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 2wb1_1_K DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.089 176.000 0.148 0.000 1.003 11 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 11 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 12 D N 1.842 122.301 120.400 0.098 0.000 2.382 12 D HA 0.143 4.783 4.640 0.000 0.000 0.240 12 D C 1.059 177.425 176.300 0.110 0.000 1.146 12 D CA 0.288 54.341 54.000 0.088 0.000 0.897 12 D CB 0.876 41.709 40.800 0.056 0.000 1.197 12 D HN 0.134 nan 8.370 nan 0.000 0.432 13 L N 0.618 121.910 121.223 0.115 0.000 4.269 13 L HA -0.357 3.983 4.340 0.000 0.000 0.431 13 L C 1.470 178.428 176.870 0.145 0.000 1.139 13 L CA 0.468 55.379 54.840 0.118 0.000 0.982 13 L CB -1.986 40.112 42.059 0.065 0.000 1.915 13 L HN 0.617 nan 8.230 nan 0.000 1.015 14 H N -0.044 119.074 119.070 0.080 0.000 2.273 14 H HA -0.328 4.228 4.556 0.000 0.000 0.284 14 H C 1.776 177.178 175.328 0.123 0.000 1.113 14 H CA 3.093 59.196 56.048 0.091 0.000 1.169 14 H CB -0.174 29.647 29.762 0.098 0.000 1.349 14 H HN 0.530 nan 8.280 nan 0.000 0.484 15 F N 0.881 120.949 119.950 0.197 0.000 2.098 15 F HA -0.100 4.427 4.527 0.000 0.000 0.294 15 F C 2.072 177.936 175.800 0.106 0.000 1.107 15 F CA 1.666 59.752 58.000 0.144 0.000 1.234 15 F CB -0.632 38.449 39.000 0.136 0.000 1.002 15 F HN 0.167 nan 8.300 nan 0.000 0.472 16 N N 0.767 119.370 118.700 -0.161 0.000 2.205 16 N HA -0.181 4.559 4.740 0.000 0.000 0.186 16 N C 1.639 177.019 175.510 -0.218 0.000 1.015 16 N CA 1.720 54.576 53.050 -0.323 0.000 0.862 16 N CB -0.407 38.050 38.487 -0.050 0.000 0.986 16 N HN 0.523 nan 8.380 nan 0.000 0.429 17 E N 0.047 120.169 120.200 -0.130 0.000 2.072 17 E HA -0.086 4.264 4.350 0.000 0.000 0.191 17 E C 1.844 178.380 176.600 -0.106 0.000 0.985 17 E CA 0.936 57.285 56.400 -0.084 0.000 0.801 17 E CB 0.027 29.689 29.700 -0.064 0.000 0.750 17 E HN 0.171 nan 8.360 nan 0.000 0.452 18 V N 1.259 121.077 119.914 -0.160 0.000 2.332 18 V HA -0.263 3.857 4.120 0.000 0.000 0.248 18 V C 2.058 178.043 176.094 -0.181 0.000 1.055 18 V CA 1.769 63.977 62.300 -0.154 0.000 1.038 18 V CB -0.666 31.083 31.823 -0.124 0.000 0.651 18 V HN 0.215 nan 8.190 nan 0.000 0.450 19 F N 0.740 120.416 119.950 -0.456 0.000 2.065 19 F HA -0.248 4.279 4.527 0.000 0.000 0.298 19 F C 2.153 177.842 175.800 -0.185 0.000 1.112 19 F CA 2.051 59.809 58.000 -0.404 0.000 1.212 19 F CB -0.196 38.446 39.000 -0.596 0.000 0.975 19 F HN 0.046 nan 8.300 nan 0.000 0.476 20 I N 0.131 120.785 120.570 0.139 0.000 2.076 20 I HA -0.400 3.770 4.170 0.000 0.000 0.237 20 I C 2.776 178.915 176.117 0.037 0.000 1.059 20 I CA 1.701 63.090 61.300 0.148 0.000 1.317 20 I CB -1.183 36.879 38.000 0.105 0.000 1.037 20 I HN 0.308 nan 8.210 nan 0.000 0.398 21 S N 1.679 117.367 115.700 -0.020 0.000 