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 1t0n_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.143 176.117 0.044 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 2 Q N 4.767 124.624 119.800 0.095 0.000 2.222 2 Q HA 0.633 4.973 4.340 -0.000 0.000 0.252 2 Q C -0.691 175.427 176.000 0.196 0.000 0.926 2 Q CA -0.837 55.078 55.803 0.186 0.000 0.899 2 Q CB 2.631 31.477 28.738 0.180 0.000 1.250 2 Q HN 0.347 nan 8.270 nan 0.000 0.441 3 K N 1.295 121.865 120.400 0.285 0.000 2.376 3 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 3 K C -0.954 175.772 176.600 0.211 0.000 0.939 3 K CA -0.533 55.885 56.287 0.219 0.000 0.809 3 K CB 1.852 34.482 32.500 0.217 0.000 1.121 3 K HN 0.440 nan 8.250 nan 0.000 0.425 4 T N 5.380 120.022 114.554 0.147 0.000 2.834 4 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 4 T C -2.101 172.635 174.700 0.059 0.000 0.966 4 T CA -1.086 61.076 62.100 0.104 0.000 1.141 4 T CB 0.262 69.184 68.868 0.090 0.000 0.905 4 T HN 0.373 nan 8.240 nan 0.000 0.535 5 P HA 0.091 nan 4.420 nan 0.000 0.268 5 P C -0.684 176.632 177.300 0.027 0.000 1.205 5 P CA -0.440 62.670 63.100 0.018 0.000 0.771 5 P CB 0.687 32.278 31.700 -0.182 0.000 0.858 6 Q N 2.241 122.069 119.800 0.047 0.000 2.256 6 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 6 Q C 0.003 176.014 176.000 0.018 0.000 0.936 6 Q CA -0.556 55.264 55.803 0.028 0.000 0.903 6 Q CB 1.806 30.556 28.738 0.021 0.000 1.263 6 Q HN 0.482 nan 8.270 nan 0.000 0.440 7 I N 1.387 121.979 120.570 0.037 0.000 2.545 7 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 7 I C -0.261 175.931 176.117 0.126 0.000 1.040 7 I CA -0.632 60.705 61.300 0.061 0.000 1.068 7 I CB 2.055 40.078 38.000 0.037 0.000 1.251 7 I HN 0.251 nan 8.210 nan 0.000 0.424 8 Q N 4.641 124.572 119.800 0.218 0.000 2.323 8 Q HA 0.620 4.960 4.340 -0.000 0.000 0.271 8 Q C -1.502 174.750 176.000 0.420 0.000 1.048 8 Q CA -0.789 55.207 55.803 0.322 0.000 0.792 8 Q CB 3.584 32.536 28.738 0.357 0.000 1.280 8 Q HN 0.395 nan 8.270 nan 0.000 0.441 9 V N 3.936 124.080 119.914 0.383 0.000 2.448 9 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 9 V C -1.072 175.297 176.094 0.458 0.000 1.025 9 V CA -0.622 61.831 62.300 0.256 0.000 0.859 9 V CB 0.582 32.514 31.823 0.183 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 Y N 1.639 121.993 120.300 0.090 0.000 2.702 10 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 10 Y C -0.273 175.590 175.900 -0.063 0.000 1.203 10 Y CA -1.178 57.026 58.100 0.175 0.000 1.072 10 Y CB 0.956 39.515 38.460 0.164 0.000 1.327 10 Y HN 0.532 nan 8.280 nan 0.000 0.456 11 S N 1.000 116.795 115.700 0.158 0.000 2.616 11 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 11 S C 0.768 175.409 174.600 0.068 0.000 1.234 11 S CA -0.518 57.686 58.200 0.007 0.000 1.028 11 S CB 2.056 65.398 63.200 0.237 0.000 0.988 11 S HN 1.002 nan 8.310 nan 0.000 0.522 12 R N 0.614 121.059 120.500 -0.092 0.000 2.092 12 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 12 R C 0.059 176.163 176.300 -0.327 0.000 1.119 12 R CA 1.066 57.017 56.100 -0.248 0.000 0.970 12 R CB -0.080 29.940 30.300 -0.466 0.000 0.864 12 R HN 0.775 nan 8.270 nan 0.000 0.440 13 H N -0.571 118.551 119.070 0.086 0.000 2.670 13 H HA 0.354 4.910 4.556 0.000 0.000 0.361 13 H C -2.397 173.001 175.328 0.117 0.000 1.169 13 H CA -2.869 53.225 56.048 