 -0.000 0.000 0.297 34 F C 2.449 178.305 175.800 0.095 0.000 1.113 34 F CA 0.205 58.313 58.000 0.179 0.000 1.367 34 F CB -0.718 38.412 39.000 0.217 0.000 1.111 34 F HN -0.161 nan 8.300 nan 0.000 0.590 35 S N 1.097 116.775 115.700 -0.037 0.000 2.378 35 S HA -0.324 4.146 4.470 -0.000 0.000 0.229 35 S C 2.174 176.733 174.600 -0.068 0.000 1.052 35 S CA 2.087 60.207 58.200 -0.132 0.000 1.084 35 S CB -0.571 62.501 63.200 -0.215 0.000 0.950 35 S HN 0.520 nan 8.310 nan 0.000 0.440 36 R N 0.334 120.689 120.500 -0.243 0.000 2.316 36 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 36 R C 1.194 177.278 176.300 -0.360 0.000 1.137 36 R CA 1.559 57.451 56.100 -0.348 0.000 1.012 36 R CB -0.714 29.281 30.300 -0.508 0.000 0.859 36 R HN 0.385 nan 8.270 nan 0.000 0.474 37 F N 0.590 120.588 119.950 0.081 0.000 2.664 37 F HA 0.365 4.892 4.527 -0.000 0.000 0.296 37 F C 1.454 177.261 175.800 0.012 0.000 1.125 37 F CA 0.776 58.788 58.000 0.021 0.000 1.444 37 F CB 0.529 39.511 39.000 -0.030 0.000 1.114 37 F HN 0.363 nan 8.300 nan 0.000 0.576 38 G N -0.572 108.394 108.800 0.278 0.000 2.359 38 G HA2 0.088 4.048 3.960 -0.000 0.000 0.293 38 G HA3 0.088 4.048 3.960 -0.000 0.000 0.293 38 G C -1.635 173.450 174.900 0.309 0.000 1.300 38 G CA -1.132 44.114 45.100 0.243 0.000 0.888 38 G HN -0.043 nan 8.290 nan 0.000 0.541 39 Q N -0.514 119.435 119.800 0.247 0.000 2.337 39 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 39 Q C -0.220 175.904 176.000 0.208 0.000 1.002 39 Q CA -0.020 55.900 55.803 0.195 0.000 0.888 39 Q CB 0.452 29.277 28.738 0.146 0.000 1.222 39 Q HN 0.409 nan 8.270 nan 0.000 0.400 40 I N 6.097 126.717 120.570 0.083 0.000 2.328 40 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 40 I C 0.739 176.858 176.117 0.003 0.000 1.012 40 I CA -0.318 60.932 61.300 -0.082 0.000 1.195 40 I CB 1.143 39.049 38.000 -0.157 0.000 1.350 40 I HN 0.767 nan 8.210 nan 0.000 0.464 41 L N 4.257 125.476 121.223 -0.007 0.000 2.201 41 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 41 L C 0.289 177.159 176.870 -0.001 0.000 1.105 41 L CA 1.226 56.075 54.840 0.014 0.000 0.775 41 L CB -0.249 41.823 42.059 0.022 0.000 0.913 41 L HN 0.698 nan 8.230 nan 0.000 0.440 42 D N -2.325 118.059 120.400 -0.026 0.000 2.913 42 D HA 0.382 5.022 4.640 -0.000 0.000 0.293 42 D C -1.536 174.745 176.300 -0.032 0.000 1.238 42 D CA -0.530 53.460 54.000 -0.015 0.000 0.738 42 D CB 1.086 41.877 40.800 -0.014 0.000 1.254 42 D HN -0.137 nan 8.370 nan 0.000 0.429 43 I N 1.671 122.241 120.570 -0.001 0.000 2.534 43 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 43 I C -0.899 175.244 176.117 0.044 0.000 1.094 43 I CA -0.652 60.654 61.300 0.010 0.000 1.055 43 I CB 1.643 39.659 38.000 0.027 0.000 1.225 43 I HN 0.230 nan 8.210 nan 0.000 0.435 44 L N 6.883 128.159 121.223 0.089 0.000 2.272 44 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 44 L C -0.674 176.290 176.870 0.156 0.000 1.032 44 L CA -0.826 54.078 54.840 