2.389 21 S HA -0.232 4.238 4.470 0.000 0.000 0.231 21 S C 1.984 176.544 174.600 -0.066 0.000 1.052 21 S CA 1.580 59.758 58.200 -0.036 0.000 1.053 21 S CB -1.116 62.051 63.200 -0.054 0.000 0.886 21 S HN 0.459 nan 8.310 nan 0.000 0.456 22 L N -1.625 119.495 121.223 -0.172 0.000 2.291 22 L HA 0.156 4.497 4.340 0.000 0.000 0.214 22 L C 2.382 179.103 176.870 -0.247 0.000 1.120 22 L CA 0.900 55.572 54.840 -0.279 0.000 0.799 22 L CB -0.318 41.469 42.059 -0.452 0.000 0.925 22 L HN 0.410 nan 8.230 nan 0.000 0.446 23 W N -0.624 120.554 121.300 -0.204 0.000 2.942 23 W HA -0.016 4.644 4.660 0.000 0.000 0.263 23 W C 2.326 178.808 176.519 -0.060 0.000 1.296 23 W CA -0.424 56.833 57.345 -0.147 0.000 1.504 23 W CB 0.395 29.758 29.460 -0.163 0.000 1.096 23 W HN 0.110 nan 8.180 nan 0.000 0.639 24 Q N 0.625 120.549 119.800 0.207 0.000 2.515 24 Q HA -0.190 4.150 4.340 0.000 0.000 0.215 24 Q C 1.326 177.393 176.000 0.113 0.000 0.983 24 Q CA 1.070 56.947 55.803 0.123 0.000 0.905 24 Q CB -0.018 28.763 28.738 0.071 0.000 0.961 24 Q HN 0.286 nan 8.270 nan 0.000 0.503 25 N N -0.510 118.287 118.700 0.160 0.000 2.124 25 N HA 0.009 4.749 4.740 0.000 0.000 0.189 25 N C 0.556 176.152 175.510 0.144 0.000 1.050 25 N CA 0.992 54.121 53.050 0.132 0.000 0.848 25 N CB 0.242 38.803 38.487 0.124 0.000 1.027 25 N HN 0.024 nan 8.380 nan 0.000 0.435 26 R N -1.229 119.414 120.500 0.240 0.000 3.121 26 R HA 0.537 4.877 4.340 0.000 0.000 0.242 26 R C -1.423 174.862 176.300 -0.025 0.000 1.402 26 R CA -0.689 55.493 56.100 0.137 0.000 1.042 26 R CB 0.308 30.704 30.300 0.160 0.000 1.410 26 R HN -0.062 nan 8.270 nan 0.000 0.494 27 L N 0.482 121.647 121.223 -0.096 0.000 2.344 27 L HA 0.411 4.751 4.340 0.000 0.000 0.272 27 L C 0.319 176.954 176.870 -0.391 0.000 1.035 27 L CA -0.358 54.351 54.840 -0.217 0.000 0.807 27 L CB 1.547 43.589 42.059 -0.029 0.000 1.237 27 L HN 0.823 nan 8.230 nan 0.000 0.442 28 T N -1.704 112.579 114.554 -0.452 0.000 2.802 28 T HA 0.166 4.516 4.350 0.000 0.000 0.305 28 T C 1.299 175.879 174.700 -0.200 0.000 1.053 28 T CA -0.228 61.661 62.100 -0.351 0.000 1.058 28 T CB 0.442 69.219 68.868 -0.152 0.000 0.988 28 T HN 0.555 nan 8.240 nan 0.000 0.539 29 R N 0.353 120.704 120.500 -0.248 0.000 2.117 29 R HA -0.135 4.205 4.340 0.000 0.000 0.243 29 R C 1.974 178.036 176.300 -0.397 0.000 1.143 29 R CA 2.067 57.928 56.100 -0.398 0.000 0.968 29 R CB -0.541 29.337 30.300 -0.703 0.000 0.863 29 R HN 0.783 nan 8.270 nan 0.000 0.444 30 Y N -0.017 120.232 120.300 -0.085 0.000 2.347 30 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 30 Y C 2.163 178.006 175.900 -0.096 0.000 1.117 30 Y CA 0.523 58.576 58.100 -0.078 0.000 1.184 30 Y CB -0.045 38.380 38.460 -0.059 0.000 1.047 30 Y HN 0.050 nan 8.280 nan 0.000 0.546 31 E N 0.771 120.988 120.200 0.029 0.000 