0.077 0.000 1.198 13 H CB 1.331 31.114 29.762 0.036 0.000 1.700 13 H HN -0.024 nan 8.280 nan 0.000 0.542 14 P HA -0.004 nan 4.420 nan 0.000 0.262 14 P C -2.321 175.096 177.300 0.196 0.000 1.182 14 P CA -0.666 62.547 63.100 0.188 0.000 0.761 14 P CB -0.097 31.680 31.700 0.127 0.000 0.795 15 P HA 0.137 nan 4.420 nan 0.000 0.276 15 P C -0.761 176.623 177.300 0.139 0.000 1.230 15 P CA 0.235 63.485 63.100 0.250 0.000 0.776 15 P CB 0.978 32.966 31.700 0.480 0.000 0.888 16 E N 2.040 122.285 120.200 0.074 0.000 2.265 16 E HA 0.217 4.567 4.350 -0.000 0.000 0.262 16 E C -0.563 176.045 176.600 0.013 0.000 0.889 16 E CA -0.866 55.556 56.400 0.038 0.000 0.789 16 E CB 1.020 30.727 29.700 0.012 0.000 1.221 16 E HN 0.364 nan 8.360 nan 0.000 0.414 17 N N 1.337 120.058 118.700 0.034 0.000 2.357 17 N HA 0.009 4.749 4.740 -0.000 0.000 0.257 17 N C 1.107 176.615 175.510 -0.003 0.000 1.250 17 N CA 1.579 54.646 53.050 0.029 0.000 0.862 17 N CB 0.956 39.471 38.487 0.046 0.000 1.066 17 N HN 0.942 nan 8.380 nan 0.000 0.468 18 G N 1.152 109.939 108.800 -0.021 0.000 2.225 18 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 18 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 18 G C 0.226 175.092 174.900 -0.057 0.000 0.988 18 G CA 0.499 45.582 45.100 -0.030 0.000 0.625 18 G HN 0.657 nan 8.290 nan 0.000 0.527 19 K N 1.476 121.827 120.400 -0.081 0.000 2.213 19 K HA 0.559 4.879 4.320 -0.000 0.000 0.270 19 K C -2.460 174.047 176.600 -0.154 0.000 1.002 19 K CA -2.238 53.993 56.287 -0.093 0.000 0.868 19 K CB 1.490 33.947 32.500 -0.073 0.000 1.093 19 K HN -0.016 nan 8.250 nan 0.000 0.454 20 P HA -0.023 nan 4.420 nan 0.000 0.264 20 P C -0.920 176.288 177.300 -0.155 0.000 1.179 20 P CA 0.118 63.128 63.100 -0.150 0.000 0.763 20 P CB 0.517 32.172 31.700 -0.075 0.000 0.806 21 N N 1.581 120.160 118.700 -0.203 0.000 3.344 21 N HA 0.471 5.211 4.740 -0.000 0.000 0.296 21 N C -1.850 173.734 175.510 0.123 0.000 1.571 21 N CA -0.351 52.666 53.050 -0.055 0.000 0.844 21 N CB 1.250 39.596 38.487 -0.236 0.000 1.718 21 N HN 0.028 nan 8.380 nan 0.000 0.589 22 I N 2.123 122.826 120.570 0.223 0.000 2.499 22 I HA 0.376 4.545 4.170 -0.000 0.000 0.288 22 I C -0.782 175.316 176.117 -0.033 0.000 1.048 22 I CA -0.569 60.809 61.300 0.131 0.000 1.062 22 I CB 1.502 39.471 38.000 -0.052 0.000 1.238 22 I HN 0.423 nan 8.210 nan 0.000 0.426 23 L N 7.719 128.716 121.223 -0.376 0.000 2.282 23 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 23 L C -0.403 176.138 176.870 -0.547 0.000 1.033 23 L CA 0.044 54.363 54.840 -0.869 0.000 0.807 23 L CB 0.735 41.808 42.059 -1.643 0.000 1.209 23 L HN 0.438 nan 8.230 nan 0.000 0.423 24 N N 3.295 121.609 118.700 -0.645 0.000 2.417 24 N HA 0.417 5.157 4.740 -0.000 0.000 0.300 24 N C -1.390 173.820 175.510 -0.500 0.000 1.102 24 N CA -0.341 52.358 53.050 -0.584 0.000 0.886 24 N CB 1.957 39.878 38.487 -0.943 0.000 1.203 24 N HN 0.611 nan 8.380 nan 0.000 0.496 25 c N 3.380 121.852 118.600 -0.214 0.000 2.455 25 c HA 0.362 4.932 4.570 -0.000 0.000 0.321 25 c C -1.016 173.156 174.090 0.135 0.000 1.102 25 c CA -0.752 55.549 56.329 -0.046 0.000 1.413 25 c CB -1.485 40.989 42.510 -0.060 0.000 1.952 25 c HN 0.638 nan 8.230 nan 0.000 0.428 26 Y N 5.670 126.040 120.300 0.117 0.000 2.383 26 Y HA 0.635 5.186 4.550 0.000 0.000 0.344 26 Y C -0.448 175.563 175.900 0.184 0.000 0.986 26 Y CA -0.406 57.818 