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 2iy1_1_D DATA FIRST_RESID 15 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGGHS TVC 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.537 176.600 -0.104 0.000 1.382 15 E CA 0.000 56.426 56.400 0.043 0.000 0.976 15 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 16 Y N 0.634 120.941 120.300 0.012 0.000 3.280 16 Y HA 0.468 5.018 4.550 -0.000 0.000 0.195 16 Y C 0.655 176.556 175.900 0.002 0.000 0.916 16 Y CA -0.017 58.086 58.100 0.004 0.000 1.655 16 Y CB 0.805 39.264 38.460 -0.002 0.000 1.472 16 Y HN 0.231 nan 8.280 nan 0.000 0.384 17 I N -0.867 119.800 120.570 0.161 0.000 2.740 17 I HA 0.548 4.718 4.170 -0.000 0.000 0.303 17 I C -1.224 174.932 176.117 0.064 0.000 1.044 17 I CA -1.317 60.030 61.300 0.079 0.000 1.064 17 I CB 2.293 40.321 38.000 0.048 0.000 1.249 17 I HN -0.142 nan 8.210 nan 0.000 0.433 18 K N 5.074 125.499 120.400 0.042 0.000 2.312 18 K HA 0.574 4.894 4.320 -0.000 0.000 0.287 18 K C -1.034 175.578 176.600 0.019 0.000 1.062 18 K CA -0.172 56.139 56.287 0.041 0.000 0.934 18 K CB 1.115 33.623 32.500 0.013 0.000 1.027 18 K HN 0.465 nan 8.250 nan 0.000 0.478 19 L N 2.748 124.007 121.223 0.061 0.000 2.330 19 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 19 L C -0.156 176.757 176.870 0.072 0.000 1.013 19 L CA -0.918 53.952 54.840 0.050 0.000 0.816 19 L CB 1.631 43.731 42.059 0.068 0.000 1.287 19 L HN 0.406 nan 8.230 nan 0.000 0.435 20 K N 1.513 121.934 120.400 0.036 0.000 2.240 20 K HA 0.455 4.775 4.320 -0.000 0.000 0.271 20 K C -1.197 175.514 176.600 0.186 0.000 1.018 20 K CA -0.524 55.812 56.287 0.081 0.000 0.874 20 K CB 1.769 34.258 32.500 -0.020 0.000 1.098 20 K HN 0.237 nan 8.250 nan 0.000 0.458 21 V N 5.979 126.079 119.914 0.310 0.000 2.348 21 V HA 0.315 4.435 4.120 -0.000 0.000 0.270 21 V C -0.040 176.195 176.094 0.235 0.000 1.037 21 V CA -0.564 61.897 62.300 0.267 0.000 0.872 21 V CB 0.508 32.566 31.823 0.391 0.000 1.002 21 V HN 0.637 nan 8.190 nan 0.000 0.464 22 I N 4.441 125.070 120.570 0.099 0.000 2.355 22 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 22 I C 1.070 177.167 176.117 -0.032 0.000 0.999 22 I CA -0.190 61.152 61.300 0.069 0.000 1.163 22 I CB 1.598 39.626 38.000 0.046 0.000 1.316 22 I HN 0.688 nan 8.210 nan 0.000 0.454 23 G N 3.446 112.267 108.800 0.034 0.000 2.606 23 G HA2 0.051 4.011 3.960 -0.000 0.000 0.252 23 G HA3 0.051 4.011 3.960 -0.000 0.000 0.252 23 G C 0.416 175.244 174.900 -0.120 0.000 1.206 23 G CA -0.255 44.821 45.100 -0.040 0.000 0.861 23 G HN 0.740 nan 8.290 nan 0.000 0.561 24 Q N -0.517 119.165 119.800 -0.198 0.000 2.364 24 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 24 Q C 1.518 177.465 176.000 -0.089 0.000 0.970 24 Q CA 1.505 57.184 55.803 -0.206 0.000 0.888 24 Q CB 0.081 28.673 28.738 -0.244 0.000 0.951 24 Q HN 0.743 nan 8.270 nan 0.000 0.469 25 D N -1.601 118.769 120.400 -0.050 0.000 2.328 25 D HA -0.032 4.608 4.640 -0.000 0.000 0.226 25 D C 0.554 176.848 176.300 -0.009 0.000 1.066 25 D CA 0.801 54.789 54.000 -0.020 0.000 0.861 25 D CB 0.362 41.159 40.800 -0.006 0.000 0.912 25 D HN 0.153 nan 8.370 nan 0.000 0.521 26 S N -1.112 114.580 115.700 -0.012 0.000 2.488 26 S HA -0.215 4.255 4.470 -0.000 0.000 0.258 26 S C 0.223 174.839 174.600 0.027 0.000 1.281 26 S CA 0.870 59.072 58.200 0.003 0.000 1.334 26 S CB -2.221 60.981 63.200 0.004 0.000 1.647 26 S HN 0.740 nan 8.310 nan 0.000 0.635 27 S N 1.218 116.941 115.700 0.037 0.000 2.565 27 S HA 0.659 5.129 4.470 -0.000 0.000 0.274 27 S C -0.345 174.317 174.600 0.104 0.000 1.309 27 S CA -0.497 57.736 58.200 0.054 0.000 1.043 27 S CB 1.289 64.512 63.200 0.039 0.000 0.939 27 S HN 0.536 nan 8.310 nan 0.000 0.504 28 E N 1.429 121.689 120.200 0.100 0.000 2.195 28 E HA 0.605 4.955 4.350 -0.000 0.000 0.271 28 E C -0.900 175.772 176.600 0.120 0.000 0.923 28 E CA -0.659 55.840 56.400 0.166 0.000 0.790 28 E CB 1.771 31.595 29.700 0.205 0.000 1.155 28 E HN 0.602 nan 8.360 nan 0.000 0.402 29 I N 1.936 122.642 120.570 0.225 0.000 2.533 29 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 29 I C -0.536 175.686 176.117 0.176 0.000 1.056 29 I CA -0.704 60.629 61.300 0.055 0.000 1.057 29 I CB 1.629 39.641 38.000 0.019 0.000 1.240 29 I HN 0.446 nan 8.210 nan 0.000 0.423 30 H N 5.493 124.470 119.070 -0.156 0.000 2.473 30 H HA 0.526 5.082 4.556 -0.000 0.000 0.327 30 H C -1.291 173.863 175.328 -0.289 0.000 1.105 30 H CA -0.616 55.378 56.048 -0.090 0.000 1.280 30 H CB 1.579 31.316 29.762 -0.041 0.000 1.450 30 H HN 0.329 nan 8.280 nan 0.000 0.492 31 F N 1.314 121.372 119.950 0.180 0.000 2.532 31 F HA 0.297 4.824 4.527 0.000 0.000 0.321 31 F C 0.155 176.001 175.800 0.076 0.000 1.089 31 F CA -0.934 57.132 58.000 0.111 0.000 0.926 31 F CB 1.938 40.994 39.000 0.093 0.000 1.168 31 F HN 0.303 nan 8.300 nan 0.000 0.459 32 K N 2.690 123.241 120.400 0.251 0.000 2.213 32 K HA 0.714 5.034 4.320 -0.000 0.000 0.270 32 K C -1.673 175.025 176.600 0.164 0.000 1.002 32 K CA -0.409 55.973 56.287 0.158 0.000 0.868 32 K CB 1.689 34.251 32.500 0.102 0.000 1.093 32 K HN 0.582 nan 8.250 nan 0.000 0.454 33 V N 3.637 123.629 119.914 0.131 0.000 3.049 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.309 33 V C -1.091 175.080 176.094 0.128 0.000 1.148 33 V CA -1.045 61.319 62.300 0.106 0.000 0.990 33 V CB 2.287 34.142 31.823 0.052 0.000 1.039 33 V HN 0.783 nan 8.190 nan 0.000 0.430 34 K N 2.721 123.193 120.400 0.120 0.000 2.298 34 K HA 0.231 4.551 4.320 -0.000 0.000 0.280 34 K C 0.819 177.414 176.600 -0.008 0.000 1.032 34 K CA -0.366 56.010 56.287 0.149 0.000 0.958 34 K CB 1.224 33.799 32.500 0.125 0.000 0.978 34 K HN 0.689 nan 8.250 nan 0.000 0.472 35 M N 2.090 121.589 119.600 -0.168 0.000 2.279 35 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 35 M C 1.015 177.209 