2.017 31 E HA -0.191 4.160 4.350 0.000 0.000 0.193 31 E C 2.072 178.618 176.600 -0.090 0.000 0.997 31 E CA 1.699 58.081 56.400 -0.029 0.000 0.804 31 E CB -0.327 29.343 29.700 -0.049 0.000 0.757 31 E HN 0.412 nan 8.360 nan 0.000 0.448 32 I N 1.288 121.775 120.570 -0.138 0.000 2.194 32 I HA -0.330 3.840 4.170 0.000 0.000 0.246 32 I C 2.565 178.484 176.117 -0.330 0.000 1.093 32 I CA 1.116 62.233 61.300 -0.306 0.000 1.355 32 I CB -0.400 37.448 38.000 -0.253 0.000 1.046 32 I HN 0.120 nan 8.210 nan 0.000 0.413 33 A N 0.745 123.442 122.820 -0.205 0.000 1.908 33 A HA -0.276 4.044 4.320 0.000 0.000 0.218 33 A C 2.340 179.853 177.584 -0.119 0.000 1.181 33 A CA 2.133 54.077 52.037 -0.155 0.000 0.627 33 A CB -0.573 18.366 19.000 -0.101 0.000 0.818 33 A HN 0.328 nan 8.150 nan 0.000 0.445 34 R N 0.195 120.647 120.500 -0.081 0.000 2.081 34 R HA -0.112 4.228 4.340 0.000 0.000 0.235 34 R C 2.008 178.263 176.300 -0.076 0.000 1.131 34 R CA 2.159 58.227 56.100 -0.053 0.000 0.960 34 R CB -0.947 29.339 30.300 -0.022 0.000 0.856 34 R HN 0.530 nan 8.270 nan 0.000 0.436 35 V N -1.348 118.495 119.914 -0.118 0.000 2.379 35 V HA -0.108 4.012 4.120 0.000 0.000 0.245 35 V C 2.158 178.168 176.094 -0.140 0.000 1.044 35 V CA 1.355 63.588 62.300 -0.112 0.000 1.036 35 V CB -0.615 31.149 31.823 -0.099 0.000 0.664 35 V HN 0.118 nan 8.190 nan 0.000 0.453 36 I N 1.503 121.934 120.570 -0.232 0.000 2.127 36 I HA -0.209 3.961 4.170 0.000 0.000 0.241 36 I C 2.847 178.904 176.117 -0.099 0.000 1.075 36 I CA 2.177 63.364 61.300 -0.188 0.000 1.334 36 I CB -1.684 36.180 38.000 -0.226 0.000 1.040 36 I HN 0.379 nan 8.210 nan 0.000 0.405 37 S N 1.057 116.705 115.700 -0.086 0.000 2.359 37 S HA -0.235 4.236 4.470 0.000 0.000 0.223 37 S C 2.234 176.812 174.600 -0.037 0.000 1.039 37 S CA 1.702 59.871 58.200 -0.051 0.000 1.042 37 S CB -0.498 62.678 63.200 -0.041 0.000 0.915 37 S HN 0.589 nan 8.310 nan 0.000 0.439 38 A N 1.628 124.426 122.820 -0.037 0.000 1.865 38 A HA -0.146 4.174 4.320 0.000 0.000 0.217 38 A C 2.118 179.693 177.584 -0.014 0.000 1.191 38 A CA 2.018 54.042 52.037 -0.022 0.000 0.623 38 A CB -0.637 18.352 19.000 -0.018 0.000 0.826 38 A HN 0.347 nan 8.150 nan 0.000 0.444 39 R N -0.123 120.368 120.500 -0.015 0.000 2.073 39 R HA -0.045 4.295 4.340 0.000 0.000 0.234 39 R C 2.250 178.547 176.300 -0.004 0.000 1.134 39 R CA 1.825 57.924 56.100 -0.002 0.000 0.952 39 R CB -0.927 29.379 30.300 0.010 0.000 0.850 39 R HN 0.442 nan 8.270 nan 0.000 0.433 40 A N 0.275 123.087 122.820 -0.014 0.000 1.958 40 A HA -0.207 4.113 4.320 0.000 0.000 0.221 40 A C 2.081 179.661 177.584 -0.008 0.000 1.178 40 A CA 1.750 53.780 52.037 -0.012 0.000 0.642 40 A CB -0.723 18.265 19.000 -0.020 0.000 0.816 40 A HN 0.353 nan 8.150 nan 0.000 0.453 41 L N -0.572 120.645 121.223 -0.009 0.000 