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 1ynn_1_K DATA FIRST_RESID 1 DATA SEQUENCE MAEPGIDKLF GMVDSKYRLT VVVAKRAQQL LRHRFKNTVL EPEERPKMRT DATA SEQUENCE LEGLYDDPNA VTWAMKELLT GRLFFGENLV PEDRLQKEME RLYPT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 A N 1.676 124.489 122.820 -0.013 0.000 1.952 2 A HA 0.092 4.412 4.320 0.000 0.000 0.206 2 A C 0.840 178.412 177.584 -0.019 0.000 1.213 2 A CA 1.457 53.486 52.037 -0.014 0.000 0.690 2 A CB -0.285 18.706 19.000 -0.015 0.000 0.854 2 A HN 0.665 nan 8.150 nan 0.000 0.485 3 E N -0.062 120.118 120.200 -0.033 0.000 2.207 3 E HA 0.422 4.772 4.350 0.000 0.000 0.270 3 E C -2.609 173.962 176.600 -0.048 0.000 0.927 3 E CA -2.303 54.073 56.400 -0.040 0.000 0.799 3 E CB 0.485 30.149 29.700 -0.059 0.000 1.172 3 E HN 0.129 nan 8.360 nan 0.000 0.404 4 P HA -0.037 nan 4.420 nan 0.000 0.247 4 P C 0.284 177.548 177.300 -0.059 0.000 1.141 4 P CA 0.752 63.825 63.100 -0.045 0.000 0.858 4 P CB -0.375 31.300 31.700 -0.042 0.000 0.804 5 G N 4.538 113.304 108.800 -0.056 0.000 2.357 5 G HA2 -0.281 3.679 3.960 0.000 0.000 0.282 5 G HA3 -0.281 3.679 3.960 0.000 0.000 0.282 5 G C 0.836 175.679 174.900 -0.096 0.000 0.910 5 G CA -0.217 44.846 45.100 -0.061 0.000 1.267 5 G HN 0.584 nan 8.290 nan 0.000 0.476 6 I N -0.348 120.142 120.570 -0.134 0.000 2.617 6 I HA -0.024 4.146 4.170 0.000 0.000 0.256 6 I C 1.905 177.824 176.117 -0.331 0.000 1.167 6 I CA 1.847 62.995 61.300 -0.254 0.000 1.469 6 I CB -0.264 37.578 38.000 -0.264 0.000 1.098 6 I HN 0.397 nan 8.210 nan 0.000 0.436 7 D N 0.738 121.040 120.400 -0.163 0.000 2.144 7 D HA -0.159 4.481 4.640 0.000 0.000 0.200 7 D C 2.036 178.325 176.300 -0.018 0.000 0.978 7 D CA 1.036 55.000 54.000 -0.060 0.000 0.833 7 D CB 0.128 40.931 40.800 0.005 0.000 0.961 7 D HN 0.258 nan 8.370 nan 0.000 0.470 8 K N 0.028 120.407 120.400 -0.034 0.000 2.283 8 K HA -0.040 4.280 4.320 0.000 0.000 0.202 8 K C 1.829 178.433 176.600 0.006 0.000 1.048 8 K CA 0.468 56.754 56.287 -0.002 0.000 0.948 8 K CB 0.092 32.587 32.500 -0.007 0.000 0.742 8 K HN 0.232 nan 8.250 nan 0.000 0.458 9 L N -0.414 120.773 121.223 -0.059 0.000 2.068 9 L HA -0.048 4.292 4.340 0.000 0.000 0.204 9 L C 2.137 179.039 176.870 0.053 0.000 1.076 9 L CA 1.087 55.898 54.840 -0.049 0.000 0.753 9 L CB -0.357 41.605 42.059 -0.162 0.000 0.910 9 L HN 0.111 nan 8.230 nan 0.000 0.439 10 F N 0.197 120.143 119.950 -0.007 0.000 2.192 10 F HA -0.224 4.303 4.527 0.000 0.000 0.301 10 F C 2.403 178.202 175.800 -0.002 0.000 1.079 10 F CA 0.585 58.571 58.000 -0.022 0.000 1.303 10 F CB -0.446 38.534 39.000 -0.034 0.000 1.024 10 F HN 0.169 nan 8.300 nan 0.000 0.494 11 G N 0.011 108.936 108.800 0.208 0.000 2.422 11 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 11 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 11 G C 1.574 176.552 174.900 0.131 0.000 1.140 11 G CA 0.529 45.709 45.100 0.134 0.000 0.775 11 G HN 0.213 nan 8.290 nan 0.000 0.545 12 M N 0.569 120.262 119.600 0.156 0.000 2.159 12 M HA 0.027 4.507 4.480 0.000 0.000 0.263 12 M C 1.310 177.764 176.300 0.257 0.000 1.063 12 M CA 0.700 56.128 55.300 0.213 0.000 1.110 12 M CB -0.735 32.029 32.600 0.274 0.000 1.374 12 M HN 0.150 nan 8.290 nan 0.000 0.411 13 V N -1.087 