0.108 0.000 0.810 44 L CB 1.564 43.670 42.059 0.077 0.000 1.205 44 L HN 0.263 nan 8.230 nan 0.000 0.422 45 V N 2.384 122.358 119.914 0.100 0.000 2.525 45 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 45 V C -0.310 175.827 176.094 0.073 0.000 1.034 45 V CA -0.275 62.078 62.300 0.088 0.000 0.863 45 V CB 2.021 33.884 31.823 0.066 0.000 0.999 45 V HN 0.799 nan 8.190 nan 0.000 0.423 46 S N 4.424 120.172 115.700 0.081 0.000 2.526 46 S HA 0.571 5.041 4.470 -0.000 0.000 0.293 46 S C 0.290 174.920 174.600 0.050 0.000 1.092 46 S CA -0.777 57.460 58.200 0.061 0.000 0.980 46 S CB 1.631 64.873 63.200 0.069 0.000 1.048 46 S HN 0.690 nan 8.310 nan 0.000 0.483 47 R N 1.861 122.381 120.500 0.034 0.000 2.552 47 R HA 0.162 4.502 4.340 -0.000 0.000 0.314 47 R C 0.502 176.817 176.300 0.025 0.000 1.041 47 R CA -0.078 56.037 56.100 0.024 0.000 1.076 47 R CB 0.172 30.479 30.300 0.012 0.000 1.290 47 R HN 0.734 nan 8.270 nan 0.000 0.563 48 S N 0.245 115.965 115.700 0.033 0.000 2.584 48 S HA -0.008 4.462 4.470 -0.000 0.000 0.270 48 S C 1.408 176.028 174.600 0.034 0.000 1.346 48 S CA -0.662 57.557 58.200 0.031 0.000 1.018 48 S CB 1.088 64.310 63.200 0.036 0.000 0.899 48 S HN 0.221 nan 8.310 nan 0.000 0.542 49 L N 1.103 122.343 121.223 0.029 0.000 2.064 49 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 49 L C 2.166 179.060 176.870 0.040 0.000 1.077 49 L CA 1.948 56.806 54.840 0.029 0.000 0.766 49 L CB -0.765 41.309 42.059 0.025 0.000 0.890 49 L HN 0.722 nan 8.230 nan 0.000 0.435 50 K N -1.399 119.029 120.400 0.048 0.000 2.186 50 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 50 K C 1.869 178.523 176.600 0.089 0.000 1.052 50 K CA 1.098 57.423 56.287 0.064 0.000 0.965 50 K CB -0.126 32.412 32.500 0.063 0.000 0.746 50 K HN 0.379 nan 8.250 nan 0.000 0.457 51 M N 0.943 120.598 119.600 0.091 0.000 2.486 51 M HA 0.030 4.509 4.480 -0.000 0.000 0.264 51 M C 0.735 177.080 176.300 0.075 0.000 1.125 51 M CA 0.262 55.632 55.300 0.117 0.000 1.144 51 M CB -0.503 32.179 32.600 0.137 0.000 1.353 51 M HN 0.070 nan 8.290 nan 0.000 0.466 52 R N 1.027 121.558 120.500 0.052 0.000 2.619 52 R HA 0.182 4.522 4.340 -0.000 0.000 0.268 52 R C 0.910 177.222 176.300 0.020 0.000 0.990 52 R CA 1.163 57.281 56.100 0.030 0.000 1.092 52 R CB -0.326 29.987 30.300 0.023 0.000 0.935 52 R HN 0.419 nan 8.270 nan 0.000 0.415 53 G N 1.192 109.995 108.800 0.006 0.000 2.179 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 53 G C -0.313 174.557 174.900 -0.050 0.000 0.977 53 G CA 0.600 45.698 45.100 -0.004 0.000 0.641 53 G HN 0.715 nan 8.290 nan 0.000 0.533 54 Q N -0.874 118.882 119.800 -0.073 0.000 2.528 54 Q HA 0.863 5.202 4.340 -0.000 0.000 0.289 54 Q C -0.339 175.542 176.000 -0.198 0.000 1.091 54 Q CA -0.351 55.316 55.803 -0.227 0.000 0.797 54 Q CB 2.408 30.983 28.738 -0.272 0.000 1.466 54 Q HN 1.328 nan 8.270 nan 0.000 0.436 55 A N 0.603 123.186 122.820 -0.395 0.000 2.605 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.294 