2.044 41 L HA -0.163 4.177 4.340 0.000 0.000 0.205 41 L C 2.672 179.540 176.870 -0.003 0.000 1.075 41 L CA 2.170 57.006 54.840 -0.006 0.000 0.747 41 L CB -0.638 41.416 42.059 -0.007 0.000 0.903 41 L HN 0.508 nan 8.230 nan 0.000 0.435 42 Q N -0.704 119.095 119.800 -0.002 0.000 1.985 42 Q HA -0.267 4.073 4.340 0.000 0.000 0.207 42 Q C 2.280 178.282 176.000 0.002 0.000 0.996 42 Q CA 2.271 58.075 55.803 0.001 0.000 0.851 42 Q CB -0.530 28.210 28.738 0.004 0.000 0.921 42 Q HN 0.456 nan 8.270 nan 0.000 0.418 43 L N 0.251 121.475 121.223 0.003 0.000 2.043 43 L HA -0.264 4.076 4.340 0.000 0.000 0.212 43 L C 2.512 179.384 176.870 0.002 0.000 1.075 43 L CA 1.190 56.032 54.840 0.004 0.000 0.752 43 L CB -0.605 41.458 42.059 0.006 0.000 0.891 43 L HN 0.276 nan 8.230 nan 0.000 0.432 44 A N -0.486 122.334 122.820 0.001 0.000 1.873 44 A HA -0.180 4.141 4.320 0.000 0.000 0.215 44 A C 2.104 179.688 177.584 0.000 0.000 1.186 44 A CA 1.453 53.490 52.037 -0.000 0.000 0.616 44 A CB -0.488 18.511 19.000 -0.002 0.000 0.823 44 A HN 0.382 nan 8.150 nan 0.000 0.442 45 M N -0.136 119.464 119.600 -0.000 0.000 2.747 45 M HA 0.124 4.605 4.480 0.000 0.000 0.221 45 M C 0.998 177.299 176.300 0.001 0.000 1.107 45 M CA 0.700 56.000 55.300 0.000 0.000 1.031 45 M CB -0.480 32.120 32.600 -0.000 0.000 1.727 45 M HN 0.614 nan 8.290 nan 0.000 0.517 46 G N 1.202 110.003 108.800 0.002 0.000 2.324 46 G HA2 -0.139 3.822 3.960 0.000 0.000 0.292 46 G HA3 -0.139 3.822 3.960 0.000 0.000 0.292 46 G C 0.063 174.965 174.900 0.003 0.000 1.079 46 G CA 0.063 45.165 45.100 0.002 0.000 1.026 46 G HN 0.683 nan 8.290 nan 0.000 0.506 47 A N 0.274 123.096 122.820 0.004 0.000 2.257 47 A HA 0.964 5.284 4.320 0.000 0.000 0.290 47 A C -1.499 176.088 177.584 0.006 0.000 1.201 47 A CA -0.705 51.335 52.037 0.005 0.000 0.863 47 A CB 0.514 19.518 19.000 0.006 0.000 1.256 47 A HN 0.517 nan 8.150 nan 0.000 0.506 48 P HA 0.492 nan 4.420 nan 0.000 0.300 48 P C -0.890 176.416 177.300 0.009 0.000 1.326 48 P CA -0.171 62.933 63.100 0.007 0.000 0.844 48 P CB 1.326 33.029 31.700 0.006 0.000 0.992 49 A N 4.862 127.687 122.820 0.009 0.000 2.489 49 A HA 0.177 4.497 4.320 0.000 0.000 0.289 49 A C 0.402 177.992 177.584 0.011 0.000 1.216 49 A CA -0.216 51.827 52.037 0.011 0.000 0.883 49 A CB -1.062 17.944 19.000 0.010 0.000 1.110 49 A HN 0.608 nan 8.150 nan 0.000 0.523 50 L N 3.409 124.640 121.223 0.013 0.000 2.455 50 L HA 0.048 4.388 4.340 0.000 0.000 0.272 50 L C 0.589 177.464 176.870 0.009 0.000 1.174 50 L CA -0.320 54.526 54.840 0.011 0.000 0.869 50 L CB 0.357 42.424 42.059 0.014 0.000 1.130 50 L HN 0.654 nan 8.230 nan 0.000 0.474 51 I N 2.163 122.736 120.570 0.005 0.000 2.850 51 I HA -0.301 3.869 4.170 0.000 0.000 0.126 51 I C -0.564 175.555 176.117 0.004 0.000 0.898 51 I CA 0.934 62.236 61.300 