118.936 119.914 0.182 0.000 2.973 13 V HA 0.196 4.316 4.120 0.000 0.000 0.314 13 V C 0.833 176.978 176.094 0.086 0.000 1.066 13 V CA -0.735 61.643 62.300 0.131 0.000 1.021 13 V CB 1.076 32.902 31.823 0.004 0.000 1.076 13 V HN 0.308 nan 8.190 nan 0.000 0.462 14 D N 0.983 121.427 120.400 0.074 0.000 2.183 14 D HA -0.018 4.622 4.640 0.000 0.000 0.205 14 D C 0.984 177.280 176.300 -0.007 0.000 0.962 14 D CA 1.128 55.152 54.000 0.040 0.000 0.849 14 D CB 0.420 41.252 40.800 0.054 0.000 0.978 14 D HN 0.622 nan 8.370 nan 0.000 0.488 15 S N -0.535 115.153 115.700 -0.020 0.000 2.647 15 S HA 0.259 4.729 4.470 0.000 0.000 0.300 15 S C 0.628 175.139 174.600 -0.148 0.000 1.129 15 S CA -0.791 57.364 58.200 -0.075 0.000 1.029 15 S CB 1.946 65.148 63.200 0.003 0.000 1.007 15 S HN 0.064 nan 8.310 nan 0.000 0.484 16 K N 2.852 123.048 120.400 -0.340 0.000 2.163 16 K HA -0.296 4.024 4.320 0.000 0.000 0.222 16 K C 0.865 177.305 176.600 -0.267 0.000 0.990 16 K CA 2.739 58.729 56.287 -0.494 0.000 0.959 16 K CB -0.595 31.366 32.500 -0.898 0.000 0.882 16 K HN 0.838 nan 8.250 nan 0.000 0.472 17 Y N 0.021 120.301 120.300 -0.033 0.000 2.333 17 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 17 Y C 2.488 178.374 175.900 -0.024 0.000 1.144 17 Y CA 1.496 59.588 58.100 -0.012 0.000 1.228 17 Y CB -0.488 37.961 38.460 -0.019 0.000 0.985 17 Y HN 0.202 nan 8.280 nan 0.000 0.542 18 R N 0.511 121.049 120.500 0.065 0.000 2.082 18 R HA -0.217 4.123 4.340 0.000 0.000 0.234 18 R C 2.187 178.426 176.300 -0.103 0.000 1.136 18 R CA 1.745 57.823 56.100 -0.036 0.000 0.935 18 R CB -0.796 29.457 30.300 -0.078 0.000 0.842 18 R HN 0.355 nan 8.270 nan 0.000 0.430 19 L N 0.588 121.765 121.223 -0.077 0.000 2.021 19 L HA -0.254 4.086 4.340 0.000 0.000 0.215 19 L C 2.047 178.908 176.870 -0.015 0.000 1.074 19 L CA 2.490 57.294 54.840 -0.060 0.000 0.760 19 L CB -0.695 41.412 42.059 0.079 0.000 0.889 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 T N -1.639 112.948 114.554 0.055 0.000 2.684 20 T HA -0.195 4.155 4.350 0.000 0.000 0.267 20 T C 1.914 176.636 174.700 0.036 0.000 1.036 20 T CA 1.631 63.775 62.100 0.073 0.000 1.148 20 T CB -0.542 68.415 68.868 0.147 0.000 0.863 20 T HN 0.216 nan 8.240 nan 0.000 0.436 21 V N 0.891 120.820 119.914 0.024 0.000 2.427 21 V HA -0.117 4.003 4.120 0.000 0.000 0.248 21 V C 2.596 178.679 176.094 -0.019 0.000 1.051 21 V CA 1.116 63.420 62.300 0.007 0.000 1.048 21 V CB -0.444 31.385 31.823 0.009 0.000 0.666 21 V HN 0.311 nan 8.190 nan 0.000 0.456 22 V N -0.533 119.339 119.914 -0.070 0.000 2.255 22 V HA -0.190 3.930 4.120 0.000 0.000 0.243 22 V C 2.408 178.486 176.094 -0.026 0.000 1.038 22 V CA 1.867 64.120 62.300 -0.079 0.000 1.008 22 V CB -0.342 31.337 31.823 -0.239 0.000 0.645 22 V HN 0.373 nan 8.190 nan 0.000 0.449 23 V N 0.538 120.435 119.914 -0.028 0.000 2.439 23 V HA -0.354 3.766 4.120 0.000 0.000 0.253 23 V C 2.619 178.722 176.094 0.016 0.000 1.074 23 V CA 2.201 64.504 62.300 0.005 0.000 1.076 23 V CB -1.289 30.539 31.823 0.007 0.000 0.664 23 V HN 0.579 nan 8.190 nan 0.000 0.461 24 A N -0.155 122.671 122.820 0.011 0.000 1.832 24 A HA -0.228 4.092 4.320 0.000 0.000 0.214 24 A C 2.290 179.878 177.584 0.007 0.000 1.200 24 A CA 1.999 