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 2ets_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXNDLV ESLIYEVNNX QQNFENVKSQ QQDHDFYQTV KPYTEHIDSI DATA SEQUENCE LNEIKLHREF IIEVPYXNSR KFELLIANIE QLSVECHFKR TSRKLFIEKL DATA SEQUENCE KSVQYDLQNI LDGVT 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.279 175.328 -0.081 0.000 0.993 -4 H CA 0.000 56.078 56.048 0.049 0.000 1.023 -4 H CB 0.000 29.862 29.762 0.167 0.000 1.292 -3 H N -0.568 118.529 119.070 0.044 0.000 2.872 -3 H HA 0.621 5.177 4.556 -0.001 0.000 0.273 -3 H C 0.197 175.477 175.328 -0.080 0.000 1.205 -3 H CA 0.700 56.765 56.048 0.027 0.000 1.342 -3 H CB -1.525 nan 29.762 nan 0.000 1.469 -3 H HN 1.397 nan 8.280 nan 0.000 0.487 -2 H N 1.305 120.274 119.070 -0.168 0.000 2.452 -2 H HA 0.266 4.822 4.556 -0.001 0.000 0.240 -2 H C 0.857 176.162 175.328 -0.039 0.000 1.498 -2 H CA 0.240 56.160 56.048 -0.214 0.000 1.142 -2 H CB -0.507 nan 29.762 nan 0.000 1.599 -2 H HN 0.992 nan 8.280 nan 0.000 0.527 -1 H N -1.569 117.462 119.070 -0.066 0.000 2.927 -1 H HA 0.022 4.577 4.556 -0.001 0.000 0.255 -1 H C 0.613 175.930 175.328 -0.017 0.000 0.974 -1 H CA 0.375 56.400 56.048 -0.039 0.000 1.199 -1 H CB -0.134 29.619 29.762 -0.014 0.000 1.447 -1 H HN 0.747 nan 8.280 nan 0.000 0.467 3 D N 2.066 122.307 120.400 -0.265 0.000 2.144 3 D HA 0.013 4.653 4.640 -0.001 0.000 0.200 3 D C 2.064 178.250 176.300 -0.190 0.000 0.978 3 D CA 0.589 54.460 54.000 -0.216 0.000 0.833 3 D CB 0.096 40.744 40.800 -0.253 0.000 0.961 3 D HN 0.344 nan 8.370 nan 0.000 0.470 4 L N 0.423 121.480 121.223 -0.277 0.000 2.017 4 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 4 L C 2.519 179.303 176.870 -0.142 0.000 1.073 4 L CA 0.762 55.461 54.840 -0.236 0.000 0.745 4 L CB -0.209 41.639 42.059 -0.352 0.000 0.894 4 L HN -0.058 nan 8.230 nan 0.000 0.432 5 V N -0.586 119.245 119.914 -0.137 0.000 2.307 5 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 5 V C 2.296 178.362 176.094 -0.046 0.000 1.045 5 V CA 1.668 63.921 62.300 -0.078 0.000 1.024 5 V CB -0.453 31.328 31.823 -0.069 0.000 0.651 5 V HN 0.424 nan 8.190 nan 0.000 0.449 6 E N -0.074 120.096 120.200 -0.050 0.000 2.118 6 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 6 E C 2.431 179.047 176.600 0.028 0.000 0.992 6 E CA 1.524 57.916 56.400 -0.013 0.000 0.804 6 E CB -0.221 29.462 29.700 -0.028 0.000 0.741 6 E HN 0.503 nan 8.360 nan 0.000 0.458 7 S N 0.241 115.940 115.700 -0.000 0.000 2.368 7 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 7 S C 1.910 176.571 174.600 0.101 0.000 1.030 7 S CA 0.823 59.051 58.200 0.047 0.000 0.999 7 S CB -0.082 63.114 63.200 -0.008 0.000 0.844 7 S HN 0.174 nan 8.310 nan 0.000 0.459 8 L N 0.772 122.012 121.223 0.029 0.000 2.093 8 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 8 L C 2.320 179.215 176.870 0.041 0.000 1.085 8 L CA 0.956 55.807 54.840 0.018 0.000 0.755 8 L CB -0.511 41.531 42.059 -0.030 0.000 0.904 8 L HN 0.345 nan 8.230 nan 0.000 0.435 9 I N -0.873 119.722 120.570 0.042 0.000 2.118 9 I HA -0.399 3.771 4.170 -0.001 0.000 0.241 9 I C 2.626 178.791 176.117 0.080 0.000 1.070 9 I CA 1.858 63.183 61.300 0.042 0.000 1.327 9 I CB -0.462 37.557 38.000 0.033 0.000 1.034 9 I HN 0.222 nan 8.210 nan 0.000 0.405 10 Y N 1.980 122.290 120.300 0.017 0.000 2.114 10 Y HA -0.316 4.233 4.550 -0.001 0.000 0.282 10 Y C 2.549 178.492 175.900 0.072 0.000 1.165 10 Y CA 1.850 59.974 58.100 0.041 0.000 1.148 10 Y CB -0.222 38.263 38.460 0.042 0.000 0.972 10 Y HN 0.128 nan 8.280 nan 0.000 0.504 11 E N -0.146 120.100 120.200 0.077 0.000 2.110 11 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 11 E C 2.446 179.052 176.600 0.009 0.000 0.988 11 E CA 1.427 57.844 56.400 0.028 0.000 0.804 11 E CB -0.528 29.266 29.700 0.157 0.000 0.745 11 E HN 0.470 