58.100 0.206 0.000 1.175 26 Y CB 1.069 39.742 38.460 0.356 0.000 1.152 26 Y HN 0.510 nan 8.280 nan 0.000 0.511 27 V N 6.712 126.626 119.914 0.001 0.000 2.448 27 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 27 V C -0.086 176.041 176.094 0.055 0.000 1.025 27 V CA -0.397 61.900 62.300 -0.005 0.000 0.859 27 V CB 1.430 33.249 31.823 -0.007 0.000 0.988 27 V HN 0.889 nan 8.190 nan 0.000 0.431 28 T N 0.775 115.342 114.554 0.021 0.000 2.804 28 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 28 T C -0.342 174.442 174.700 0.140 0.000 1.099 28 T CA -0.602 61.511 62.100 0.023 0.000 1.011 28 T CB 1.856 70.569 68.868 -0.259 0.000 1.291 28 T HN 0.487 nan 8.240 nan 0.000 0.523 29 Q N -0.691 119.122 119.800 0.022 0.000 2.461 29 Q HA -0.166 4.174 4.340 -0.000 0.000 0.273 29 Q C -0.382 175.684 176.000 0.112 0.000 1.163 29 Q CA 0.894 56.721 55.803 0.040 0.000 0.929 29 Q CB -2.889 25.875 28.738 0.045 0.000 1.334 29 Q HN 0.814 nan 8.270 nan 0.000 0.499 30 F N -1.758 118.229 119.950 0.061 0.000 2.483 30 F HA 0.884 5.411 4.527 -0.000 0.000 0.329 30 F C 0.225 176.166 175.800 0.235 0.000 1.064 30 F CA -1.166 56.819 58.000 -0.026 0.000 0.986 30 F CB 1.533 40.294 39.000 -0.400 0.000 1.218 30 F HN 0.040 nan 8.300 nan 0.000 0.484 31 H N 1.069 120.383 119.070 0.406 0.000 3.151 31 H HA 0.280 4.836 4.556 0.000 0.000 0.333 31 H C -3.099 172.527 175.328 0.498 0.000 1.093 31 H CA -1.482 54.836 56.048 0.450 0.000 1.342 31 H CB 2.912 32.853 29.762 0.299 0.000 1.983 31 H HN 0.505 nan 8.280 nan 0.000 0.503 32 P HA 0.073 nan 4.420 nan 0.000 0.271 32 P C -2.157 175.210 177.300 0.112 0.000 1.244 32 P CA -0.908 62.312 63.100 0.199 0.000 0.793 32 P CB 0.824 32.600 31.700 0.127 0.000 0.984 33 P HA -0.140 nan 4.420 nan 0.000 0.221 33 P C 0.802 178.068 177.300 -0.056 0.000 1.150 33 P CA 1.250 63.993 63.100 -0.595 0.000 0.800 33 P CB -0.327 30.554 31.700 -1.364 0.000 0.787 34 H N 1.038 120.056 119.070 -0.087 0.000 3.004 34 H HA 0.271 4.827 4.556 -0.000 0.000 0.316 34 H C -0.527 174.802 175.328 0.003 0.000 1.014 34 H CA 0.390 56.404 56.048 -0.057 0.000 1.454 34 H CB 0.019 29.730 29.762 -0.085 0.000 1.472 34 H HN 0.044 nan 8.280 nan 0.000 0.571 35 I N 4.411 124.594 120.570 -0.645 0.000 2.841 35 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 35 I C -1.345 174.471 176.117 -0.502 0.000 1.304 35 I CA -0.629 60.368 61.300 -0.505 0.000 1.019 35 I CB 2.389 40.067 38.000 -0.536 0.000 1.282 35 I HN 0.633 nan 8.210 nan 0.000 0.432 36 E N 7.058 127.049 120.200 -0.350 0.000 2.165 36 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 36 E C -1.336 175.159 176.600 -0.175 0.000 0.889 36 E CA -0.512 55.752 56.400 -0.226 0.000 0.756 36 E CB 2.438 32.049 29.700 -0.148 0.000 1.131 36 E HN 0.373 nan 8.360 nan 0.000 0.411 37 I N 2.735 123.215 120.570 -0.150 0.000 2.436 37 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 37 I C -0.293 175.764 176.117 -0.100 0.000 1.010 37 I CA -0.578 60.645 61.300 -0.128 0.000 1.098 37 I CB 1.631 39.556 38.000 -0.126 0.000 1.266 37 I HN 0.336 nan 8.210 nan 0.000 0.434 38 Q N 6.198 125.943 119.800 -0.092 0.000 2.413 38 Q HA 0.678 5.018 4.340 -0.000 0.000 0.276 38 Q C -1.265 174.684 176.000 -0.085 0.000 1.099 38 Q CA -0.948 54.807 55.803 -0.080 0.000 0.814 38 Q CB 3.553 32.251 28.738 -0.068 0.000 1.379 38 Q HN 0.539 nan 8.270 nan 0.000 0.436 39 M N 2.576 122.129 119.600 -0.078 0.000 2.383 39 M HA 0.536 5.016 4.480 -0.000 0.000 0.325 39 M C -1.162 175.106 176.300 -0.052 0.000 1.092 39 M CA -0.596 54.658 55.300 -0.077 0.000 0.961 39 M CB 1.547 34.094 32.600 -0.089 0.000 1.672 39 M HN 0.363 nan 8.290 nan 0.000 0.438 40 L N 2.263 123.455 121.223 -0.052 0.000 2.346 40 L HA 0.636 4.976 4.340 -0.000 0.000 0.274 40 L C -0.442 176.385 176.870 -0.071 0.000 1.007 40 L CA -0.799 54.009 54.840 -0.054 0.000 0.818 40 L CB 1.989 44.004 42.059 -0.073 0.000 1.284 40 L HN 0.621 nan 8.230 nan 0.000 0.424 41 K N 2.757 123.082 120.400 -0.124 0.000 2.483 41 K HA 0.291 4.611 4.320 -0.000 0.000 0.256 41 K C -0.478 176.000 176.600 -0.204 0.000 0.961 41 K CA -0.471 55.620 56.287 -0.326 0.000 0.873 41 K CB 0.661 33.000 32.500 -0.269 0.000 1.107 41 K HN 0.669 nan 8.250 nan 0.000 0.432 42 N N 3.190 121.774 118.700 -0.192 0.000 2.721 42 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 42 N C 0.546 176.046 175.510 -0.017 0.000 1.072 42 N CA 1.540 54.548 53.050 -0.069 0.000 0.710 42 N CB -1.242 37.202 38.487 -0.072 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.029 107.774 108.800 0.004 0.000 2.199 43 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 43 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 43 G C 0.005 174.901 174.900 -0.007 0.000 0.982 43 G CA 0.833 45.945 45.100 0.020 0.000 0.632 43 G HN 0.664 nan 8.290 nan 0.000 0.529 44 K N 1.193 121.578 120.400 -0.025 0.000 2.206 44 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 44 K C 0.455 177.037 176.600 -0.030 0.000 0.967 44 K CA -0.839 55.434 56.287 -0.024 0.000 0.844 44 K CB 0.575 33.062 32.500 -0.021 0.000 1.099 44 K HN 0.173 nan 8.250 nan 0.000 0.441 45 K N 3.514 123.899 120.400 -0.025 0.000 2.489 45 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 45 K C -0.088 176.500 176.600 -0.021 0.000 1.000 45 K CA 0.395 56.665 56.287 -0.027 0.000 1.012 45 K CB 0.346 32.830 32.500 -0.026 0.000 0.903 45 K HN 0.490 nan 8.250 nan 0.000 0.485 46 I N 5.517 126.074 120.570 -0.020 0.000 2.312 46 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 46 I C -1.470 174.636 176.117 -0.019 0.000 1.031 46 I CA -2.035 59.260 61.300 -0.007 0.000 1.293 46 I CB 1.207 39.211 38.000 0.007 0.000 1.403 46 I HN 0.468 nan 8.210 nan 0.000 0.484 47 P HA -0.165 nan 4.420 nan 0.000 0.213 47 P C 0.395 177.678 177.300 -0.029 0.000 1.170 47 P CA 1.071 64.160 63.100 -0.018 0.000 0.898 47 P CB 0.151 31.845 31.700 -0.010 0.000 0.787 48 K N 0.871 121.256 120.400 -0.025 0.000 2.171 48 K HA 0.254 4.574 4.320 -0.000 0.000 0.274 48 K C -1.309 175.247 176.600 -0.073 0.000 1.110 48 K CA -0.097 56.166 56.287 -0.040 0.000 0.952 48 K CB -0.229 32.258 32.500 -0.023 0.000 1.309 48 K HN -0.156 nan 8.250 nan 0.000 0.414 49 V N 4.530 124.384 119.914 -0.101 0.000 2.443 49 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 49 V C -0.382 175.590 176.094 -0.203 0.000 1.021 49 V CA -0.909 61.298 62.300 -0.156 0.000 0.848 49 V CB 1.627 33.376 31.823 -0.123 0.000 0.998 49 V HN 0.690 nan 8.190 nan 0.000 0.424 50 E N 4.808 124.789 120.200 -0.365 0.000 2.313 50 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 50 E C -0.787 175.650 176.600 -0.272 0.000 1.038 50 E CA -0.613 55.569 56.400 -0.364 0.000 0.863 50 E CB 1.211 30.572 29.700 -0.566 0.000 1.060 50 E HN 0.396 nan 8.360 nan 0.000 0.402 51 M N 1.889 121.418 119.600 -0.119 