55 A C -2.046 175.300 177.584 -0.396 0.000 1.062 55 A CA -0.617 51.295 52.037 -0.209 0.000 0.682 55 A CB 0.992 19.933 19.000 -0.099 0.000 1.278 55 A HN 0.485 nan 8.150 nan 0.000 0.410 56 F N 0.811 120.704 119.950 -0.095 0.000 2.477 56 F HA 0.559 5.086 4.527 0.000 0.000 0.335 56 F C 0.041 175.763 175.800 -0.131 0.000 1.130 56 F CA -0.785 57.169 58.000 -0.075 0.000 0.948 56 F CB 2.355 41.361 39.000 0.010 0.000 1.154 56 F HN 0.260 nan 8.300 nan 0.000 0.439 57 V N 5.428 125.303 119.914 -0.066 0.000 2.311 57 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 57 V C 0.143 176.091 176.094 -0.243 0.000 1.022 57 V CA -0.613 61.528 62.300 -0.264 0.000 0.830 57 V CB 0.901 32.379 31.823 -0.576 0.000 1.012 57 V HN 0.537 nan 8.190 nan 0.000 0.452 58 I N 5.754 126.220 120.570 -0.173 0.000 2.337 58 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 58 I C -0.296 175.736 176.117 -0.141 0.000 1.046 58 I CA 0.106 61.368 61.300 -0.063 0.000 1.324 58 I CB 0.359 38.356 38.000 -0.005 0.000 1.409 58 I HN 0.355 nan 8.210 nan 0.000 0.494 59 F N 5.382 125.388 119.950 0.094 0.000 2.399 59 F HA 0.280 4.807 4.527 -0.000 0.000 0.328 59 F C 1.468 177.372 175.800 0.173 0.000 1.084 59 F CA -0.471 57.590 58.000 0.101 0.000 1.053 59 F CB 1.297 40.337 39.000 0.065 0.000 1.209 59 F HN 0.415 nan 8.300 nan 0.000 0.502 60 K N 0.280 120.899 120.400 0.364 0.000 2.155 60 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 60 K C -0.158 176.637 176.600 0.325 0.000 1.052 60 K CA 1.242 57.702 56.287 0.288 0.000 0.948 60 K CB 0.246 32.861 32.500 0.192 0.000 0.728 60 K HN 0.444 nan 8.250 nan 0.000 0.448 61 E N 0.544 120.869 120.200 0.209 0.000 2.210 61 E HA 0.071 4.421 4.350 -0.000 0.000 0.266 61 E C 0.835 177.331 176.600 -0.174 0.000 0.883 61 E CA -0.288 56.120 56.400 0.014 0.000 0.761 61 E CB 2.182 31.891 29.700 0.016 0.000 1.156 61 E HN -0.160 nan 8.360 nan 0.000 0.412 62 V N 2.343 121.995 119.914 -0.436 0.000 2.282 62 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 62 V C 2.353 178.316 176.094 -0.218 0.000 1.057 62 V CA 2.682 64.742 62.300 -0.401 0.000 1.032 62 V CB -0.776 30.796 31.823 -0.418 0.000 0.645 62 V HN 0.787 nan 8.190 nan 0.000 0.447 63 S N -0.138 115.460 115.700 -0.170 0.000 2.407 63 S HA -0.269 4.201 4.470 -0.000 0.000 0.235 63 S C 1.972 176.464 174.600 -0.180 0.000 1.036 63 S CA 2.020 60.144 58.200 -0.127 0.000 1.013 63 S CB -0.704 62.447 63.200 -0.082 0.000 0.820 63 S HN 0.544 nan 8.310 nan 0.000 0.476 64 S N 2.072 117.622 115.700 -0.250 0.000 2.402 64 S HA 0.192 4.662 4.470 -0.000 0.000 0.229 64 S C 2.315 176.389 174.600 -0.876 0.000 1.021 64 S CA 0.873 58.800 58.200 -0.454 0.000 0.974 64 S CB -0.732 62.213 63.200 -0.426 0.000 0.800 64 S HN 0.812 nan 8.310 nan 0.000 0.484 65 A N 1.454 123.866 122.820 -0.680 0.000 1.898 65 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 65 A C 2.315 179.743 177.584 -0.261 0.000 1.181 65 A CA 1.898 53.651 52.037 -0.474 0.000 0.620 65 A CB -1.311 17.710 19.000 0.035 0.000 0.819 65 A HN 0.459 nan 8.150 nan 0.000 0.442 66 T N 0.835 115.337 114.554 -0.087 0.000 2.746 66 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 66 T C 1.840 176.432 174.700 -0.179 0.000 1.039 66 T CA 1.461 63.557 62.100 -0.007 0.000 1.142 66 T CB -0.394 68.511 68.868 0.062 0.000 0.866 66 T HN 0.474 nan 8.240 nan 0.000 0.444 67 N N 1.287 119.835 118.700 -0.253 0.000 2.142 67 N HA 0.014 4.753 4.740 -0.000 0.000 0.186 67 N C 2.189 177.346 175.510 -0.587 0.000 1.023 67 N CA 1.308 54.194 53.050 -0.273 0.000 0.852 67 N CB -0.448 37.962 38.487 -0.129 0.000 0.998 67 N HN 0.420 nan 8.380 nan 0.000 0.424 68 A N 1.243 123.490 122.820 -0.955 0.000 1.930 68 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 68 A C 2.211 179.492 177.584 -0.505 0.000 1.175 68 A CA 0.835 52.103 52.037 -1.282 0.000 0.627 68 A CB -0.609 17.869 19.000 -0.871 0.000 0.815 68 A HN 0.239 nan 8.150 nan 0.000 0.443 69 L N 0.134 121.129 121.223 -0.381 0.000 1.976 69 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 69 L C 2.353 179.096 176.870 -0.212 0.000 1.071 69 L CA 2.209 56.874 54.840 -0.291 0.000 0.746 69 L CB -0.853 40.935 42.059 -0.453 0.000 0.890 69 L HN 0.363 nan 8.230 nan 0.000 0.432 70 R N -0.740 119.638 120.500 -0.204 0.000 2.096 70 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 70 R C 2.219 178.473 176.300 -0.077 0.000 1.127 70 R CA 1.569 57.597 56.100 -0.119 0.000 0.968 70 R CB -0.518 29.727 30.300 -0.090 0.000 0.861 70 R HN 0.433 nan 8.270 nan 0.000 0.440 71 S N 0.152 115.785 115.700 -0.112 0.000 2.387 71 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 71 S C 1.561 176.195 174.600 0.056 0.000 1.026 71 S CA 0.889 59.086 58.200 -0.005 0.000 0.972 71 S CB 0.189 63.425 63.200 0.060 0.000 0.814 71 S HN 0.198 nan 8.310 nan 0.000 0.477 72 M N 0.935 120.538 119.600 0.004 0.000 2.383 72 M HA 0.287 4.767 4.480 -0.000 0.000 0.247 72 M C 0.256 176.620 176.300 0.105 0.000 1.117 72 M CA 0.078 55.421 55.300 0.072 0.000 0.995 72 M CB -0.843 31.747 32.600 -0.016 0.000 1.480 72 M HN 0.150 nan 8.290 nan 0.000 0.485 73 Q N 1.392 121.222 119.800 0.050 0.000 2.255 73 Q HA 0.329 4.669 4.340 -0.000 0.000 0.280 73 Q C 1.115 177.158 176.000 0.072 0.000 1.068 73 Q CA 1.562 57.388 55.803 0.037 0.000 0.911 73 Q CB 0.052 28.788 28.738 -0.004 0.000 1.157 73 Q HN 0.684 nan 8.270 nan 0.000 0.380 74 G N 3.677 112.526 108.800 0.082 0.000 2.148 74 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 74 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 74 G C -0.189 174.778 174.900 0.111 0.000 0.981 74 G CA 0.012 45.159 45.100 0.079 0.000 0.670 74 G HN 0.643 nan 8.290 nan 0.000 0.528 75 F N 2.427 122.383 119.950 0.010 0.000 2.578 75 F HA 0.486 5.013 4.527 0.000 0.000 0.376 75 F C -1.582 174.257 175.800 0.065 0.000 1.085 75 F CA -1.940 56.069 58.000 0.015 0.000 1.260 75 F CB 0.705 39.688 39.000 -0.028 0.000 1.095 75 F HN -0.020 nan 8.300 