176.300 -0.177 0.000 1.062 35 M CA 1.914 57.081 55.300 -0.222 0.000 1.099 35 M CB 0.179 32.536 32.600 -0.405 0.000 1.394 35 M HN 0.738 nan 8.290 nan 0.000 0.426 36 T N -2.311 112.135 114.554 -0.179 0.000 3.054 36 T HA 0.190 4.540 4.350 -0.000 0.000 0.255 36 T C 0.535 175.235 174.700 -0.001 0.000 1.035 36 T CA -0.092 61.957 62.100 -0.086 0.000 0.941 36 T CB -0.372 68.435 68.868 -0.101 0.000 1.026 36 T HN 0.184 nan 8.240 nan 0.000 0.533 37 T N 2.722 117.274 114.554 -0.002 0.000 2.869 37 T HA 0.179 4.529 4.350 -0.000 0.000 0.295 37 T C 0.154 174.922 174.700 0.114 0.000 0.987 37 T CA -0.373 61.749 62.100 0.036 0.000 1.109 37 T CB 0.356 69.229 68.868 0.008 0.000 0.932 37 T HN 0.404 nan 8.240 nan 0.000 0.518 38 H N 1.839 120.879 119.070 -0.050 0.000 2.972 38 H HA 0.016 4.572 4.556 -0.000 0.000 0.343 38 H C 0.913 176.195 175.328 -0.077 0.000 1.054 38 H CA -0.411 55.606 56.048 -0.053 0.000 1.412 38 H CB 0.648 30.380 29.762 -0.051 0.000 1.385 38 H HN 0.483 nan 8.280 nan 0.000 0.600 39 L N 3.116 124.337 121.223 -0.004 0.000 2.599 39 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 39 L C 2.485 179.262 176.870 -0.156 0.000 1.141 39 L CA 0.345 55.124 54.840 -0.101 0.000 0.877 39 L CB -0.195 41.790 42.059 -0.122 0.000 1.009 39 L HN 0.620 nan 8.230 nan 0.000 0.447 40 K N 1.150 121.501 120.400 -0.081 0.000 2.001 40 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 40 K C 2.150 178.673 176.600 -0.127 0.000 1.050 40 K CA 1.846 58.076 56.287 -0.095 0.000 0.934 40 K CB 0.040 32.530 32.500 -0.017 0.000 0.718 40 K HN 0.082 nan 8.250 nan 0.000 0.443 41 K N 0.868 121.214 120.400 -0.090 0.000 2.103 41 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 41 K C 2.230 178.737 176.600 -0.155 0.000 1.048 41 K CA 1.247 57.483 56.287 -0.085 0.000 0.930 41 K CB -0.204 32.267 32.500 -0.047 0.000 0.716 41 K HN 0.239 nan 8.250 nan 0.000 0.444 42 L N 1.048 122.117 121.223 -0.257 0.000 1.990 42 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 42 L C 1.998 178.579 176.870 -0.482 0.000 1.072 42 L CA 1.831 56.374 54.840 -0.495 0.000 0.755 42 L CB -0.229 41.498 42.059 -0.554 0.000 0.889 42 L HN 0.114 nan 8.230 nan 0.000 0.432 43 K N -0.260 119.824 120.400 -0.526 0.000 2.032 43 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 43 K C 1.996 178.469 176.600 -0.212 0.000 1.048 43 K CA 2.181 58.025 56.287 -0.740 0.000 0.927 43 K CB -0.189 31.779 32.500 -0.886 0.000 0.712 43 K HN 0.452 nan 8.250 nan 0.000 0.441 44 E N 0.045 120.175 120.200 -0.116 0.000 2.150 44 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 44 E C 2.049 178.689 176.600 0.067 0.000 0.985 44 E CA 0.926 57.330 56.400 0.008 0.000 0.814 44 E CB 0.101 29.797 29.700 -0.007 0.000 0.752 44 E HN 0.172 nan 8.360 nan 0.000 0.466 45 S N 0.386 116.119 115.700 0.055 0.000 2.345 45 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 45 S C 1.704 176.450 174.600 0.243 0.000 1.031 