0.003 0.000 2.782 51 I CB -2.157 35.842 38.000 -0.001 0.000 0.675 51 I HN 0.660 nan 8.210 nan 0.000 0.351 52 D N 2.945 123.349 120.400 0.006 0.000 2.629 52 D HA 0.504 5.144 4.640 0.000 0.000 0.250 52 D C 0.162 176.465 176.300 0.005 0.000 1.126 52 D CA -0.500 53.504 54.000 0.006 0.000 0.852 52 D CB 1.853 42.659 40.800 0.010 0.000 1.335 52 D HN 0.017 nan 8.370 nan 0.000 0.518 53 I N 3.040 123.612 120.570 0.004 0.000 2.269 53 I HA 0.132 4.302 4.170 0.000 0.000 0.293 53 I C 0.225 176.345 176.117 0.004 0.000 1.106 53 I CA -0.442 60.861 61.300 0.003 0.000 1.248 53 I CB 0.139 38.140 38.000 0.002 0.000 1.444 53 I HN 0.199 nan 8.210 nan 0.000 0.497 54 N N 5.404 124.107 118.700 0.005 0.000 2.509 54 N HA 0.064 4.804 4.740 0.000 0.000 0.239 54 N C -0.418 175.095 175.510 0.004 0.000 1.215 54 N CA 0.071 53.124 53.050 0.005 0.000 0.882 54 N CB -0.144 38.346 38.487 0.005 0.000 1.189 54 N HN 0.381 nan 8.380 nan 0.000 0.490 55 N N 0.969 119.672 118.700 0.003 0.000 2.442 55 N HA 0.130 4.871 4.740 0.000 0.000 0.274 55 N C 0.212 175.723 175.510 0.003 0.000 1.002 55 N CA -0.635 52.416 53.050 0.003 0.000 0.910 55 N CB 2.026 40.514 38.487 0.002 0.000 1.244 55 N HN -0.024 nan 8.380 nan 0.000 0.492 56 L N 1.501 122.725 121.223 0.003 0.000 3.905 56 L HA -0.300 4.040 4.340 0.000 0.000 0.437 56 L C 0.088 176.960 176.870 0.003 0.000 1.152 56 L CA 1.016 55.857 54.840 0.003 0.000 0.935 56 L CB -1.635 40.425 42.059 0.002 0.000 1.841 56 L HN 0.598 nan 8.230 nan 0.000 0.998 57 S N -3.101 112.602 115.700 0.004 0.000 2.619 57 S HA 0.373 4.844 4.470 0.000 0.000 0.238 57 S C 0.906 175.510 174.600 0.007 0.000 1.068 57 S CA 0.366 58.569 58.200 0.005 0.000 0.926 57 S CB 0.642 63.845 63.200 0.005 0.000 0.864 57 S HN 0.638 nan 8.310 nan 0.000 0.493 58 S N -0.046 115.659 115.700 0.007 0.000 4.261 58 S HA 0.527 4.997 4.470 0.000 0.000 0.232 58 S C 0.134 174.739 174.600 0.008 0.000 1.122 58 S CA -0.342 57.863 58.200 0.009 0.000 1.487 58 S CB 0.460 63.667 63.200 0.011 0.000 1.550 58 S HN 0.306 nan 8.310 nan 0.000 0.699 59 T N 1.107 115.665 114.554 0.008 0.000 2.042 59 T HA 0.488 4.838 4.350 0.000 0.000 0.161 59 T C -1.701 173.002 174.700 0.005 0.000 0.728 59 T CA -0.403 61.700 62.100 0.006 0.000 0.909 59 T CB -0.128 68.743 68.868 0.005 0.000 2.974 59 T HN 0.469 nan 8.240 nan 0.000 0.385 60 D N 1.015 121.418 120.400 0.005 0.000 2.931 60 D HA 0.495 5.135 4.640 0.000 0.000 0.215 60 D C -0.714 175.588 176.300 0.003 0.000 1.297 60 D CA -0.114 53.889 54.000 0.004 0.000 0.892 60 D CB 2.365 43.167 40.800 0.003 0.000 1.642 60 D HN 0.489 nan 8.370 nan 0.000 0.560 61 V N 1.411 121.327 119.914 0.004 0.000 3.873 61 V HA -0.369 3.751 4.120 0.000 0.000 0.549 61 V C 1.912 178.006 176.094 -0.000 0.000 0.709 61 V CA 1.117 63.418 62.300 0.002 0.000 2.119 61 V CB -1.125 30.698 