54.043 52.037 0.012 0.000 0.610 24 A CB -0.489 18.518 19.000 0.013 0.000 0.842 24 A HN 0.521 nan 8.150 nan 0.000 0.444 25 K N -1.025 119.381 120.400 0.010 0.000 2.147 25 K HA -0.154 4.166 4.320 0.000 0.000 0.205 25 K C 2.310 178.918 176.600 0.014 0.000 1.049 25 K CA 1.504 57.799 56.287 0.013 0.000 0.936 25 K CB -0.116 32.397 32.500 0.022 0.000 0.722 25 K HN 0.300 nan 8.250 nan 0.000 0.446 26 R N 1.224 121.736 120.500 0.020 0.000 2.075 26 R HA -0.028 4.312 4.340 0.000 0.000 0.232 26 R C 1.937 178.236 176.300 -0.002 0.000 1.126 26 R CA 1.642 57.756 56.100 0.023 0.000 0.963 26 R CB -0.614 29.713 30.300 0.045 0.000 0.858 26 R HN 0.183 nan 8.270 nan 0.000 0.435 27 A N -0.032 122.786 122.820 -0.003 0.000 1.969 27 A HA -0.173 4.147 4.320 0.000 0.000 0.218 27 A C 2.110 179.647 177.584 -0.080 0.000 1.169 27 A CA 1.435 53.448 52.037 -0.040 0.000 0.635 27 A CB -0.498 18.498 19.000 -0.007 0.000 0.810 27 A HN 0.519 nan 8.150 nan 0.000 0.445 28 Q N -0.356 119.418 119.800 -0.042 0.000 2.084 28 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 28 Q C 2.395 178.372 176.000 -0.038 0.000 0.978 28 Q CA 1.938 57.717 55.803 -0.040 0.000 0.844 28 Q CB -0.138 28.591 28.738 -0.014 0.000 0.898 28 Q HN 0.937 nan 8.270 nan 0.000 0.426 29 Q N -0.610 119.180 119.800 -0.016 0.000 2.187 29 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 29 Q C 1.979 177.975 176.000 -0.007 0.000 0.957 29 Q CA 0.687 56.508 55.803 0.031 0.000 0.857 29 Q CB -0.217 28.537 28.738 0.027 0.000 0.929 29 Q HN 0.269 nan 8.270 nan 0.000 0.453 30 L N 0.507 121.659 121.223 -0.118 0.000 2.083 30 L HA -0.160 4.180 4.340 0.000 0.000 0.209 30 L C 2.133 178.702 176.870 -0.503 0.000 1.083 30 L CA 1.014 55.676 54.840 -0.296 0.000 0.752 30 L CB -0.412 41.448 42.059 -0.332 0.000 0.899 30 L HN 0.212 nan 8.230 nan 0.000 0.433 31 L N -0.584 120.413 121.223 -0.377 0.000 2.027 31 L HA -0.193 4.147 4.340 0.000 0.000 0.206 31 L C 2.718 179.440 176.870 -0.247 0.000 1.074 31 L CA 1.686 56.310 54.840 -0.360 0.000 0.745 31 L CB -0.914 41.022 42.059 -0.204 0.000 0.898 31 L HN 0.252 nan 8.230 nan 0.000 0.433 32 R N -0.860 119.535 120.500 -0.175 0.000 2.082 32 R HA -0.148 4.192 4.340 0.000 0.000 0.234 32 R C 0.794 176.914 176.300 -0.300 0.000 1.136 32 R CA 1.301 57.263 56.100 -0.230 0.000 0.935 32 R CB -0.256 29.890 30.300 -0.257 0.000 0.842 32 R HN 0.436 nan 8.270 nan 0.000 0.430 33 H N 2.184 121.193 119.070 -0.101 0.000 2.855 33 H HA 0.073 4.629 4.556 0.000 0.000 0.238 33 H C -0.300 174.986 175.328 -0.070 0.000 1.847 33 H CA -0.065 55.950 56.048 -0.055 0.000 1.368 33 H CB -0.298 29.445 29.762 -0.031 0.000 1.758 33 H HN 0.298 nan 8.280 nan 0.000 0.546 34 R N 0.255 120.751 120.500 -0.006 0.000 1.291 34 R HA -0.256 4.084 4.340 0.000 0.000 0.170 34 R C -0.490 175.894 176.300 0.140 0.000 0.455 34 R CA 0.380 56.512 56.100 0.053 0.000 0.296 34 R CB -2.293 28.032 30.300 0.041 0.000 1.675 34 R HN 0.429 nan 8.270 nan 0.000 0.581 35 F N -1.900 117.973 119.950 -0.129 0.000 3.033 35 F HA -0.340 4.187 4.527 0.000 0.000 0.313 35 F C 1.221 177.003 175.800 -0.030 0.000 0.733 35 F CA 2.035 59.925 58.000 -0.184 0.000 0.978 35 F CB -0.758 37.989 39.000 -0.423 0.000 1.392 35 F HN 0.421 nan 8.300 nan 0.000 0.350 36 K N 0.258 