nan 8.360 nan 0.000 0.458 12 V N 2.557 122.473 119.914 0.003 0.000 2.407 12 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 12 V C 1.996 178.074 176.094 -0.026 0.000 1.055 12 V CA 1.494 63.791 62.300 -0.006 0.000 1.049 12 V CB -0.521 31.284 31.823 -0.030 0.000 0.662 12 V HN 0.214 nan 8.190 nan 0.000 0.455 13 N N 0.373 119.035 118.700 -0.063 0.000 2.120 13 N HA -0.098 4.642 4.740 -0.001 0.000 0.188 13 N C 1.157 176.608 175.510 -0.098 0.000 1.024 13 N CA 0.841 53.847 53.050 -0.073 0.000 0.852 13 N CB -0.558 37.878 38.487 -0.085 0.000 1.003 13 N HN 0.510 nan 8.380 nan 0.000 0.424 17 Q N 0.887 120.729 119.800 0.070 0.000 2.119 17 Q HA 0.031 4.371 4.340 -0.001 0.000 0.201 17 Q C 1.435 177.439 176.000 0.006 0.000 0.972 17 Q CA 1.377 57.197 55.803 0.028 0.000 0.847 17 Q CB -0.045 28.690 28.738 -0.006 0.000 0.903 17 Q HN 0.391 nan 8.270 nan 0.000 0.433 18 N N -0.210 118.482 118.700 -0.014 0.000 2.120 18 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 18 N C 1.648 177.104 175.510 -0.091 0.000 1.024 18 N CA 0.897 53.927 53.050 -0.034 0.000 0.852 18 N CB -0.367 38.020 38.487 -0.166 0.000 1.003 18 N HN 0.202 nan 8.380 nan 0.000 0.424 19 F N 2.799 122.590 119.950 -0.265 0.000 2.134 19 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 19 F C 2.247 177.893 175.800 -0.257 0.000 1.097 19 F CA 1.282 59.036 58.000 -0.409 0.000 1.264 19 F CB -0.116 38.442 39.000 -0.738 0.000 1.001 19 F HN -0.106 nan 8.300 nan 0.000 0.479 20 E N 0.412 120.507 120.200 -0.175 0.000 2.118 20 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 20 E C 1.870 178.335 176.600 -0.226 0.000 0.992 20 E CA 1.356 57.627 56.400 -0.216 0.000 0.804 20 E CB -0.833 28.840 29.700 -0.044 0.000 0.741 20 E HN 0.563 nan 8.360 nan 0.000 0.458 21 N N 0.579 119.181 118.700 -0.163 0.000 2.058 21 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 21 N C 1.978 177.371 175.510 -0.196 0.000 1.037 21 N CA 2.327 55.306 53.050 -0.117 0.000 0.848 21 N CB -0.038 38.447 38.487 -0.003 0.000 1.021 21 N HN 0.088 nan 8.380 nan 0.000 0.422 22 V N -1.748 117.976 119.914 -0.317 0.000 2.594 22 V HA -0.049 4.071 4.120 -0.001 0.000 0.253 22 V C 2.029 177.919 176.094 -0.341 0.000 1.069 22 V CA 1.325 63.398 62.300 -0.379 0.000 1.082 22 V CB -0.555 30.970 31.823 -0.498 0.000 0.680 22 V HN 0.165 nan 8.190 nan 0.000 0.469 23 K N 1.775 121.909 120.400 -0.443 0.000 2.062 23 K HA 0.002 4.322 4.320 -0.001 0.000 0.205 23 K C 2.582 179.030 176.600 -0.253 0.000 1.051 23 K CA 1.767 57.801 56.287 -0.421 0.000 0.941 23 K CB -0.688 31.424 32.500 -0.647 0.000 0.719 23 K HN 0.767 nan 8.250 nan 0.000 0.440 24 S N 1.377 116.950 115.700 -0.212 0.000 2.355 24 S HA -0.134 4.336 4.470 -0.001 0.000 0.222 24 S C 1.998 176.532 174.600 -0.111 0.000 1.031 24 S CA 0.869 58.989 58.200 -0.134 0.000 0.993 24 S CB -0.342 62.797 63.200 -0.102 0.000 0.859 24 S HN 0.310 nan 8.310 nan 0.000 0.453 25 Q N 0.253 119.982 119.800 -0.117 0.000 2.378 25 Q HA 0.098 4.438 4.340 -0.001 0.000 0.205 25 Q C -0.115 175.830 176.000 -0.092 0.000 0.954 25 Q CA 0.253 56.002 55.803 -0.089 0.000 0.901 25 Q CB -0.073 28.617 28.738 -0.079 0.000 0.981 25 Q HN 0.356 nan 8.270 nan 0.000 0.483 26 Q N 0.385 120.113 119.800 -0.120 0.000 2.453 26 Q HA -0.223 4.117 4.340 -0.001 0.000 0.294 26 Q C -0.752 175.194 176.000 -0.090 0.000 1.295 26 Q CA 1.092 56.833 55.803 -0.105 0.000 0.853 26 Q CB -1.485 27.207 28.738 -0.076 0.000 1.193 26 Q HN 0.521 nan 8.270 nan 0.000 0.461 27 Q N 0.372 120.102 119.800 -0.117 0.000 2.263 27 Q HA 0.228 4.568 4.340 -0.001 0.000 0.266 27 Q C -1.157 174.739 176.000 -0.172 0.000 1.002 27 Q CA -0.699 55.043 55.803 -0.103 0.000 0.790 27 Q CB 1.269 29.968 28.738 -0.065 0.000 1.272 27 Q HN 0.007 nan 8.270 nan 0.000 0.435 28 D N 2.465 122.768 120.400 -0.162 0.000 2.443 28 