31.823 -0.000 0.000 2.498 61 V HN 0.987 nan 8.190 nan 0.000 0.523 62 I N -0.648 119.920 120.570 -0.003 0.000 4.687 62 I HA -0.414 3.756 4.170 0.000 0.000 0.047 62 I C 1.997 178.112 176.117 -0.003 0.000 0.625 62 I CA 2.703 63.998 61.300 -0.009 0.000 0.733 62 I CB -1.820 36.173 38.000 -0.013 0.000 0.682 62 I HN 1.258 nan 8.210 nan 0.000 0.158 63 S N 1.467 117.169 115.700 0.002 0.000 2.382 63 S HA -0.087 4.383 4.470 0.000 0.000 0.228 63 S C 1.827 176.438 174.600 0.018 0.000 1.027 63 S CA 1.802 60.008 58.200 0.010 0.000 0.991 63 S CB -0.681 62.524 63.200 0.008 0.000 0.823 63 S HN 0.571 nan 8.310 nan 0.000 0.469 64 I N 2.294 122.873 120.570 0.015 0.000 2.208 64 I HA -0.216 3.954 4.170 0.000 0.000 0.245 64 I C 3.120 179.255 176.117 0.029 0.000 1.097 64 I CA 1.393 62.704 61.300 0.019 0.000 1.363 64 I CB -0.839 37.169 38.000 0.013 0.000 1.051 64 I HN 0.489 nan 8.210 nan 0.000 0.413 65 A N 0.286 123.121 122.820 0.025 0.000 1.933 65 A HA -0.215 4.105 4.320 0.000 0.000 0.218 65 A C 2.198 179.824 177.584 0.070 0.000 1.175 65 A CA 1.582 53.641 52.037 0.036 0.000 0.628 65 A CB -0.526 18.479 19.000 0.009 0.000 0.814 65 A HN 0.436 nan 8.150 nan 0.000 0.444 66 E N -0.503 119.729 120.200 0.053 0.000 2.031 66 E HA -0.176 4.174 4.350 0.000 0.000 0.193 66 E C 1.907 178.585 176.600 0.130 0.000 0.994 66 E CA 1.125 57.578 56.400 0.089 0.000 0.800 66 E CB -0.114 29.614 29.700 0.047 0.000 0.752 66 E HN 0.433 nan 8.360 nan 0.000 0.447 67 E N 0.535 120.781 120.200 0.078 0.000 2.338 67 E HA -0.173 4.177 4.350 0.000 0.000 0.197 67 E C 1.491 178.126 176.600 0.058 0.000 1.007 67 E CA 0.898 57.334 56.400 0.060 0.000 0.849 67 E CB -0.030 29.691 29.700 0.035 0.000 0.774 67 E HN 0.530 nan 8.360 nan 0.000 0.506 68 E N -1.301 118.945 120.200 0.078 0.000 2.481 68 E HA -0.008 4.343 4.350 0.000 0.000 0.198 68 E C 1.451 178.118 176.600 0.111 0.000 1.027 68 E CA -0.196 56.244 56.400 0.067 0.000 0.900 68 E CB -0.178 29.553 29.700 0.052 0.000 0.993 68 E HN 0.134 nan 8.360 nan 0.000 0.482 69 F N 1.534 121.479 119.950 -0.007 0.000 2.505 69 F HA 0.286 4.813 4.527 0.000 0.000 0.289 69 F C 2.179 177.974 175.800 -0.008 0.000 1.101 69 F CA 0.053 58.048 58.000 -0.009 0.000 1.446 69 F CB 0.295 39.288 39.000 -0.012 0.000 1.123 69 F HN -0.165 nan 8.300 nan 0.000 0.564 70 R N 0.600 121.108 120.500 0.013 0.000 2.152 70 R HA -0.102 4.238 4.340 0.000 0.000 0.232 70 R C 1.659 177.883 176.300 -0.127 0.000 1.117 70 R CA 0.967 57.024 56.100 -0.072 0.000 0.981 70 R CB -0.249 30.072 30.300 0.035 0.000 0.870 70 R HN 0.170 nan 8.270 nan 0.000 0.451 71 R N -0.972 119.474 120.500 -0.090 0.000 2.317 71 R HA 0.093 4.433 4.340 0.000 0.000 0.208 71 R C 0.602 176.841 176.300 -0.101 0.000 0.914 71 R CA 0.762 56.817 56.100 -0.075 0.000 1.060 71 R CB 0.106 30.387 30.300 -0.033 0.000 1.015 71 