nan 0.000 0.573 76 P HA 0.041 nan 4.420 nan 0.000 0.265 76 P C -1.260 176.198 177.300 0.263 0.000 1.222 76 P CA 0.444 63.502 63.100 -0.070 0.000 0.767 76 P CB -0.010 31.539 31.700 -0.251 0.000 0.801 77 F N 4.868 124.914 119.950 0.159 0.000 2.539 77 F HA 0.319 4.846 4.527 -0.000 0.000 0.328 77 F C -0.213 175.686 175.800 0.164 0.000 1.148 77 F CA -0.850 57.253 58.000 0.171 0.000 0.940 77 F CB 0.725 39.873 39.000 0.246 0.000 1.194 77 F HN 0.274 nan 8.300 nan 0.000 0.438 78 Y N 4.530 124.691 120.300 -0.232 0.000 3.396 78 Y HA -0.307 4.243 4.550 -0.000 0.000 0.214 78 Y C 0.787 176.660 175.900 -0.045 0.000 1.203 78 Y CA 1.289 59.279 58.100 -0.184 0.000 1.401 78 Y CB -1.836 36.485 38.460 -0.232 0.000 1.409 78 Y HN 0.724 nan 8.280 nan 0.000 0.594 79 D N -2.113 118.326 120.400 0.065 0.000 3.070 79 D HA -0.192 4.448 4.640 -0.000 0.000 0.210 79 D C 0.007 176.353 176.300 0.076 0.000 1.103 79 D CA 1.483 55.515 54.000 0.054 0.000 0.980 79 D CB -0.861 39.968 40.800 0.047 0.000 1.100 79 D HN 0.592 nan 8.370 nan 0.000 0.423 80 K N 0.244 120.720 120.400 0.127 0.000 2.443 80 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 80 K C -2.694 173.995 176.600 0.149 0.000 0.933 80 K CA -1.730 54.630 56.287 0.122 0.000 0.792 80 K CB 2.912 35.493 32.500 0.134 0.000 1.185 80 K HN -0.188 nan 8.250 nan 0.000 0.425 81 P HA 0.019 nan 4.420 nan 0.000 0.270 81 P C -0.446 176.924 177.300 0.117 0.000 1.242 81 P CA 0.033 63.193 63.100 0.099 0.000 0.768 81 P CB 0.552 32.283 31.700 0.052 0.000 0.820 82 M N 3.904 123.599 119.600 0.158 0.000 2.269 82 M HA 0.034 4.514 4.480 -0.000 0.000 0.350 82 M C 0.938 177.274 176.300 0.061 0.000 1.429 82 M CA 0.554 55.924 55.300 0.117 0.000 1.063 82 M CB 0.211 32.886 32.600 0.125 0.000 1.841 82 M HN 0.257 nan 8.290 nan 0.000 0.455 83 R N 5.389 125.901 120.500 0.020 0.000 2.294 83 R HA 0.625 4.965 4.340 -0.000 0.000 0.319 83 R C -1.478 174.799 176.300 -0.038 0.000 0.984 83 R CA -0.361 55.740 56.100 0.001 0.000 0.861 83 R CB 0.743 31.049 30.300 0.009 0.000 1.104 83 R HN 0.713 nan 8.270 nan 0.000 0.451 84 I N 4.580 125.126 120.570 -0.039 0.000 2.498 84 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 84 I C -0.522 175.537 176.117 -0.096 0.000 1.032 84 I CA -0.793 60.458 61.300 -0.082 0.000 1.073 84 I CB 2.200 40.144 38.000 -0.095 0.000 1.251 84 I HN 0.592 nan 8.210 nan 0.000 0.426 85 Q N 4.008 123.768 119.800 -0.066 0.000 2.553 85 Q HA 0.542 4.882 4.340 -0.000 0.000 0.293 85 Q C -1.618 174.348 176.000 -0.056 0.000 1.038 85 Q CA -1.099 54.654 55.803 -0.084 0.000 0.777 85 Q CB 1.774 30.532 28.738 0.033 0.000 1.487 85 Q HN 0.325 nan 8.270 nan 0.000 0.426 86 Y N 0.760 121.085 120.300 0.042 0.000 2.379 86 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 86 Y C 0.677 176.628 175.900 0.085 0.000 1.238 86 Y CA 0.040 58.171 58.100 0.052 0.000 1.405 86 Y CB 0.636 39.112 38.460 0.027 0.000 1.310 86 Y HN 0.751 nan 8.280 nan 0.000 0.569 87 A N 3.042 126.050 122.820 0.313 