45 S CA 1.029 59.316 58.200 0.145 0.000 0.996 45 S CB -0.415 62.903 63.200 0.196 0.000 0.882 45 S HN 0.360 nan 8.310 nan 0.000 0.445 46 Y N 2.144 122.557 120.300 0.189 0.000 2.053 46 Y HA -0.351 4.199 4.550 -0.000 0.000 0.277 46 Y C 2.928 178.976 175.900 0.247 0.000 1.159 46 Y CA 1.920 60.212 58.100 0.320 0.000 1.125 46 Y CB -0.806 37.897 38.460 0.404 0.000 0.969 46 Y HN 0.519 nan 8.280 nan 0.000 0.492 47 C N 0.291 119.888 119.300 0.494 0.000 2.425 47 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 47 C C 2.506 177.581 174.990 0.141 0.000 1.280 47 C CA 1.237 60.450 59.018 0.325 0.000 1.744 47 C CB -1.403 26.538 27.740 0.335 0.000 1.989 47 C HN 0.674 nan 8.230 nan 0.000 0.491 48 Q N 1.310 121.181 119.800 0.119 0.000 2.020 48 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 48 Q C 2.529 178.547 176.000 0.030 0.000 0.982 48 Q CA 2.141 57.985 55.803 0.068 0.000 0.838 48 Q CB -0.460 28.319 28.738 0.067 0.000 0.899 48 Q HN 0.710 nan 8.270 nan 0.000 0.423 49 R N 0.449 120.956 120.500 0.011 0.000 2.127 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 49 R C 1.899 178.139 176.300 -0.099 0.000 1.134 49 R CA 1.797 57.865 56.100 -0.053 0.000 0.975 49 R CB -0.238 30.010 30.300 -0.087 0.000 0.865 49 R HN 0.158 nan 8.270 nan 0.000 0.447 50 Q N -1.324 118.410 119.800 -0.110 0.000 2.424 50 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 50 Q C 0.798 176.785 176.000 -0.021 0.000 0.933 50 Q CA 0.946 56.691 55.803 -0.096 0.000 0.929 50 Q CB 0.508 29.197 28.738 -0.081 0.000 1.037 50 Q HN 0.496 nan 8.270 nan 0.000 0.511 51 G N -0.331 108.469 108.800 0.000 0.000 2.162 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 51 G C 0.169 175.088 174.900 0.031 0.000 0.976 51 G CA 0.460 45.569 45.100 0.014 0.000 0.655 51 G HN 0.614 nan 8.290 nan 0.000 0.533 52 V N -2.409 117.535 119.914 0.051 0.000 2.966 52 V HA 0.938 5.058 4.120 -0.000 0.000 0.317 52 V C -1.607 174.534 176.094 0.078 0.000 1.070 52 V CA -2.134 60.203 62.300 0.062 0.000 1.008 52 V CB 1.635 33.500 31.823 0.070 0.000 1.070 52 V HN 0.148 nan 8.190 nan 0.000 0.457 53 P HA 0.279 nan 4.420 nan 0.000 0.276 53 P C 0.430 177.791 177.300 0.102 0.000 1.244 53 P CA -0.550 62.594 63.100 0.074 0.000 0.801 53 P CB 1.097 32.831 31.700 0.056 0.000 1.006 54 M N 3.228 122.893 119.600 0.107 0.000 2.065 54 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 54 M C 1.398 177.779 176.300 0.134 0.000 1.069 54 M CA 2.428 57.813 55.300 0.142 0.000 1.110 54 M CB -1.598 31.067 32.600 0.108 0.000 1.328 54 M HN 0.446 nan 8.290 nan 0.000 0.405 55 N N -0.447 118.308 118.700 0.092 0.000 2.519 55 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 55 N C 1.195 176.746 175.510 0.069 0.000 1.062 55 N CA 1.511 54.607 53.050 0.076 0.000 0.910 55 N CB -1.288 37.232 38.487 0.054 0.000 0.958 55 N HN 0.597 nan 8.380 nan 0.000 0.445 56 S N -0.932 114.811 115.700 0.071 0.000 2.527 56 S HA 