R HN 0.407 nan 8.270 nan 0.000 0.498 72 G N 0.304 109.002 108.800 -0.170 0.000 2.225 72 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 72 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 72 G C 0.669 175.520 174.900 -0.082 0.000 1.024 72 G CA 0.598 45.598 45.100 -0.166 0.000 0.784 72 G HN 0.409 nan 8.290 nan 0.000 0.507 73 V N -2.447 117.438 119.914 -0.048 0.000 3.471 73 V HA 0.537 4.657 4.120 0.000 0.000 0.258 73 V C 1.100 177.196 176.094 0.003 0.000 1.192 73 V CA 0.893 63.183 62.300 -0.017 0.000 1.116 73 V CB -0.262 31.556 31.823 -0.008 0.000 0.792 73 V HN 0.719 nan 8.190 nan 0.000 0.459 74 L N 0.554 121.790 121.223 0.022 0.000 2.290 74 L HA 0.611 4.951 4.340 0.000 0.000 0.284 74 L C -2.265 174.628 176.870 0.037 0.000 1.078 74 L CA -1.993 52.872 54.840 0.043 0.000 0.815 74 L CB -0.704 41.403 42.059 0.080 0.000 1.162 74 L HN -0.026 nan 8.230 nan 0.000 0.435 75 P HA 0.326 nan 4.420 nan 0.000 0.225 75 P C -0.663 176.653 177.300 0.026 0.000 1.813 75 P CA 0.153 63.266 63.100 0.021 0.000 1.013 75 P CB -0.094 31.615 31.700 0.014 0.000 1.961 76 I N 0.308 120.901 120.570 0.038 0.000 2.530 76 I HA 0.382 4.552 4.170 0.000 0.000 0.297 76 I C 0.199 176.338 176.117 0.036 0.000 1.011 76 I CA -0.495 60.829 61.300 0.039 0.000 1.107 76 I CB 2.259 40.292 38.000 0.055 0.000 1.285 76 I HN -0.139 nan 8.210 nan 0.000 0.436 77 T N 6.188 120.758 114.554 0.026 0.000 2.833 77 T HA 0.511 4.861 4.350 0.000 0.000 0.297 77 T C -0.207 174.505 174.700 0.019 0.000 1.015 77 T CA -0.307 61.806 62.100 0.022 0.000 0.963 77 T CB 0.706 69.583 68.868 0.015 0.000 0.955 77 T HN 0.184 nan 8.240 nan 0.000 0.449 78 I N 3.844 124.426 120.570 0.021 0.000 2.363 78 I HA 0.191 4.361 4.170 0.000 0.000 0.292 78 I C 0.873 176.994 176.117 0.007 0.000 1.075 78 I CA 0.055 61.362 61.300 0.013 0.000 1.333 78 I CB 0.185 38.191 38.000 0.010 0.000 1.415 78 I HN 0.283 nan 8.210 nan 0.000 0.502 79 R N 6.929 127.432 120.500 0.005 0.000 2.254 79 R HA 0.529 4.869 4.340 0.000 0.000 0.318 79 R C -0.433 175.870 176.300 0.005 0.000 1.031 79 R CA -0.627 55.476 56.100 0.006 0.000 0.905 79 R CB 0.917 31.220 30.300 0.006 0.000 1.050 79 R HN 0.466 nan 8.270 nan 0.000 0.456 80 R N 3.155 123.661 120.500 0.010 0.000 2.337 80 R HA 0.261 4.601 4.340 0.000 0.000 0.319 80 R C -0.507 175.805 176.300 0.019 0.000 0.954 80 R CA -0.688 55.420 56.100 0.015 0.000 0.840 80 R CB 1.804 32.119 30.300 0.024 0.000 1.164 80 R HN 0.389 nan 8.270 nan 0.000 0.472 81 R N 4.216 124.725 120.500 0.015 0.000 2.287 81 R HA 0.247 4.587 4.340 0.000 0.000 0.327 81 R C -0.087 176.223 176.300 0.017 0.000 1.109 81 R CA -0.468 55.640 56.100 0.014 0.000 1.013 81 R CB 0.292 30.597 30.300 0.007 0.000 1.126 81 R HN 0.303 nan 8.270 nan 0.000 0.503 82 L N 3.754 124.991 121.223 0.024 0.000 2.467 82 L HA 0.124 4.464 