0.000 2.321 51 M HA 0.213 4.693 4.480 -0.000 0.000 0.315 51 M C -0.080 176.236 176.300 0.026 0.000 1.052 51 M CA -0.723 54.557 55.300 -0.034 0.000 0.936 51 M CB 1.505 34.088 32.600 -0.029 0.000 1.639 51 M HN 0.546 nan 8.290 nan 0.000 0.433 52 S N 1.698 117.446 115.700 0.079 0.000 2.634 52 S HA 0.358 4.828 4.470 -0.000 0.000 0.261 52 S C -0.239 174.401 174.600 0.066 0.000 1.271 52 S CA -0.534 57.721 58.200 0.092 0.000 0.985 52 S CB 0.642 63.920 63.200 0.130 0.000 0.968 52 S HN 0.601 nan 8.310 nan 0.000 0.568 53 D N 0.382 120.814 120.400 0.053 0.000 2.357 53 D HA 0.282 4.922 4.640 -0.000 0.000 0.242 53 D C -0.025 176.292 176.300 0.028 0.000 1.153 53 D CA 0.125 54.147 54.000 0.036 0.000 0.918 53 D CB 0.340 41.157 40.800 0.028 0.000 1.181 53 D HN 0.579 nan 8.370 nan 0.000 0.435 54 M N 0.984 120.601 119.600 0.028 0.000 2.314 54 M HA 0.379 4.859 4.480 -0.000 0.000 0.342 54 M C -0.922 175.354 176.300 -0.040 0.000 1.171 54 M CA 0.088 55.400 55.300 0.019 0.000 1.098 54 M CB 0.722 33.374 32.600 0.087 0.000 1.559 54 M HN 0.316 nan 8.290 nan 0.000 0.459 55 S N 2.644 118.180 115.700 -0.273 0.000 2.697 55 S HA 0.828 5.298 4.470 -0.000 0.000 0.289 55 S C -1.361 172.996 174.600 -0.405 0.000 1.149 55 S CA -0.668 57.287 58.200 -0.408 0.000 0.850 55 S CB 1.740 64.507 63.200 -0.722 0.000 1.151 55 S HN 0.652 nan 8.310 nan 0.000 0.491 56 F N -0.169 119.560 119.950 -0.369 0.000 2.599 56 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 56 F C -0.136 175.650 175.800 -0.024 0.000 1.076 56 F CA -0.943 56.840 58.000 -0.363 0.000 0.937 56 F CB 0.824 39.295 39.000 -0.881 0.000 1.282 56 F HN 0.587 nan 8.300 nan 0.000 0.460 57 S N 0.831 116.668 115.700 0.228 0.000 2.738 57 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 57 S C 0.689 175.256 174.600 -0.054 0.000 1.146 57 S CA -0.844 57.391 58.200 0.058 0.000 0.997 57 S CB 1.496 64.701 63.200 0.009 0.000 1.081 57 S HN 0.839 nan 8.310 nan 0.000 0.553 58 K N 0.505 120.795 120.400 -0.184 0.000 2.281 58 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 58 K C 0.662 176.947 176.600 -0.526 0.000 1.046 58 K CA 1.582 57.661 56.287 -0.347 0.000 0.938 58 K CB -0.405 31.940 32.500 -0.258 0.000 0.737 58 K HN 0.793 nan 8.250 nan 0.000 0.458 59 D N -2.094 118.119 120.400 -0.311 0.000 2.325 59 D HA -0.105 4.535 4.640 -0.000 0.000 0.225 59 D C 0.002 176.236 176.300 -0.111 0.000 1.096 59 D CA -0.097 53.748 54.000 -0.257 0.000 0.844 59 D CB -0.465 40.288 40.800 -0.079 0.000 0.925 59 D HN 0.340 nan 8.370 nan 0.000 0.513 60 W N -0.052 121.269 121.300 0.035 0.000 1.446 60 W HA -0.306 4.354 4.660 -0.000 0.000 0.238 60 W C 0.531 176.939 176.519 -0.184 0.000 0.976 60 W CA 0.475 57.762 57.345 -0.097 0.000 0.404 60 W CB -2.199 27.180 29.460 -0.136 0.000 1.980 60 W HN 0.195 nan 8.180 nan 0.000 1.274 61 S N 1.061 116.824 115.700 0.105 0.000 2.576 61 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 61 S C -0.225 174.247 174.600 -0.213 0.000 1.339 61 S CA -0.523 57.691 58.200 0.024 0.000 1.039 61 S CB 0.780 64.013 63.200 0.054 0.000 0.902 61 S HN 0.075 nan 8.310 nan 0.000 0.516 62 F N 1.425 121.159 119.950 -0.360 0.000 2.380 62 F HA 0.618 5.145 4.527 -0.000 0.000 0.321 62 F C 0.219 175.615 175.800 -0.674 0.000 1.103 62 F CA -0.623 57.039 58.000 -0.563 0.000 1.067 62 F CB 0.894 39.377 39.000 -0.862 0.000 1.265 62 F HN 0.780 nan 8.300 nan 0.000 0.517 63 Y