0.174 4.644 4.470 -0.000 0.000 0.222 56 S C 0.580 175.206 174.600 0.044 0.000 0.985 56 S CA -0.359 57.873 58.200 0.054 0.000 0.921 56 S CB -0.181 63.049 63.200 0.050 0.000 0.772 56 S HN 0.234 nan 8.310 nan 0.000 0.529 57 L N 1.490 122.750 121.223 0.062 0.000 2.322 57 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 57 L C -0.115 176.749 176.870 -0.010 0.000 1.012 57 L CA -1.055 53.769 54.840 -0.026 0.000 0.815 57 L CB 1.328 43.335 42.059 -0.088 0.000 1.295 57 L HN 0.069 nan 8.230 nan 0.000 0.438 58 R N 2.063 122.480 120.500 -0.139 0.000 2.502 58 R HA 0.410 4.750 4.340 -0.000 0.000 0.298 58 R C -1.726 174.527 176.300 -0.079 0.000 1.018 58 R CA -0.466 55.641 56.100 0.013 0.000 0.899 58 R CB 1.443 31.779 30.300 0.061 0.000 1.181 58 R HN 0.294 nan 8.270 nan 0.000 0.444 59 F N 3.637 123.622 119.950 0.058 0.000 2.361 59 F HA 0.442 4.969 4.527 -0.000 0.000 0.364 59 F C 0.539 176.392 175.800 0.088 0.000 1.120 59 F CA -0.542 57.481 58.000 0.039 0.000 1.102 59 F CB 0.972 39.956 39.000 -0.026 0.000 1.183 59 F HN 0.149 nan 8.300 nan 0.000 0.476 60 L N 3.879 125.260 121.223 0.263 0.000 2.334 60 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 60 L C -0.914 176.112 176.870 0.260 0.000 1.013 60 L CA -0.913 54.059 54.840 0.219 0.000 0.816 60 L CB 2.182 44.342 42.059 0.167 0.000 1.278 60 L HN 0.518 nan 8.230 nan 0.000 0.431 61 F N 2.141 122.118 119.950 0.044 0.000 2.382 61 F HA 0.285 4.812 4.527 -0.000 0.000 0.361 61 F C 0.363 176.165 175.800 0.004 0.000 1.109 61 F CA -0.350 57.660 58.000 0.016 0.000 1.031 61 F CB 0.512 39.495 39.000 -0.028 0.000 1.234 61 F HN 0.679 nan 8.300 nan 0.000 0.445 62 E N 4.450 124.400 120.200 -0.416 0.000 2.269 62 E HA -0.268 4.082 4.350 -0.000 0.000 0.223 62 E C 1.074 177.521 176.600 -0.254 0.000 1.244 62 E CA 0.778 56.918 56.400 -0.432 0.000 0.713 62 E CB -1.345 27.897 29.700 -0.764 0.000 1.178 62 E HN 1.257 nan 8.360 nan 0.000 0.370 63 G N -0.235 108.492 108.800 -0.122 0.000 2.299 63 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.237 63 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.237 63 G C 0.252 175.111 174.900 -0.069 0.000 1.027 63 G CA 0.407 45.447 45.100 -0.100 0.000 0.619 63 G HN 0.340 nan 8.290 nan 0.000 0.513 64 Q N 1.085 120.852 119.800 -0.056 0.000 2.295 64 Q HA 0.630 4.970 4.340 -0.000 0.000 0.259 64 Q C 0.532 176.567 176.000 0.059 0.000 0.976 64 Q CA -0.524 55.278 55.803 -0.002 0.000 0.923 64 Q CB 0.708 29.440 28.738 -0.010 0.000 1.185 64 Q HN 0.487 nan 8.270 nan 0.000 0.410 65 R N 4.015 124.557 120.500 0.070 0.000 2.484 65 R HA 0.143 4.483 4.340 -0.000 0.000 0.293 65 R C -0.689 175.723 176.300 0.186 0.000 1.023 65 R CA 0.340 56.508 56.100 0.113 0.000 1.037 65 R CB -0.013 30.338 30.300 0.084 0.000 0.951 65 R HN 0.753 nan 8.270 nan 0.000 0.418 66 I N 5.042 125.737 120.570 0.207 0.000 2.291 66 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 66 I C 0.581 