0.000 2.386 87 A HA 0.158 4.478 4.320 -0.000 0.000 0.248 87 A C 1.261 178.939 177.584 0.158 0.000 1.082 87 A CA -0.434 51.758 52.037 0.257 0.000 0.789 87 A CB 0.316 19.513 19.000 0.328 0.000 1.025 87 A HN 0.966 nan 8.150 nan 0.000 0.490 88 K N -0.308 120.144 120.400 0.086 0.000 2.057 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 88 K C 0.770 177.396 176.600 0.043 0.000 1.049 88 K CA 1.829 58.141 56.287 0.041 0.000 0.931 88 K CB -0.171 32.327 32.500 -0.004 0.000 0.714 88 K HN 0.935 nan 8.250 nan 0.000 0.440 89 T N -1.351 113.235 114.554 0.052 0.000 2.906 89 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 89 T C -0.703 174.023 174.700 0.043 0.000 1.075 89 T CA -1.214 60.906 62.100 0.033 0.000 1.005 89 T CB 1.959 70.832 68.868 0.009 0.000 1.136 89 T HN -0.152 nan 8.240 nan 0.000 0.498 90 D N 1.820 122.234 120.400 0.025 0.000 2.449 90 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 90 D C 0.275 176.566 176.300 -0.014 0.000 1.149 90 D CA 0.321 54.332 54.000 0.018 0.000 0.878 90 D CB 0.868 41.664 40.800 -0.008 0.000 1.198 90 D HN 0.525 nan 8.370 nan 0.000 0.446 91 S N 1.190 116.878 115.700 -0.019 0.000 2.592 91 S HA 0.013 4.483 4.470 -0.000 0.000 0.271 91 S C 1.006 175.564 174.600 -0.071 0.000 1.326 91 S CA -0.838 57.321 58.200 -0.069 0.000 1.024 91 S CB 1.013 64.176 63.200 -0.061 0.000 0.921 91 S HN 0.324 nan 8.310 nan 0.000 0.527 92 D N 2.063 122.414 120.400 -0.082 0.000 2.133 92 D HA -0.181 4.458 4.640 -0.000 0.000 0.192 92 D C 1.807 178.069 176.300 -0.063 0.000 1.001 92 D CA 1.435 55.395 54.000 -0.067 0.000 0.844 92 D CB -0.436 40.325 40.800 -0.065 0.000 0.944 92 D HN 0.734 nan 8.370 nan 0.000 0.447 93 I N -2.108 118.425 120.570 -0.062 0.000 3.010 93 I HA -0.143 4.027 4.170 -0.000 0.000 0.271 93 I C 1.556 177.627 176.117 -0.077 0.000 1.293 93 I CA 0.833 62.099 61.300 -0.057 0.000 1.452 93 I CB -0.054 37.919 38.000 -0.046 0.000 1.082 93 I HN -0.111 nan 8.210 nan 0.000 0.484 94 I N 1.498 122.010 120.570 -0.097 0.000 2.810 94 I HA 0.100 4.270 4.170 -0.000 0.000 0.262 94 I C 2.860 178.898 176.117 -0.132 0.000 1.131 94 I CA 1.186 62.388 61.300 -0.164 0.000 1.453 94 I CB -1.067 36.804 38.000 -0.214 0.000 1.161 94 I HN 0.287 nan 8.210 nan 0.000 0.444 95 A N 1.209 123.977 122.820 -0.087 0.000 1.841 95 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 95 A C 1.923 179.475 177.584 -0.054 0.000 1.195 95 A CA 1.302 53.302 52.037 -0.062 0.000 0.611 95 A CB -0.548 18.424 19.000 -0.047 0.000 0.835 95 A HN 0.181 nan 8.150 nan 0.000 0.443 96 K N -0.584 119.786 120.400 -0.050 0.000 2.687 96 K HA 0.119 4.439 4.320 -0.000 0.000 0.197 96 K C 0.503 177.079 176.600 -0.041 0.000 1.018 96 K CA 0.206 56.469 56.287 -0.040 0.000 1.035 96 K CB -0.482 31.995 32.500 -0.037 0.000 0.834 96 K HN 0.669 nan 8.250 nan 0.000 0.496 97 M N 0.000 119.569 119.600 -0.051 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 97 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411