120.740 120.400 0.136 0.000 2.668 36 K HA -0.003 4.317 4.320 0.000 0.000 0.204 36 K C 1.361 178.022 176.600 0.102 0.000 1.016 36 K CA 0.330 56.692 56.287 0.124 0.000 1.131 36 K CB -0.251 32.321 32.500 0.120 0.000 0.891 36 K HN 0.370 nan 8.250 nan 0.000 0.499 37 N N 0.378 119.135 118.700 0.095 0.000 2.397 37 N HA -0.019 4.721 4.740 0.000 0.000 0.190 37 N C -0.389 175.175 175.510 0.089 0.000 1.099 37 N CA 0.238 53.317 53.050 0.049 0.000 0.876 37 N CB 0.478 38.964 38.487 -0.002 0.000 1.143 37 N HN 0.007 nan 8.380 nan 0.000 0.468 38 T N 0.532 115.200 114.554 0.189 0.000 2.860 38 T HA -0.032 4.318 4.350 0.000 0.000 0.295 38 T C 1.433 176.204 174.700 0.117 0.000 1.041 38 T CA 0.300 62.545 62.100 0.243 0.000 1.132 38 T CB 0.947 70.049 68.868 0.390 0.000 1.072 38 T HN -0.083 nan 8.240 nan 0.000 0.504 39 V N 2.160 122.121 119.914 0.078 0.000 3.578 39 V HA 0.142 4.262 4.120 0.000 0.000 0.290 39 V C 1.440 177.533 176.094 -0.002 0.000 1.376 39 V CA 0.294 62.602 62.300 0.013 0.000 1.083 39 V CB -0.798 31.004 31.823 -0.035 0.000 0.911 39 V HN 0.875 nan 8.190 nan 0.000 0.433 40 L N -3.232 117.994 121.223 0.004 0.000 2.749 40 L HA 0.511 4.851 4.340 0.000 0.000 0.242 40 L C 1.626 178.468 176.870 -0.046 0.000 1.103 40 L CA 0.612 55.425 54.840 -0.046 0.000 0.906 40 L CB -0.085 41.912 42.059 -0.103 0.000 1.228 40 L HN 0.140 nan 8.230 nan 0.000 0.517 41 E N 1.241 121.444 120.200 0.005 0.000 2.786 41 E HA -0.330 4.020 4.350 0.000 0.000 0.237 41 E C -0.881 175.714 176.600 -0.007 0.000 0.950 41 E CA 3.509 59.930 56.400 0.035 0.000 1.380 41 E CB -1.571 28.174 29.700 0.074 0.000 1.351 41 E HN 0.416 nan 8.360 nan 0.000 0.484 42 P HA -0.221 nan 4.420 nan 0.000 0.236 42 P C 0.291 177.579 177.300 -0.020 0.000 0.829 42 P CA 2.202 65.298 63.100 -0.007 0.000 1.112 42 P CB -0.087 31.606 31.700 -0.013 0.000 0.704 43 E N -1.932 118.248 120.200 -0.033 0.000 2.603 43 E HA 0.079 4.429 4.350 0.000 0.000 0.211 43 E C 1.459 178.020 176.600 -0.066 0.000 0.995 43 E CA 0.006 56.382 56.400 -0.039 0.000 0.990 43 E CB 0.015 29.699 29.700 -0.027 0.000 1.036 43 E HN 0.381 nan 8.360 nan 0.000 0.475 44 E N 0.871 121.018 120.200 -0.089 0.000 2.318 44 E HA 0.013 4.363 4.350 0.000 0.000 0.193 44 E C 0.100 176.573 176.600 -0.213 0.000 0.998 44 E CA -0.115 56.210 56.400 -0.125 0.000 0.859 44 E CB 0.194 29.826 29.700 -0.114 0.000 0.812 44 E HN 0.209 nan 8.360 nan 0.000 0.492 45 R N 2.803 123.152 120.500 -0.251 0.000 2.523 45 R HA 0.024 4.364 4.340 0.000 0.000 0.281 45 R C -2.362 173.713 176.300 -0.375 0.000 0.969 45 R CA -0.834 54.996 56.100 -0.449 0.000 1.093 45 R CB -0.818 29.319 30.300 -0.273 0.000 0.917 45 R HN -0.152 nan 8.270 nan 0.000 0.408 46 P HA 0.165 nan 4.420 nan 0.000 0.275 46 P C -0.950 176.312 177.300 -0.062 0.000 1.228 46 P CA -0.192 62.741 63.100 -0.278 0.000 0.786 46 P CB 1.054 32.547 31.700 -0.345 0.000 0.927 47 K N 1.687 122.079 120.400 -0.012 0.000 2.466 47 K HA 0.595 4.915 4.320 0.000 0.000 0.260 47 K C -0.087 176.538 176.600 0.041 0.000 1.011 47 K CA -0.935 55.375 56.287 0.038 0.000 0.871 47 K CB 2.140 34.652 32.500 0.019 0.000 1.404 47 K HN 0.440 nan 8.250 nan 0.000 0.450 48 M N 0.845 120.476 119.600 0.051 0.000 2.849 48 M HA 0.473 4.953 4.480 0.000 0.000 