D HA 0.038 4.678 4.640 -0.001 0.000 0.239 28 D C -0.206 175.963 176.300 -0.218 0.000 1.136 28 D CA 0.599 54.436 54.000 -0.272 0.000 0.879 28 D CB 0.530 41.187 40.800 -0.239 0.000 1.195 28 D HN 0.454 nan 8.370 nan 0.000 0.443 29 H N 0.221 119.160 119.070 -0.218 0.000 2.757 29 H HA 0.048 4.603 4.556 -0.001 0.000 0.370 29 H C 0.049 175.259 175.328 -0.197 0.000 1.172 29 H CA -0.467 55.475 56.048 -0.177 0.000 1.426 29 H CB 0.638 30.305 29.762 -0.158 0.000 1.438 29 H HN 0.314 nan 8.280 nan 0.000 0.612 30 D N 0.956 121.360 120.400 0.007 0.000 2.425 30 D HA -0.092 4.547 4.640 -0.001 0.000 0.247 30 D C 0.614 176.878 176.300 -0.060 0.000 1.147 30 D CA 0.021 54.014 54.000 -0.011 0.000 0.879 30 D CB 0.414 41.218 40.800 0.008 0.000 1.179 30 D HN 0.355 nan 8.370 nan 0.000 0.456 31 F N 3.787 123.622 119.950 -0.192 0.000 2.069 31 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 31 F C 0.961 176.576 175.800 -0.309 0.000 1.113 31 F CA 1.574 59.388 58.000 -0.310 0.000 1.214 31 F CB -0.255 38.467 39.000 -0.463 0.000 0.978 31 F HN 0.553 nan 8.300 nan 0.000 0.474 32 Y N -0.407 119.893 120.300 0.000 0.000 2.365 32 Y HA -0.046 4.504 4.550 -0.001 0.000 0.293 32 Y C 2.403 178.235 175.900 -0.113 0.000 1.119 32 Y CA 0.789 58.844 58.100 -0.074 0.000 1.203 32 Y CB -0.673 37.831 38.460 0.073 0.000 1.026 32 Y HN 0.085 nan 8.280 nan 0.000 0.549 33 Q N -1.028 118.793 119.800 0.035 0.000 2.269 33 Q HA 0.021 4.361 4.340 -0.001 0.000 0.201 33 Q C 1.363 177.305 176.000 -0.096 0.000 0.946 33 Q CA 1.426 57.219 55.803 -0.016 0.000 0.877 33 Q CB 0.072 28.807 28.738 -0.005 0.000 0.963 33 Q HN 0.435 nan 8.270 nan 0.000 0.472 34 T N -0.983 113.462 114.554 -0.181 0.000 3.232 34 T HA 0.095 4.444 4.350 -0.001 0.000 0.259 34 T C 1.949 176.421 174.700 -0.380 0.000 0.987 34 T CA 0.359 62.300 62.100 -0.265 0.000 1.096 34 T CB -0.097 68.572 68.868 -0.331 0.000 1.131 34 T HN -0.096 nan 8.240 nan 0.000 0.445 35 V N 2.246 121.845 119.914 -0.525 0.000 2.270 35 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 35 V C 2.533 178.377 176.094 -0.416 0.000 1.043 35 V CA 1.718 63.657 62.300 -0.602 0.000 1.014 35 V CB -0.529 30.995 31.823 -0.498 0.000 0.645 35 V HN 0.352 nan 8.190 nan 0.000 0.447 36 K N 0.366 120.379 120.400 -0.644 0.000 2.009 36 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 36 K C -0.079 176.434 176.600 -0.145 0.000 1.049 36 K CA 2.030 58.055 56.287 -0.436 0.000 0.929 36 K CB -1.147 31.086 32.500 -0.444 0.000 0.714 36 K HN 0.395 nan 8.250 nan 0.000 0.440 37 P HA -0.170 nan 4.420 nan 0.000 0.216 37 P C 0.905 178.239 177.300 0.056 0.000 1.150 37 P CA 1.122 64.215 63.100 -0.012 0.000 0.837 37 P CB -0.108 31.583 31.700 -0.015 0.000 0.786 38 Y N 1.016 121.287 120.300 -0.048 0.000 2.163 38 Y HA -0.210 4.339 4.550 -0.001 0.000 0.288 38 Y C 2.395 178.373 175.900 0.130 0.000 1.136 38 Y CA 2.442 60.581 58.100 0.065 0.000 1.147 38 Y CB -1.236 37.272 38.460 0.079 0.000 0.987 38 Y HN 0.015 nan 8.280 nan 0.000 0.509 39 T N -2.191 112.416 114.554 0.089 0.000 2.821 39 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 39 T C 1.628 176.307 174.700 -0.035 0.000 1.046 39 T CA 1.639 63.756 62.100 0.028 0.000 1.139 39 T CB -0.505 68.427 68.868 0.106 0.000 0.871 39 T HN 0.497 nan 8.240 nan 0.000 0.454 40 E N 0.398 120.591 120.200 -0.011 0.000 2.110 40 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 40 E C 2.111 178.704 176.600 -0.011 0.000 0.988 40 E CA 1.386 57.784 56.400 -0.003 0.000 0.804 40 E CB -0.270 29.439 29.700 0.016 0.000 0.745 40 E HN 0.808 nan 8.360 nan 0.000 0.458 41 H N 0.808 119.806 119.070 -0.119 0.000 2.357 41 H HA -0.077 4.479 4.556 -0.001 0.000 0.301 41 H C 1.893 177.124 175.328 -0.162 0.000 1.082 41 H CA 1.339 57.310 56.048 -0.128 0.000 1.342 41 H CB 0.043 29.724 29.762 -0.136 0.000 1.389 