N 0.105 120.293 120.300 -0.186 0.000 2.581 63 Y HA 0.813 5.363 4.550 -0.000 0.000 0.337 63 Y C -1.576 174.449 175.900 0.208 0.000 1.108 63 Y CA -1.683 56.412 58.100 -0.009 0.000 1.033 63 Y CB 1.528 39.956 38.460 -0.053 0.000 1.318 63 Y HN 0.655 nan 8.280 nan 0.000 0.459 64 I N 2.480 123.293 120.570 0.405 0.000 2.984 64 I HA 0.552 4.722 4.170 -0.000 0.000 0.303 64 I C -2.326 174.013 176.117 0.371 0.000 1.381 64 I CA -1.185 60.306 61.300 0.319 0.000 0.988 64 I CB 2.399 40.558 38.000 0.265 0.000 1.307 64 I HN 0.818 nan 8.210 nan 0.000 0.460 65 L N 6.126 127.540 121.223 0.317 0.000 2.349 65 L HA 0.883 5.223 4.340 -0.000 0.000 0.278 65 L C -0.791 176.181 176.870 0.170 0.000 0.996 65 L CA -0.047 54.975 54.840 0.304 0.000 0.825 65 L CB 1.390 43.620 42.059 0.285 0.000 1.243 65 L HN 0.634 nan 8.230 nan 0.000 0.412 66 A N 3.588 126.470 122.820 0.103 0.000 2.324 66 A HA 0.832 5.152 4.320 -0.000 0.000 0.330 66 A C -1.203 176.386 177.584 0.008 0.000 1.165 66 A CA -0.195 51.846 52.037 0.006 0.000 0.813 66 A CB 0.557 19.530 19.000 -0.044 0.000 1.197 66 A HN 1.039 nan 8.150 nan 0.000 0.484 67 H N -1.383 117.628 119.070 -0.098 0.000 3.017 67 H HA 0.851 5.407 4.556 -0.000 0.000 0.346 67 H C -0.901 174.351 175.328 -0.127 0.000 1.286 67 H CA -0.138 55.818 56.048 -0.152 0.000 1.120 67 H CB 1.595 31.271 29.762 -0.142 0.000 1.860 67 H HN 0.651 nan 8.280 nan 0.000 0.542 68 T N 0.437 114.974 114.554 -0.027 0.000 2.932 68 T HA 0.262 4.612 4.350 -0.000 0.000 0.318 68 T C -1.338 173.396 174.700 0.056 0.000 1.265 68 T CA -0.821 61.255 62.100 -0.040 0.000 1.036 68 T CB 1.407 70.216 68.868 -0.099 0.000 1.209 68 T HN 0.737 nan 8.240 nan 0.000 0.484 69 E N 2.419 122.680 120.200 0.101 0.000 2.338 69 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 69 E C -0.708 176.019 176.600 0.212 0.000 1.029 69 E CA -0.250 56.237 56.400 0.145 0.000 0.872 69 E CB 0.647 30.405 29.700 0.097 0.000 1.015 69 E HN 0.450 nan 8.360 nan 0.000 0.417 70 F N -1.303 118.579 119.950 -0.113 0.000 2.713 70 F HA 0.453 4.980 4.527 0.001 0.000 0.311 70 F C -1.305 174.427 175.800 -0.114 0.000 1.141 70 F CA -1.179 56.741 58.000 -0.134 0.000 0.939 70 F CB 1.283 40.069 39.000 -0.356 0.000 1.325 70 F HN 0.075 nan 8.300 nan 0.000 0.453 71 T N 4.258 118.587 114.554 -0.374 0.000 2.991 71 T HA 0.416 4.766 4.350 -0.000 0.000 0.347 71 T C -2.834 171.659 174.700 -0.346 0.000 1.122 71 T CA -1.092 60.746 62.100 -0.436 0.000 1.062 71 T CB 1.072 69.850 68.868 -0.149 0.000 1.043 71 T HN 0.504 nan 8.240 nan 0.000 0.491 72 P HA 0.178 nan 4.420 nan 0.000 0.267 72 P C -0.138 177.227 177.300 0.109 0.000 1.200 72 P CA -0.015 63.062 63.100 -0.038 0.000 0.772 72 P CB 0.678 32.420 31.700 0.070 0.000 0.855 73 T N -2.053 112.648 114.554 0.245 0.000 2.888 73 T HA 0.273 4.623 4.350 -0.000 0.000 0.288 73 T C 0.950 175.761 174.700 0.185 0.000 1.063 73 T CA -0.517 61.684 62.100 0.168 0.000 1.010 73 T CB 1.691 70.648 68.868 0.148 0.000 1.214 73 T HN 0.230 nan 8.240 nan 0.000 0.533 74 E N 0.373 120.644 120.200 0.119 0.000 2.204 74 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 74 E C 1.824 178.483 176.600 0.100 0.000 0.989 74 E CA 2.105 58.563 56.400 0.096 0.000 0.824 74 E CB -0.433 29.303 29.700 0.059 0.000 0.756 74 E HN 0.862 nan 8.360 nan 0.000 0.477 75 T N -2.930 111.689 114.554 0.108 0.000 3.010 75 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 