0.299 48 M C -0.558 175.734 176.300 -0.012 0.000 1.223 48 M CA -0.934 54.385 55.300 0.032 0.000 0.856 48 M CB 2.234 34.870 32.600 0.059 0.000 1.680 48 M HN 0.607 nan 8.290 nan 0.000 0.506 49 R N 0.191 120.674 120.500 -0.028 0.000 2.564 49 R HA 0.646 4.986 4.340 0.000 0.000 0.284 49 R C -1.345 174.914 176.300 -0.068 0.000 1.031 49 R CA -0.408 55.654 56.100 -0.064 0.000 0.904 49 R CB 1.669 31.940 30.300 -0.048 0.000 1.199 49 R HN 0.801 nan 8.270 nan 0.000 0.443 50 T N -0.282 114.206 114.554 -0.110 0.000 2.572 50 T HA 0.443 4.793 4.350 0.000 0.000 0.244 50 T C 1.441 176.091 174.700 -0.083 0.000 0.860 50 T CA -0.245 61.800 62.100 -0.092 0.000 1.125 50 T CB -0.088 68.707 68.868 -0.121 0.000 1.491 50 T HN 0.449 nan 8.240 nan 0.000 0.532 51 L N -0.260 120.920 121.223 -0.071 0.000 2.554 51 L HA 0.359 4.699 4.340 0.000 0.000 0.226 51 L C 1.999 178.819 176.870 -0.084 0.000 1.137 51 L CA 1.076 55.881 54.840 -0.058 0.000 0.863 51 L CB -1.440 40.600 42.059 -0.031 0.000 0.985 51 L HN 0.668 nan 8.230 nan 0.000 0.451 52 E N -0.153 119.956 120.200 -0.151 0.000 2.406 52 E HA 0.549 4.899 4.350 0.000 0.000 0.200 52 E C 1.025 177.462 176.600 -0.272 0.000 1.034 52 E CA 0.723 56.992 56.400 -0.218 0.000 1.057 52 E CB 0.293 29.800 29.700 -0.321 0.000 1.751 52 E HN 0.807 nan 8.360 nan 0.000 0.525 53 G N -1.075 107.458 108.800 -0.444 0.000 2.335 53 G HA2 0.362 4.322 3.960 0.000 0.000 0.592 53 G HA3 0.362 4.322 3.960 0.000 0.000 0.592 53 G C 0.159 174.812 174.900 -0.412 0.000 1.442 53 G CA -0.088 44.812 45.100 -0.333 0.000 0.976 53 G HN 1.105 nan 8.290 nan 0.000 0.652 54 L N -0.379 120.728 121.223 -0.193 0.000 3.795 54 L HA 0.032 4.372 4.340 0.000 0.000 0.489 54 L C -0.156 176.776 176.870 0.103 0.000 1.259 54 L CA 1.603 56.410 54.840 -0.055 0.000 0.765 54 L CB -2.695 39.349 42.059 -0.024 0.000 1.519 54 L HN 1.823 nan 8.230 nan 0.000 0.842 55 Y N -0.756 119.541 120.300 -0.006 0.000 2.387 55 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 55 Y C 0.956 176.856 175.900 -0.001 0.000 1.067 55 Y CA -1.633 56.461 58.100 -0.009 0.000 1.114 55 Y CB 1.332 39.783 38.460 -0.016 0.000 1.208 55 Y HN 0.649 nan 8.280 nan 0.000 0.458 56 D N 1.653 122.143 120.400 0.149 0.000 2.583 56 D HA -0.103 4.537 4.640 0.000 0.000 0.232 56 D C -0.354 176.007 176.300 0.101 0.000 1.128 56 D CA 0.894 54.961 54.000 0.111 0.000 0.859 56 D CB 0.443 41.253 40.800 0.016 0.000 1.169 56 D HN 0.321 nan 8.370 nan 0.000 0.481 57 D N 3.205 123.734 120.400 0.214 0.000 2.363 57 D HA 0.037 4.677 4.640 0.000 0.000 0.263 57 D C -1.764 174.629 176.300 0.156 0.000 1.258 57 D CA -1.899 52.232 54.000 0.218 0.000 0.907 57 D CB 1.175 42.139 40.800 0.274 0.000 1.107 57 D HN 0.126 nan 8.370 nan 0.000 0.495 58 P HA -0.085 nan 4.420 nan 0.000 0.220 58 P C -0.012 177.329 177.300 0.069 0.000 1.148 58 P CA 0.458 63.525 63.100 -0.056 0.000 0.803 58 P CB 0.089 31.784 31.700 -0.008 0.000 0.782 59 N N 0.027 118.811 118.700 0.141 0.000 2.416 59 N HA 0.138 4.878 4.740 0.000 0.000 0.271 59 N C 1.209 176.864 175.510 0.242 0.000 1.245 59 N CA 0.110 53.261 53.050 0.169 0.000 0.940 59 N CB 0.189 38.766 38.487 0.150 0.000 1.175 59 N HN -0.107 nan 8.380 nan 0.000 0.483 60 A N 3.349 126.265 122.820 0.160 0.000 1.933 60 A HA -0.139 4.181 4.320 0.000 0.000 0.218 60 A C 1.955 179.630 177.584 0.153 0.000 1.175 60 A CA 1.728 53.808 52.037 0.073 0.000 0.628 60 A CB -0.663 18.271 19.000 -0.110 0.000 0.814 60 A HN 0.556 nan 8.150 nan 0.000 0.444 61 V N -0.365 119.624 119.914 0.125 0.000 2.255 61 V HA -0.274 3.846 4.120 0.000 0.000 0.247 61 V C 2.592 178.780 176.094 0.158 0.000 1.051 61 V CA 2.537 64.904 62.300 0.111 0.000 1.018 61 V CB -1.976 29.893 31.823 0.076 0.000 0.641 61 V HN 0.554 nan 8.190 nan 0.000 0.445 62 T N -1.092 113.583 114.554 0.201 0.000 2.624 62 T HA -0.287 4.063 4.350 0.000 0.000 0.268 62 T C 1.488 176.337 174.700 0.248 0.000 1.041 62 T CA 2.348 64.569 62.100 0.202 0.000 1.159 62 T CB -0.527 68.476 68.868 0.226 0.000 0.863 62 T HN 0.548 nan 8.240 nan 0.000 0.434 63 W N 1.496 122.852 121.300 0.093 0.000 2.318 63 W HA -0.020 4.640 4.660 -0.000 0.000 0.313 63 W C 2.942 179.496 176.519 0.057 0.000 1.221 63 W CA 0.812 58.220 57.345 0.105 0.000 1.266 63 W CB -1.282 28.303 29.460 0.208 0.000 1.150 63 W HN 0.311 nan 8.180 nan 0.000 0.496 64 A N -0.370 122.614 122.820 0.273 0.000 1.892 64 A HA -0.285 4.035 4.320 0.000 0.000 0.218 64 A C 2.017 179.656 177.584 0.091 0.000 1.188 64 A CA 2.420 54.545 52.037 0.147 0.000 0.631 64 A CB -0.979 18.080 19.000 0.098 0.000 0.822 64 A HN 0.307 nan 8.150 nan 0.000 0.447 65 M N -1.439 118.205 119.600 0.073 0.000 2.117 65 M HA -0.167 4.313 4.480 0.000 0.000 0.262 65 M C 2.299 178.603 176.300 0.007 0.000 1.065 65 M CA 2.116 57.431 55.300 0.026 0.000 1.114 65 M CB -0.204 32.400 32.600 0.007 0.000 1.361 65 M HN 0.474 nan 8.290 nan 0.000 0.408 66 K N 0.162 120.559 120.400 -0.006 0.000 2.103 66 K HA -0.155 4.165 4.320 0.000 0.000 0.204 66 K C 1.813 178.392 176.600 -0.037 0.000 1.052 66 K CA 1.189 57.447 56.287 -0.048 0.000 0.945 66 K CB 0.052 32.481 32.500 -0.119 0.000 0.722 66 K HN 0.250 nan 8.250 nan 0.000 0.443 67 E N 0.118 120.314 120.200 -0.006 0.000 2.110 67 E HA -0.190 4.160 4.350 0.000 0.000 0.193 67 E C 1.825 178.435 176.600 0.017 0.000 0.988 67 E CA 0.759 57.165 56.400 0.010 0.000 0.804 67 E CB 0.060 29.800 29.700 0.067 0.000 0.745 67 E HN 0.172 nan 8.360 nan 0.000 0.458 68 L N 0.816 122.064 121.223 0.041 0.000 2.093 68 L HA -0.077 4.263 4.340 0.000 0.000 0.208 68 L C 2.070 178.981 176.870 0.068 0.000 1.085 68 L CA 1.346 56.231 54.840 0.075 0.000 0.755 68 L CB -0.324 41.790 42.059 0.092 0.000 0.904 68 L HN 0.307 nan 8.230 nan 0.000 0.435 69 L N -2.092 119.151 121.223 0.034 0.000 2.627 69 L HA 0.189 4.529 4.340 0.000 0.000 0.232 69 L C 1.250 178.128 176.870 0.012 0.000 1.150 69 L CA 0.920 55.777 54.840 0.028 0.000 0.917 69 L CB -0.844 41.220 42.059 0.009 0.000 1.104 69 L HN 0.225 nan 8.230 nan 0.000 0.445 70 T N -4.744 109.812 114.554 0.003 0.000 3.086 70 T HA 0.405 4.755 4.350 0.000 0.000 0.250 70 T C 1.604 176.304 174.700 -0.001 0.000 1.074 70 T CA 0.246 62.341 62.100 -0.008 0.000 0.988 70 T CB 0.248 69.100 68.868 -0.027 0.000 0.988 70 T HN 0.564 nan 8.240 nan 0.000 0.530 71 G N 2.871 111.681 108.800 0.017 0.000 2.480 71 G HA2 -0.446 3.514 3.960 0.000 0.000 0.246 71 G HA3 -0.446 3.514 3.960 0.000 0.000 0.246 71 G C 1.382 176.273 174.900 -0.015 0.000 1.073 71 G CA 0.551 45.672 45.100 0.036 0.000 0.643 71 G