41 H HN 0.020 nan 8.280 nan 0.000 0.511 42 I N 1.393 121.714 120.570 -0.415 0.000 2.226 42 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 42 I C 1.572 177.552 176.117 -0.229 0.000 1.100 42 I CA 1.281 62.346 61.300 -0.392 0.000 1.374 42 I CB -1.071 36.746 38.000 -0.306 0.000 1.057 42 I HN 0.383 nan 8.210 nan 0.000 0.413 43 D N 1.095 121.411 120.400 -0.141 0.000 2.149 43 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 43 D C 2.429 178.680 176.300 -0.081 0.000 0.990 43 D CA 1.732 55.683 54.000 -0.080 0.000 0.839 43 D CB -0.214 40.565 40.800 -0.034 0.000 0.948 43 D HN 0.437 nan 8.370 nan 0.000 0.460 44 S N 0.581 116.220 115.700 -0.102 0.000 2.356 44 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 44 S C 2.150 176.698 174.600 -0.087 0.000 1.032 44 S CA 1.008 59.165 58.200 -0.072 0.000 1.005 44 S CB -0.533 62.638 63.200 -0.049 0.000 0.867 44 S HN 0.147 nan 8.310 nan 0.000 0.449 45 I N 0.973 121.440 120.570 -0.171 0.000 2.226 45 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 45 I C 2.171 178.240 176.117 -0.080 0.000 1.100 45 I CA 0.837 62.054 61.300 -0.139 0.000 1.374 45 I CB -0.305 37.570 38.000 -0.208 0.000 1.057 45 I HN 0.310 nan 8.210 nan 0.000 0.413 46 L N 0.449 121.618 121.223 -0.089 0.000 2.083 46 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 46 L C 2.305 179.172 176.870 -0.004 0.000 1.083 46 L CA 1.096 55.901 54.840 -0.058 0.000 0.752 46 L CB -0.784 41.228 42.059 -0.080 0.000 0.899 46 L HN 0.319 nan 8.230 nan 0.000 0.433 47 N N -0.184 118.515 118.700 -0.002 0.000 2.104 47 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 47 N C 1.933 177.478 175.510 0.059 0.000 1.024 47 N CA 1.386 54.453 53.050 0.028 0.000 0.853 47 N CB -0.279 38.219 38.487 0.017 0.000 1.008 47 N HN 0.247 nan 8.380 nan 0.000 0.424 48 E N 0.888 121.124 120.200 0.060 0.000 2.031 48 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 48 E C 2.094 178.803 176.600 0.182 0.000 0.994 48 E CA 0.483 56.952 56.400 0.115 0.000 0.800 48 E CB -0.575 29.191 29.700 0.111 0.000 0.752 48 E HN 0.439 nan 8.360 nan 0.000 0.447 49 I N 0.396 121.050 120.570 0.140 0.000 2.423 49 I HA -0.267 3.903 4.170 -0.001 0.000 0.254 49 I C 2.356 178.682 176.117 0.347 0.000 1.151 49 I CA 1.425 62.855 61.300 0.217 0.000 1.421 49 I CB -0.020 38.045 38.000 0.108 0.000 1.079 49 I HN 0.140 nan 8.210 nan 0.000 0.431 50 K N 0.207 120.772 120.400 0.275 0.000 2.147 50 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 50 K C 1.901 178.598 176.600 0.163 0.000 1.049 50 K CA 1.168 57.641 56.287 0.309 0.000 0.936 50 K CB -0.148 32.472 32.500 0.200 0.000 0.722 50 K HN 0.369 nan 8.250 nan 0.000 0.446 51 L N 0.434 121.708 121.223 0.085 0.000 2.261 51 L HA -0.179 4.160 4.340 -0.001 0.000 0.216 51 L C 1.495 178.237 176.870 -0.213 0.000 1.114 51 L CA 0.954 55.749 54.840 -0.074 0.000 0.777 51 L CB -0.456 41.525 42.059 -0.130 0.000 0.910 51 L HN 0.331 nan 8.230 nan 0.000 0.440 52 H N -0.953 118.154 119.070 0.062 0.000 2.507 52 H HA 0.110 4.666 4.556 -0.001 0.000 0.294 52 H C 1.701 177.011 175.328 -0.030 0.000 1.064 52 H CA -0.168 55.902 56.048 0.036 0.000 1.138 52 H CB 0.254 30.030 29.762 0.024 0.000 1.515 52 H HN 0.309 nan 8.280 nan 0.000 0.547 53 R N 1.357 121.819 120.500 -0.063 0.000 2.112 53 R HA -0.196 4.144 4.340 -0.001 0.000 0.242 53 R C 1.839 177.938 176.300 -0.335 0.000 1.137 53 R CA 2.127 57.948 56.100 -0.465 0.000 0.944 53 R CB 0.215 30.308 30.300 -0.345 0.000 0.857 53 R HN 0.129 nan 8.270 nan 0.000 0.435 54 E N -0.246 119.876 120.200 -0.129 0.000 2.118 54 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 54 E C 1.506 178.088 176.600 -0.030 0.000 0.992 54 E CA 1.451 57.806 56.400 -0.076 0.000 0.804 54 E CB -0.610 29.076 29.700 -0.024 0.000 0.741 54 E HN 0.530 nan 8.360 nan 0.000 0.458 55 F N 