75 T C 0.174 174.942 174.700 0.114 0.000 1.020 75 T CA -0.483 61.672 62.100 0.092 0.000 0.938 75 T CB 0.070 68.973 68.868 0.059 0.000 1.049 75 T HN -0.156 nan 8.240 nan 0.000 0.522 76 D N 2.990 123.494 120.400 0.172 0.000 2.389 76 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 76 D C -0.297 176.126 176.300 0.206 0.000 1.128 76 D CA 0.473 54.561 54.000 0.147 0.000 0.884 76 D CB 1.485 42.413 40.800 0.214 0.000 1.194 76 D HN 0.182 nan 8.370 nan 0.000 0.441 77 T N 2.441 117.021 114.554 0.044 0.000 2.824 77 T HA 0.406 4.756 4.350 -0.000 0.000 0.280 77 T C -0.498 174.198 174.700 -0.007 0.000 0.995 77 T CA -0.410 61.787 62.100 0.162 0.000 1.009 77 T CB 0.515 69.476 68.868 0.155 0.000 0.955 77 T HN 0.128 nan 8.240 nan 0.000 0.452 78 Y N 0.750 121.249 120.300 0.332 0.000 2.524 78 Y HA 0.734 5.284 4.550 -0.000 0.000 0.344 78 Y C 0.207 176.182 175.900 0.125 0.000 1.012 78 Y CA -0.920 57.282 58.100 0.171 0.000 1.068 78 Y CB 2.022 40.500 38.460 0.029 0.000 1.249 78 Y HN 0.857 nan 8.280 nan 0.000 0.468 79 A N 0.462 123.324 122.820 0.070 0.000 2.610 79 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 79 A C -1.914 175.582 177.584 -0.148 0.000 1.086 79 A CA -0.743 51.189 52.037 -0.175 0.000 0.677 79 A CB 1.171 19.767 19.000 -0.673 0.000 1.278 79 A HN 0.833 nan 8.150 nan 0.000 0.414 80 c N 0.807 119.306 118.600 -0.168 0.000 2.408 80 c HA 0.849 5.419 4.570 -0.000 0.000 0.321 80 c C -0.132 173.876 174.090 -0.137 0.000 1.245 80 c CA -0.435 55.819 56.329 -0.124 0.000 1.523 80 c CB 0.511 42.971 42.510 -0.083 0.000 2.178 80 c HN 0.899 nan 8.230 nan 0.000 0.488 81 R N 4.582 125.011 120.500 -0.118 0.000 2.437 81 R HA 0.785 5.125 4.340 -0.000 0.000 0.310 81 R C -1.708 174.537 176.300 -0.092 0.000 0.955 81 R CA -0.358 55.681 56.100 -0.102 0.000 0.851 81 R CB 1.571 31.816 30.300 -0.092 0.000 1.161 81 R HN 0.646 nan 8.270 nan 0.000 0.446 82 V N 4.785 124.649 119.914 -0.084 0.000 2.540 82 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 82 V C -0.588 175.464 176.094 -0.070 0.000 1.035 82 V CA -0.868 61.371 62.300 -0.102 0.000 0.873 82 V CB 1.891 33.637 31.823 -0.128 0.000 0.992 82 V HN 0.719 nan 8.190 nan 0.000 0.428 83 K N 4.393 124.747 120.400 -0.076 0.000 2.307 83 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 83 K C -0.965 175.625 176.600 -0.017 0.000 0.973 83 K CA -0.661 55.603 56.287 -0.038 0.000 0.846 83 K CB 1.691 34.166 32.500 -0.040 0.000 1.100 83 K HN 0.788 nan 8.250 nan 0.000 0.438 84 H N 2.035 121.052 119.070 -0.087 0.000 2.974 84 H HA 0.061 4.617 4.556 -0.000 0.000 0.366 84 H C -0.412 174.917 175.328 0.001 0.000 1.155 84 H CA -0.450 55.553 56.048 -0.075 0.000 1.186 84 H CB 1.824 31.514 29.762 -0.120 0.000 1.799 84 H HN 0.598 nan 8.280 nan 0.000 0.541 85 D N 1.646 121.715 120.400 -0.552 0.000 2.239 85 D HA -0.223 4.417 4.640 -0.000 0.000 0.202 85 D C 1.906 178.138 176.300 -0.114 0.000 0.993 85 D CA 1.906 55.730 54.000 -0.294 0.000 0.874 85 D CB 0.064 40.680 40.800 -0.307 0.000 0.922 85 D HN 0.514 nan 8.370 nan 0.000 0.464 86 S N -0.881 114.832 115.700 0.021 0.000 2.481 86 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 86 S C 0.781 175.466 174.600 0.142 0.000 0.996 86 S CA 0.166 58.490 58.200 0.207 0.000 0.942 86 S CB -0.261 63.194 63.200 0.426 0.000 0.768 86 S HN 0.145 nan 8.310 nan 0.000 0.520 87 M N 0.459 120.128 119.600 0.115 0.000 2.383 