HN 0.547 nan 8.290 nan 0.000 0.525 72 R N 0.208 120.654 120.500 -0.089 0.000 2.140 72 R HA -0.069 4.271 4.340 0.000 0.000 0.250 72 R C 1.607 177.502 176.300 -0.675 0.000 1.150 72 R CA 1.266 57.214 56.100 -0.253 0.000 0.966 72 R CB -0.658 29.538 30.300 -0.173 0.000 0.869 72 R HN 0.485 nan 8.270 nan 0.000 0.445 73 L N 1.379 122.348 121.223 -0.423 0.000 2.467 73 L HA 0.097 4.437 4.340 0.000 0.000 0.270 73 L C -0.433 176.163 176.870 -0.457 0.000 1.205 73 L CA -0.056 54.526 54.840 -0.430 0.000 0.828 73 L CB 0.281 42.294 42.059 -0.078 0.000 1.101 73 L HN -0.100 nan 8.230 nan 0.000 0.479 74 F N 2.420 122.353 119.950 -0.029 0.000 2.507 74 F HA 0.407 4.934 4.527 0.000 0.000 0.328 74 F C -0.132 175.645 175.800 -0.039 0.000 1.136 74 F CA -1.241 56.677 58.000 -0.137 0.000 0.930 74 F CB 0.995 39.931 39.000 -0.107 0.000 1.166 74 F HN 0.107 nan 8.300 nan 0.000 0.436 75 F N 0.180 120.249 119.950 0.198 0.000 2.507 75 F HA 1.034 5.561 4.527 -0.000 0.000 0.327 75 F C -0.045 175.815 175.800 0.100 0.000 1.068 75 F CA -1.713 56.358 58.000 0.119 0.000 0.965 75 F CB 1.628 40.681 39.000 0.087 0.000 1.192 75 F HN 0.639 nan 8.300 nan 0.000 0.476 76 G N 0.905 109.894 108.800 0.315 0.000 2.704 76 G HA2 0.324 4.284 3.960 0.000 0.000 0.293 76 G HA3 0.324 4.284 3.960 0.000 0.000 0.293 76 G C -0.576 174.423 174.900 0.164 0.000 1.421 76 G CA -0.589 44.628 45.100 0.195 0.000 0.870 76 G HN 0.621 nan 8.290 nan 0.000 0.492 77 E N -0.237 120.037 120.200 0.123 0.000 2.170 77 E HA -0.001 4.349 4.350 0.000 0.000 0.191 77 E C 0.124 176.763 176.600 0.064 0.000 0.981 77 E CA 0.588 57.042 56.400 0.090 0.000 0.830 77 E CB 0.277 30.023 29.700 0.077 0.000 0.775 77 E HN 0.469 nan 8.360 nan 0.000 0.470 78 N N -0.236 118.497 118.700 0.055 0.000 3.029 78 N HA 0.103 4.843 4.740 0.000 0.000 0.198 78 N C -1.853 173.677 175.510 0.033 0.000 1.444 78 N CA -0.018 53.057 53.050 0.041 0.000 0.784 78 N CB 0.268 38.774 38.487 0.032 0.000 1.539 78 N HN -0.070 nan 8.380 nan 0.000 0.582 79 L N 1.652 122.898 121.223 0.037 0.000 2.476 79 L HA 0.583 4.923 4.340 0.000 0.000 0.269 79 L C -0.981 175.909 176.870 0.034 0.000 0.965 79 L CA -0.379 54.477 54.840 0.027 0.000 0.845 79 L CB 1.974 44.042 42.059 0.015 0.000 1.259 79 L HN 0.072 nan 8.230 nan 0.000 0.403 80 V N 4.358 124.288 119.914 0.027 0.000 3.148 80 V HA -0.075 4.045 4.120 0.000 0.000 0.455 80 V C -2.273 173.838 176.094 0.028 0.000 0.682 80 V CA -1.019 61.298 62.300 0.029 0.000 1.992 80 V CB -0.269 31.577 31.823 0.038 0.000 2.465 80 V HN 0.776 nan 8.190 nan 0.000 0.494 81 P HA 0.642 nan 4.420 nan 0.000 0.285 81 P C 0.631 177.944 177.300 0.021 0.000 1.259 81 P CA 0.521 63.633 63.100 0.020 0.000 0.794 81 P CB 1.419 33.128 31.700 0.015 0.000 0.940 82 E N 1.695 121.907 120.200 0.021 0.000 2.077 82 E HA -0.189 4.161 4.350 0.000 0.000 0.193 82 E C 1.791 178.402 176.600 0.019 0.000 0.989 82 E CA 2.211 58.624 56.400 0.022 0.000 0.800 82 E CB -1.812 27.900 29.700 0.021 0.000 0.746 82 E HN 0.680 nan 8.360 nan 0.000 0.452 83 D N -0.298 120.111 120.400 0.016 0.000 2.263 83 D HA -0.050 4.590 4.640 0.000 0.000 0.208 83 D C 2.197 178.505 176.300 0.013 0.000 0.971 83 D CA 1.326 55.334 54.000 0.013 0.000 0.867 83 D CB -0.323 40.483 40.800 0.011 0.000 0.929 