0.381 120.289 119.950 -0.069 0.000 2.060 55 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 55 F C 2.192 177.956 175.800 -0.061 0.000 1.120 55 F CA 1.509 59.489 58.000 -0.033 0.000 1.205 55 F CB -0.352 38.665 39.000 0.029 0.000 0.986 55 F HN 0.021 nan 8.300 nan 0.000 0.470 56 I N 0.992 121.696 120.570 0.224 0.000 2.248 56 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 56 I C 2.329 178.423 176.117 -0.038 0.000 1.107 56 I CA 1.899 63.279 61.300 0.134 0.000 1.373 56 I CB -0.623 37.446 38.000 0.115 0.000 1.055 56 I HN 0.326 nan 8.210 nan 0.000 0.418 57 I N -1.724 118.736 120.570 -0.182 0.000 2.756 57 I HA -0.132 4.037 4.170 -0.001 0.000 0.262 57 I C 1.719 177.776 176.117 -0.100 0.000 1.225 57 I CA 1.377 62.596 61.300 -0.135 0.000 1.472 57 I CB -0.377 37.515 38.000 -0.180 0.000 1.094 57 I HN 0.117 nan 8.210 nan 0.000 0.454 58 E N 1.705 121.809 120.200 -0.161 0.000 2.472 58 E HA 0.135 4.484 4.350 -0.001 0.000 0.196 58 E C 1.010 177.496 176.600 -0.190 0.000 1.033 58 E CA 0.274 56.560 56.400 -0.190 0.000 0.886 58 E CB 0.217 29.754 29.700 -0.272 0.000 0.944 58 E HN 0.549 nan 8.360 nan 0.000 0.492 59 V N 0.422 120.248 119.914 -0.147 0.000 2.924 59 V HA 0.239 4.359 4.120 -0.001 0.000 0.305 59 V C -2.273 173.807 176.094 -0.024 0.000 1.073 59 V CA -1.886 60.369 62.300 -0.075 0.000 1.098 59 V CB -0.185 31.655 31.823 0.028 0.000 1.000 59 V HN -0.156 nan 8.190 nan 0.000 0.484 60 P HA 0.222 nan 4.420 nan 0.000 0.265 60 P C -0.950 176.391 177.300 0.068 0.000 1.187 60 P CA 0.792 63.851 63.100 -0.069 0.000 0.766 60 P CB -0.188 31.458 31.700 -0.090 0.000 0.820 64 S N -0.552 115.179 115.700 0.052 0.000 2.356 64 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 64 S C 1.618 176.301 174.600 0.139 0.000 1.032 64 S CA 1.771 60.017 58.200 0.076 0.000 1.005 64 S CB -0.389 62.832 63.200 0.035 0.000 0.867 64 S HN 0.543 nan 8.310 nan 0.000 0.449 65 R N 0.609 121.166 120.500 0.095 0.000 2.080 65 R HA -0.053 4.286 4.340 -0.001 0.000 0.236 65 R C 2.357 178.718 176.300 0.102 0.000 1.137 65 R CA 1.523 57.675 56.100 0.086 0.000 0.943 65 R CB -0.184 30.150 30.300 0.056 0.000 0.846 65 R HN 0.249 nan 8.270 nan 0.000 0.431 66 K N -0.149 120.318 120.400 0.112 0.000 2.103 66 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 66 K C 1.905 178.592 176.600 0.144 0.000 1.048 66 K CA 1.242 57.597 56.287 0.113 0.000 0.930 66 K CB -0.430 32.145 32.500 0.126 0.000 0.716 66 K HN 0.218 nan 8.250 nan 0.000 0.444 67 F N 2.730 122.699 119.950 0.032 0.000 2.134 67 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 67 F C 2.108 177.921 175.800 0.023 0.000 1.097 67 F CA 1.439 59.457 58.000 0.030 0.000 1.264 67 F CB 0.142 39.163 39.000 0.034 0.000 1.001 67 F HN -0.009 nan 8.300 nan 0.000 0.479 68 E N 0.604 120.879 120.200 0.124 0.000 2.106 68 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 68 E C 2.439 179.008 176.600 -0.052 0.000 0.984 68 E CA 1.196 57.603 56.400 0.013 0.000 0.806 68 E CB -0.634 29.114 29.700 0.079 0.000 0.750 68 E HN 0.471 nan 8.360 nan 0.000 0.458 69 L N 0.424 121.635 121.223 -0.021 0.000 2.093 69 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 69 L C 2.547 179.374 176.870 -0.071 0.000 1.085 69 L CA 0.451 55.271 54.840 -0.034 0.000 0.755 69 L CB -0.462 41.593 42.059 -0.008 0.000 0.904 69 L HN 0.136 nan 8.230 nan 0.000 0.435 70 L N 0.014 121.177 121.223 -0.101 0.000 2.046 70 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 70 L C 2.405 179.167 176.870 -0.179 0.000 1.077 70 L CA 1.781 56.542 54.840 -0.130 0.000 0.747 70 L CB -0.424 41.550 42.059 -0.142 0.000 0.896 70 L HN 0.046 nan 8.230 nan 0.000 0.432 71 I N 0.209 120.620 120.570 -0.265 0.000 2.179 71 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 71 I C 2.692 178.730 176.117 -0.131 0.000 1.088 71 I CA 