87 M HA 0.610 5.090 4.480 -0.000 0.000 0.325 87 M C 1.081 177.406 176.300 0.041 0.000 1.092 87 M CA -0.354 54.991 55.300 0.075 0.000 0.961 87 M CB 2.008 34.653 32.600 0.076 0.000 1.672 87 M HN 0.080 nan 8.290 nan 0.000 0.438 88 A N 1.764 124.603 122.820 0.033 0.000 1.933 88 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 88 A C 0.373 177.967 177.584 0.017 0.000 1.175 88 A CA 1.588 53.638 52.037 0.021 0.000 0.628 88 A CB -0.385 18.627 19.000 0.021 0.000 0.814 88 A HN 0.839 nan 8.150 nan 0.000 0.444 89 E N -1.789 118.424 120.200 0.021 0.000 2.393 89 E HA 0.606 4.956 4.350 -0.000 0.000 0.273 89 E C -3.139 173.470 176.600 0.016 0.000 0.918 89 E CA -2.915 53.495 56.400 0.016 0.000 0.773 89 E CB -0.272 29.439 29.700 0.017 0.000 1.275 89 E HN -0.103 nan 8.360 nan 0.000 0.451 90 P HA 0.104 nan 4.420 nan 0.000 0.266 90 P C -0.915 176.386 177.300 0.001 0.000 1.195 90 P CA -0.236 62.863 63.100 -0.002 0.000 0.768 90 P CB 0.412 32.104 31.700 -0.013 0.000 0.838 91 K N 2.048 122.444 120.400 -0.006 0.000 2.185 91 K HA 0.440 4.760 4.320 -0.000 0.000 0.269 91 K C -0.863 175.722 176.600 -0.025 0.000 0.987 91 K CA -0.159 56.127 56.287 -0.001 0.000 0.865 91 K CB 0.324 32.827 32.500 0.005 0.000 1.090 91 K HN 0.289 nan 8.250 nan 0.000 0.450 92 T N 3.410 117.953 114.554 -0.019 0.000 2.779 92 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 92 T C -1.004 173.649 174.700 -0.078 0.000 0.987 92 T CA -0.679 61.367 62.100 -0.091 0.000 0.966 92 T CB 1.154 69.955 68.868 -0.112 0.000 0.933 92 T HN 0.282 nan 8.240 nan 0.000 0.442 93 V N 4.113 123.945 119.914 -0.136 0.000 2.444 93 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 93 V C -1.033 174.993 176.094 -0.113 0.000 1.022 93 V CA -1.015 61.267 62.300 -0.030 0.000 0.850 93 V CB 0.979 32.823 31.823 0.035 0.000 0.992 93 V HN 0.808 nan 8.190 nan 0.000 0.426 94 Y N 2.329 122.694 120.300 0.109 0.000 2.301 94 Y HA 0.317 4.867 4.550 -0.000 0.000 0.325 94 Y C 0.075 176.108 175.900 0.223 0.000 1.203 94 Y CA -0.090 58.101 58.100 0.151 0.000 1.255 94 Y CB 0.952 39.477 38.460 0.108 0.000 1.232 94 Y HN 0.749 nan 8.280 nan 0.000 0.501 95 W N 5.068 126.489 121.300 0.202 0.000 2.303 95 W HA 0.173 4.833 4.660 0.000 0.000 0.318 95 W C -0.710 175.914 176.519 0.176 0.000 1.362 95 W CA -0.737 56.699 57.345 0.152 0.000 1.234 95 W CB 0.391 29.918 29.460 0.112 0.000 1.248 95 W HN 0.392 nan 8.180 nan 0.000 0.546 96 D N 5.558 125.793 120.400 -0.275 0.000 2.440 96 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 96 D C 0.974 176.830 176.300 -0.741 0.000 1.084 96 D CA -0.392 53.370 54.000 -0.396 0.000 0.843 96 D CB 1.049 41.778 40.800 -0.119 0.000 1.097 96 D HN 0.577 nan 8.370 nan 0.000 0.531 97 R N 1.943 121.846 120.500 -0.995 0.000 2.249 97 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 97 R C 0.317 176.465 176.300 -0.253 0.000 1.121 97 R CA 0.930 56.551 56.100 -0.798 0.000 0.997 97 R CB 0.260 30.188 30.300 -0.620 0.000 0.867 97 R HN 0.367 nan 8.270 nan 0.000 0.465 98 D N -0.458 119.826 120.400 -0.193 0.000 2.349 98 D HA 0.127 4.767 4.640 -0.000 0.000 0.214 98 D C 0.580 176.865 176.300 -0.025 0.000 1.063 98 D CA 0.627 54.583 54.000 -0.073 0.000 0.847 98 D CB 0.396 41.157 40.800 -0.065 0.000 0.933 98 D HN 0.191 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.593 119.600 -0.011 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411