4.340 0.000 0.000 0.270 82 L C -0.826 176.052 176.870 0.014 0.000 1.205 82 L CA -1.618 53.237 54.840 0.026 0.000 0.828 82 L CB 0.153 42.232 42.059 0.034 0.000 1.101 82 L HN 0.289 nan 8.230 nan 0.000 0.479 83 P HA -0.139 nan 4.420 nan 0.000 0.226 83 P C 0.636 177.939 177.300 0.006 0.000 1.146 83 P CA 1.154 64.256 63.100 0.004 0.000 0.773 83 P CB -0.011 31.689 31.700 -0.000 0.000 0.772 84 N N -0.029 118.676 118.700 0.009 0.000 2.223 84 N HA -0.110 4.630 4.740 0.000 0.000 0.185 84 N C 1.600 177.115 175.510 0.008 0.000 1.016 84 N CA 1.730 54.786 53.050 0.010 0.000 0.863 84 N CB -0.350 38.145 38.487 0.012 0.000 0.983 84 N HN 0.261 nan 8.380 nan 0.000 0.429 85 G N 0.943 109.748 108.800 0.009 0.000 2.175 85 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 85 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 85 G C 0.152 175.058 174.900 0.010 0.000 0.982 85 G CA 0.231 45.336 45.100 0.008 0.000 0.641 85 G HN 0.342 nan 8.290 nan 0.000 0.527 86 K N 0.665 121.073 120.400 0.013 0.000 2.118 86 K HA 0.702 5.022 4.320 0.000 0.000 0.264 86 K C 0.345 176.956 176.600 0.017 0.000 1.000 86 K CA -0.593 55.703 56.287 0.015 0.000 0.929 86 K CB 0.372 32.882 32.500 0.017 0.000 1.021 86 K HN 0.091 nan 8.250 nan 0.000 0.463 87 I N 4.781 125.361 120.570 0.017 0.000 2.465 87 I HA 0.342 4.512 4.170 0.000 0.000 0.291 87 I C -0.440 175.690 176.117 0.021 0.000 1.014 87 I CA -0.822 60.488 61.300 0.018 0.000 1.093 87 I CB 1.473 39.481 38.000 0.013 0.000 1.267 87 I HN 0.552 nan 8.210 nan 0.000 0.431 88 I N 6.210 126.795 120.570 0.025 0.000 2.460 88 I HA 0.425 4.595 4.170 0.000 0.000 0.298 88 I C -0.505 175.624 176.117 0.020 0.000 0.989 88 I CA -0.364 60.952 61.300 0.026 0.000 1.173 88 I CB 1.715 39.738 38.000 0.037 0.000 1.338 88 I HN 0.282 nan 8.210 nan 0.000 0.456 89 L N 6.529 127.763 121.223 0.017 0.000 2.372 89 L HA 0.508 4.848 4.340 0.000 0.000 0.273 89 L C -0.438 176.441 176.870 0.015 0.000 0.989 89 L CA -0.133 54.716 54.840 0.014 0.000 0.841 89 L CB 1.128 43.194 42.059 0.012 0.000 1.225 89 L HN 0.437 nan 8.230 nan 0.000 0.414 90 L N 0.845 122.077 121.223 0.015 0.000 2.488 90 L HA 0.471 4.811 4.340 0.000 0.000 0.249 90 L C 1.298 178.177 176.870 0.015 0.000 1.151 90 L CA -0.187 54.662 54.840 0.016 0.000 0.806 90 L CB 1.624 43.693 42.059 0.016 0.000 1.261 90 L HN 0.833 nan 8.230 nan 0.000 0.484 91 S N 0.267 115.973 115.700 0.010 0.000 2.184 91 S HA 0.310 4.780 4.470 0.000 0.000 0.202 91 S C 0.232 174.831 174.600 -0.001 0.000 1.373 91 S CA -0.344 57.855 58.200 -0.001 0.000 1.117 91 S CB 0.036 63.227 63.200 -0.014 0.000 0.715 91 S HN 0.485 nan 8.310 nan 0.000 0.427 92 L N 0.000 121.208 121.223 -0.025 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 92 L CB 0.000 42.066 42.059 0.012 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502