1.500 62.653 61.300 -0.244 0.000 1.357 71 I CB -1.968 35.855 38.000 -0.294 0.000 1.051 71 I HN 0.374 nan 8.210 nan 0.000 0.409 72 A N 0.889 123.649 122.820 -0.100 0.000 1.898 72 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 72 A C 2.107 179.661 177.584 -0.050 0.000 1.181 72 A CA 1.680 53.684 52.037 -0.056 0.000 0.620 72 A CB -0.687 18.290 19.000 -0.039 0.000 0.819 72 A HN 0.402 nan 8.150 nan 0.000 0.442 73 N N 0.267 118.927 118.700 -0.066 0.000 2.104 73 N HA -0.124 4.616 4.740 -0.001 0.000 0.190 73 N C 1.614 177.081 175.510 -0.072 0.000 1.024 73 N CA 1.626 54.634 53.050 -0.071 0.000 0.853 73 N CB -0.469 37.968 38.487 -0.084 0.000 1.008 73 N HN 0.588 nan 8.380 nan 0.000 0.424 74 I N 1.261 121.786 120.570 -0.075 0.000 2.252 74 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 74 I C 1.994 178.103 176.117 -0.013 0.000 1.102 74 I CA 1.028 62.294 61.300 -0.057 0.000 1.385 74 I CB -0.220 37.734 38.000 -0.077 0.000 1.064 74 I HN 0.149 nan 8.210 nan 0.000 0.414 75 E N 0.393 120.583 120.200 -0.016 0.000 2.085 75 E HA -0.317 4.032 4.350 -0.001 0.000 0.194 75 E C 2.151 178.793 176.600 0.071 0.000 0.994 75 E CA 1.344 57.758 56.400 0.023 0.000 0.801 75 E CB -0.125 29.580 29.700 0.008 0.000 0.743 75 E HN 0.475 nan 8.360 nan 0.000 0.453 76 Q N 0.715 120.542 119.800 0.046 0.000 2.050 76 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 76 Q C 2.248 178.320 176.000 0.120 0.000 0.980 76 Q CA 1.135 56.978 55.803 0.068 0.000 0.840 76 Q CB -0.030 28.721 28.738 0.021 0.000 0.898 76 Q HN 0.275 nan 8.270 nan 0.000 0.424 77 L N 0.658 121.926 121.223 0.074 0.000 2.079 77 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 77 L C 2.704 179.735 176.870 0.268 0.000 1.081 77 L CA 1.385 56.306 54.840 0.135 0.000 0.752 77 L CB -0.631 41.388 42.059 -0.067 0.000 0.896 77 L HN 0.370 nan 8.230 nan 0.000 0.433 78 S N -1.149 114.698 115.700 0.244 0.000 2.423 78 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 78 S C 1.777 176.668 174.600 0.484 0.000 1.014 78 S CA 1.049 59.488 58.200 0.398 0.000 0.965 78 S CB -0.371 63.001 63.200 0.287 0.000 0.785 78 S HN 0.192 nan 8.310 nan 0.000 0.495 79 V N 1.705 121.855 119.914 0.393 0.000 2.492 79 V HA 0.055 4.175 4.120 -0.001 0.000 0.241 79 V C 2.532 178.941 176.094 0.526 0.000 1.041 79 V CA 1.447 64.039 62.300 0.487 0.000 1.057 79 V CB -0.581 31.454 31.823 0.355 0.000 0.711 79 V HN 0.475 nan 8.190 nan 0.000 0.468 80 E N 0.100 120.528 120.200 0.380 0.000 2.268 80 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 80 E C 2.085 178.830 176.600 0.241 0.000 0.995 80 E CA 1.507 58.118 56.400 0.352 0.000 0.836 80 E CB -0.279 29.609 29.700 0.314 0.000 0.763 80 E HN 0.839 nan 8.360 nan 0.000 0.491 81 C N 0.029 119.401 119.300 0.120 0.000 2.522 81 C HA 0.067 4.526 4.460 -0.001 0.000 0.271 81 C C 1.652 176.462 174.990 -0.299 0.000 1.425 81 C CA -0.202 58.709 59.018 -0.178 0.000 1.751 81 C CB -0.897 26.783 27.740 -0.101 0.000 1.775 81 C HN 0.310 nan 8.230 nan 0.000 0.557 82 H N -1.321 117.768 119.070 0.032 0.000 2.586 82 H HA 0.341 4.897 4.556 -0.001 0.000 0.273 82 H C -0.577 174.444 175.328 -0.510 0.000 0.997 82 H CA 0.087 55.988 56.048 -0.245 0.000 1.177 82 H CB 0.001 29.678 29.762 -0.143 0.000 1.471 82 H HN 0.490 nan 8.280 nan 0.000 0.538 83 F N 1.863 121.797 119.950 -0.027 0.000 2.467 83 F HA 0.188 4.715 4.527 -0.001 0.000 0.336 83 F C 1.546 177.290 175.800 -0.093 0.000 1.123 83 F CA -0.936 57.044 58.000 -0.034 0.000 0.964 83 F CB 1.690 40.708 39.000 0.030 0.000 1.136 83 F HN -0.101 nan 8.300 nan 0.000 0.447 84 K N 0.968 121.371 120.400 0.005 0.000 2.209 84 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 84 K C 1.826 178.421 176.600 -0.008 0.000 1.048 84 K CA 1.319 57.556 56.287 -0.083 0.000 0.940 84 K CB -0.254 32.188 32.500 -0.097 0.000 