83 D HN 0.357 nan 8.370 nan 0.000 0.492 84 R N -1.972 118.537 120.500 0.014 0.000 2.404 84 R HA 0.421 4.761 4.340 0.000 0.000 0.237 84 R C 2.261 178.570 176.300 0.014 0.000 0.907 84 R CA 0.657 56.764 56.100 0.013 0.000 1.063 84 R CB 0.548 30.855 30.300 0.011 0.000 1.134 84 R HN 0.413 nan 8.270 nan 0.000 0.529 85 L N 0.431 121.664 121.223 0.017 0.000 2.509 85 L HA 0.089 4.429 4.340 0.000 0.000 0.222 85 L C 2.042 178.923 176.870 0.019 0.000 1.123 85 L CA 1.275 56.126 54.840 0.018 0.000 0.856 85 L CB -0.940 41.134 42.059 0.024 0.000 0.985 85 L HN 0.305 nan 8.230 nan 0.000 0.456 86 Q N 0.021 119.835 119.800 0.023 0.000 2.123 86 Q HA 0.012 4.352 4.340 0.000 0.000 0.196 86 Q C 2.311 178.332 176.000 0.036 0.000 0.958 86 Q CA 1.555 57.377 55.803 0.032 0.000 0.841 86 Q CB -0.546 28.210 28.738 0.029 0.000 0.915 86 Q HN 0.506 nan 8.270 nan 0.000 0.455 87 K N 1.228 121.643 120.400 0.025 0.000 2.044 87 K HA -0.006 4.314 4.320 0.000 0.000 0.204 87 K C 2.142 178.752 176.600 0.017 0.000 1.049 87 K CA 1.560 57.861 56.287 0.023 0.000 0.945 87 K CB -1.644 30.865 32.500 0.015 0.000 0.724 87 K HN 0.554 nan 8.250 nan 0.000 0.440 88 E N 0.717 120.921 120.200 0.007 0.000 2.401 88 E HA 0.018 4.368 4.350 0.000 0.000 0.199 88 E C 1.881 178.467 176.600 -0.024 0.000 1.023 88 E CA 1.261 57.658 56.400 -0.004 0.000 0.859 88 E CB -0.693 29.005 29.700 -0.002 0.000 0.780 88 E HN 0.627 nan 8.360 nan 0.000 0.523 89 M N 0.060 119.642 119.600 -0.032 0.000 2.319 89 M HA -0.005 4.475 4.480 0.000 0.000 0.265 89 M C 1.796 178.004 176.300 -0.155 0.000 1.068 89 M CA 1.255 56.486 55.300 -0.115 0.000 1.118 89 M CB -0.055 32.476 32.600 -0.114 0.000 1.395 89 M HN 0.525 nan 8.290 nan 0.000 0.435 90 E N 1.236 121.432 120.200 -0.007 0.000 1.802 90 E HA 0.370 4.720 4.350 0.000 0.000 0.265 90 E C 0.812 177.414 176.600 0.002 0.000 1.168 90 E CA 0.449 56.880 56.400 0.052 0.000 1.033 90 E CB -0.876 28.882 29.700 0.096 0.000 1.095 90 E HN 0.591 nan 8.360 nan 0.000 0.436 91 R N 1.081 121.569 120.500 -0.021 0.000 2.470 91 R HA 0.502 4.842 4.340 0.000 0.000 0.210 91 R C 0.858 177.155 176.300 -0.005 0.000 0.873 91 R CA 0.772 56.860 56.100 -0.019 0.000 1.015 91 R CB 0.018 30.302 30.300 -0.026 0.000 1.348 91 R HN 0.519 nan 8.270 nan 0.000 0.650 92 L N 1.001 122.237 121.223 0.022 0.000 2.529 92 L HA 0.515 4.855 4.340 0.000 0.000 0.246 92 L C -1.485 175.499 176.870 0.190 0.000 1.394 92 L CA -1.041 53.844 54.840 0.075 0.000 0.906 92 L CB 0.813 42.916 42.059 0.073 0.000 1.170 92 L HN 0.369 nan 8.230 nan 0.000 0.501 93 Y N 0.617 120.945 120.300 0.047 0.000 2.772 93 Y HA -0.210 4.340 4.550 0.000 0.000 0.057 93 Y C -2.211 173.759 175.900 0.116 0.000 1.956 93 Y CA -0.568 57.569 58.100 0.061 0.000 1.202 93 Y CB -0.820 37.669 38.460 0.048 0.000 1.862 93 Y HN 0.340 nan 8.280 nan 0.000 0.294 94 P HA 0.539 nan 4.420 nan 0.000 0.341 94 P C 0.422 177.774 177.300 0.087 0.000 1.297 94 P CA 0.383 63.654 63.100 0.284 0.000 0.761 94 P CB 0.355 32.173 31.700 0.197 0.000 1.574 95 T N 0.000 114.486 114.554 -0.113 0.000 3.816 95 T HA 0.000 4.350 4.350 0.000 0.000 0.228 95 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 95 T CB 0.000 68.727 68.868 -0.235 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658