0.729 84 K HN 0.626 nan 8.250 nan 0.000 0.451 85 R N 1.768 122.320 120.500 0.086 0.000 2.299 85 R HA 0.052 4.391 4.340 -0.001 0.000 0.197 85 R C 0.853 177.211 176.300 0.097 0.000 0.971 85 R CA 0.977 57.120 56.100 0.072 0.000 1.030 85 R CB -1.186 29.154 30.300 0.067 0.000 0.932 85 R HN 0.326 nan 8.270 nan 0.000 0.477 86 T N 1.533 116.182 114.554 0.157 0.000 2.908 86 T HA 0.108 4.457 4.350 -0.001 0.000 0.301 86 T C 0.391 175.232 174.700 0.235 0.000 1.019 86 T CA 0.546 62.761 62.100 0.192 0.000 1.152 86 T CB 0.844 69.855 68.868 0.238 0.000 0.966 86 T HN 0.480 nan 8.240 nan 0.000 0.540 87 S N 2.634 118.429 115.700 0.159 0.000 2.498 87 S HA 0.057 4.527 4.470 -0.001 0.000 0.281 87 S C 1.569 176.289 174.600 0.200 0.000 1.265 87 S CA -0.570 57.721 58.200 0.151 0.000 1.071 87 S CB 0.256 63.508 63.200 0.087 0.000 0.894 87 S HN 0.768 nan 8.310 nan 0.000 0.491 88 R N 4.407 125.077 120.500 0.284 0.000 2.091 88 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 88 R C 2.245 178.629 176.300 0.139 0.000 1.136 88 R CA 2.004 58.298 56.100 0.324 0.000 0.959 88 R CB -0.313 30.181 30.300 0.323 0.000 0.856 88 R HN 0.800 nan 8.270 nan 0.000 0.437 89 K N 0.433 120.893 120.400 0.100 0.000 2.044 89 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 89 K C 2.019 178.633 176.600 0.023 0.000 1.049 89 K CA 1.846 58.164 56.287 0.052 0.000 0.927 89 K CB -0.124 32.400 32.500 0.040 0.000 0.713 89 K HN 0.263 nan 8.250 nan 0.000 0.443 90 L N -0.345 120.896 121.223 0.030 0.000 2.162 90 L HA -0.042 4.297 4.340 -0.001 0.000 0.205 90 L C 2.398 179.247 176.870 -0.034 0.000 1.086 90 L CA 0.490 55.330 54.840 -0.000 0.000 0.778 90 L CB -0.391 41.677 42.059 0.015 0.000 0.928 90 L HN 0.181 nan 8.230 nan 0.000 0.446 91 F N 0.951 120.785 119.950 -0.194 0.000 2.102 91 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 91 F C 2.346 177.966 175.800 -0.299 0.000 1.105 91 F CA 1.517 59.317 58.000 -0.334 0.000 1.239 91 F CB 0.061 38.630 39.000 -0.718 0.000 0.991 91 F HN -0.124 nan 8.300 nan 0.000 0.474 92 I N 0.604 121.092 120.570 -0.137 0.000 2.353 92 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 92 I C 2.372 178.395 176.117 -0.156 0.000 1.119 92 I CA 1.476 62.694 61.300 -0.137 0.000 1.417 92 I CB -1.546 36.457 38.000 0.005 0.000 1.078 92 I HN 0.348 nan 8.210 nan 0.000 0.421 93 E N 1.611 121.741 120.200 -0.117 0.000 2.058 93 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 93 E C 2.287 178.798 176.600 -0.149 0.000 0.997 93 E CA 1.710 58.045 56.400 -0.109 0.000 0.801 93 E CB -0.043 29.612 29.700 -0.075 0.000 0.746 93 E HN 0.364 nan 8.360 nan 0.000 0.450 94 K N 0.329 120.610 120.400 -0.198 0.000 2.026 94 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 94 K C 2.430 178.871 176.600 -0.265 0.000 1.048 94 K CA 1.176 57.333 56.287 -0.216 0.000 0.929 94 K CB -0.231 32.125 32.500 -0.240 0.000 0.713 94 K HN 0.212 nan 8.250 nan 0.000 0.439 95 L N 1.525 122.503 121.223 -0.408 0.000 2.043 95 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 95 L C 2.087 178.850 176.870 -0.179 0.000 1.075 95 L CA 1.726 56.352 54.840 -0.356 0.000 0.752 95 L CB -0.203 41.576 42.059 -0.466 0.000 0.891 95 L HN 0.101 nan 8.230 nan 0.000 0.432 96 K N -0.797 119.518 120.400 -0.141 0.000 2.057 96 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 96 K C 2.376 178.958 176.600 -0.029 0.000 1.050 96 K CA 1.468 57.714 56.287 -0.068 0.000 0.935 96 K CB -0.755 31.707 32.500 -0.062 0.000 0.715 96 K HN 0.473 nan 8.250 nan 0.000 0.439 97 S N 0.961 116.624 115.700 -0.061 0.000 2.368 97 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 97 S C 2.166 176.780 174.600 0.024 0.000 1.030 97 S CA 1.318 59.501 58.200 -0.028 0.000 0.999 97 S CB -0.230 62.928 63.200 -0.070 0.000 0.844 97 S HN 0.030 nan 8.310 nan 0.000 0.459 98 V N 1.963 121.853 119.914 -0.039 0.000 2.295 98 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 98 V C 2.754 178.835 176.094 -0.021 0.000 1.049 98 V CA 2.274 64.548 62.300 -0.042 0.000 1.024 98 V CB -0.945 30.822 31.823 -0.093 0.000 0.648 98 V HN 0.592 nan 8.190 nan 0.000 0.447 99 Q N -1.320 118.466 119.800 -0.022 0.000 2.124 99 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 99 Q C 2.154 178.150 176.000 -0.005 0.000 0.977 99 Q CA 2.163 57.955 55.803 -0.018 0.000 0.850 99 Q CB -0.357 28.371 28.738 -0.017 0.000 0.901 99 Q HN 0.802 nan 8.270 nan 0.000 0.429 100 Y N 2.137 122.390 120.300 -0.079 0.000 2.114 100 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 100 Y C 1.670 177.513 175.900 -0.095 0.000 1.143 100 Y CA 1.859 59.904 58.100 -0.092 0.000 1.135 100 Y CB -0.122 38.279 38.460 -0.099 0.000 0.980 100 Y HN 0.058 nan 8.280 nan 0.000 0.499 101 D N 0.402 120.816 120.400 0.022 0.000 2.104 101 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 101 D C 2.344 178.583 176.300 -0.102 0.000 0.994 101 D CA 1.737 55.710 54.000 -0.045 0.000 0.830 101 D CB -0.527 40.302 40.800 0.049 0.000 0.959 101 D HN 0.422 nan 8.370 nan 0.000 0.452 102 L N 0.587 121.764 121.223 -0.076 0.000 2.042 102 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 102 L C 2.551 179.366 176.870 -0.091 0.000 1.076 102 L CA 1.005 55.807 54.840 -0.064 0.000 0.749 102 L CB -0.323 41.707 42.059 -0.048 0.000 0.893 102 L HN 0.023 nan 8.230 nan 0.000 0.432 103 Q N -0.198 119.512 119.800 -0.150 0.000 2.084 103 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 103 Q C 2.021 177.911 176.000 -0.184 0.000 0.978 103 Q CA 1.238 56.942 55.803 -0.165 0.000 0.844 103 Q CB -0.427 28.186 28.738 -0.209 0.000 0.898 103 Q HN 0.527 nan 8.270 nan 0.000 0.426 104 N N 0.476 119.008 118.700 -0.280 0.000 2.188 104 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 104 N C 1.928 177.416 175.510 -0.038 0.000 1.018 104 N CA 0.742 53.666 53.050 -0.211 0.000 0.858 104 N CB -0.149 38.148 38.487 -0.317 0.000 0.989 104 N HN 0.275 nan 8.380 nan 0.000 0.426 105 I N 0.258 120.814 120.570 -0.024 0.000 2.233 105 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 105 I C 2.191 178.327 176.117 0.032 0.000 1.093 105 I CA 0.491 61.817 61.300 0.043 0.000 1.380 105 I CB -0.182 37.853 38.000 0.059 0.000 1.067 105 I HN 0.041 nan 8.210 nan 0.000 0.413 106 L N 1.136 122.353 121.223 -0.009 0.000 2.013 106 L HA -0.295 4.045 4.340 -0.001 0.000 0.212 106 L C 1.979 178.850 176.870 0.003 0.000 1.073 106 L CA 2.120 56.952 54.840 -0.014 0.000 0.753 106 L CB -0.747 41.294 42.059 -0.031 0.000 0.890 106 L HN 0.219 nan 8.230 nan 0.000 0.432 107 D N -0.414 119.984 120.400 -0.004 0.000 2.104 107 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 107 D C 2.124 178.454 176.300 0.051 0.000 0.994 107 D CA 1.532 55.541 54.000 0.017 0.000 0.830 107 D CB -0.817 39.990 40.800 0.011 0.000 0.959 107 D HN 0.526 nan 8.370 nan 0.000 0.452 108 G N 0.435 109.279 108.800 0.073 0.000 2.448 108 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.219 108 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.219 108 G C 1.065 176.071 174.900 0.177 0.000 1.127 108 G CA 0.980 46.146 45.100 0.110 0.000 0.766 108 G HN 0.378 nan 8.290 nan 0.000 0.552 109 V N -1.662 118.341 119.914 0.149 0.000 2.615 109 V HA 0.700 4.819 4.120 -0.001 0.000 0.308 109 V C -0.135 175.985 176.094 0.044 0.000 1.257 109 V CA -0.272 62.107 62.300 0.132 0.000 1.454 109 V CB -0.269 31.569 31.823 0.024 0.000 1.537 109 V HN 0.012 nan 8.190 nan 0.000 0.566 110 T N 0.000 114.596 114.554 0.069 0.000 3.816 110 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 110 T CA 0.000 62.124 62.100 0.041 0.000 1.349 110 T CB 0.000 68.885 68.868 0.028 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658