176.822 176.117 0.205 0.000 1.064 66 I CA -0.581 60.874 61.300 0.258 0.000 1.269 66 I CB 1.109 39.199 38.000 0.151 0.000 1.418 66 I HN 0.731 nan 8.210 nan 0.000 0.485 67 A N 5.282 128.235 122.820 0.221 0.000 2.313 67 A HA 0.147 4.467 4.320 -0.000 0.000 0.261 67 A C 1.068 178.611 177.584 -0.067 0.000 1.090 67 A CA -0.379 51.639 52.037 -0.031 0.000 0.807 67 A CB 0.297 19.143 19.000 -0.256 0.000 1.055 67 A HN 0.766 nan 8.150 nan 0.000 0.492 68 D N 0.527 120.876 120.400 -0.086 0.000 2.221 68 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 68 D C 0.870 177.084 176.300 -0.144 0.000 0.982 68 D CA 1.805 55.756 54.000 -0.082 0.000 0.857 68 D CB -0.032 40.743 40.800 -0.041 0.000 0.934 68 D HN 0.730 nan 8.370 nan 0.000 0.475 69 N N -0.163 118.373 118.700 -0.272 0.000 2.280 69 N HA -0.086 4.654 4.740 -0.000 0.000 0.192 69 N C 0.144 175.307 175.510 -0.577 0.000 1.109 69 N CA -0.066 52.626 53.050 -0.597 0.000 0.855 69 N CB -0.747 37.465 38.487 -0.458 0.000 0.974 69 N HN 0.211 nan 8.380 nan 0.000 0.482 70 H N 0.407 119.307 119.070 -0.284 0.000 2.871 70 H HA 0.187 4.743 4.556 -0.000 0.000 0.355 70 H C 0.408 175.623 175.328 -0.188 0.000 1.092 70 H CA 0.531 56.462 56.048 -0.196 0.000 1.420 70 H CB 0.741 30.437 29.762 -0.110 0.000 1.400 70 H HN 0.259 nan 8.280 nan 0.000 0.604 71 T N 0.512 115.083 114.554 0.028 0.000 2.908 71 T HA 0.188 4.538 4.350 -0.000 0.000 0.290 71 T C -2.123 172.531 174.700 -0.076 0.000 1.034 71 T CA -2.327 59.759 62.100 -0.024 0.000 1.010 71 T CB 1.978 70.842 68.868 -0.007 0.000 1.068 71 T HN 0.257 nan 8.240 nan 0.000 0.481 72 P HA -0.153 nan 4.420 nan 0.000 0.216 72 P C 1.512 178.733 177.300 -0.132 0.000 1.154 72 P CA 1.224 64.228 63.100 -0.161 0.000 0.865 72 P CB 0.153 31.773 31.700 -0.133 0.000 0.789 73 K N -0.101 120.241 120.400 -0.097 0.000 2.026 73 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 73 K C 2.090 178.660 176.600 -0.050 0.000 1.048 73 K CA 1.429 57.671 56.287 -0.075 0.000 0.929 73 K CB -0.304 32.151 32.500 -0.075 0.000 0.713 73 K HN 0.125 nan 8.250 nan 0.000 0.439 74 E N 0.323 120.501 120.200 -0.036 0.000 2.118 74 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 74 E C 1.819 178.402 176.600 -0.029 0.000 0.992 74 E CA 1.092 57.489 56.400 -0.005 0.000 0.804 74 E CB 0.013 29.747 29.700 0.057 0.000 0.741 74 E HN 0.322 nan 8.360 nan 0.000 0.458 75 L N -0.630 120.541 121.223 -0.088 0.000 2.558 75 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 75 L C 1.102 177.989 176.870 0.028 0.000 1.128 75 L CA 0.223 55.018 54.840 -0.075 0.000 0.868 75 L CB 0.099 42.043 42.059 -0.191 0.000 1.006 75 L HN 0.169 nan 8.230 nan 0.000 0.454 76 G N 1.248 110.037 108.800 -0.018 0.000 2.333 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 76 G C 0.054 174.959 174.900 0.009 0.000 1.059 76 G CA 0.030 45.140 45.100 0.017 0.000 1.050 76 G HN 0.225 nan 8.290 nan 0.000 0.508 77 M N -0.189 119.320 119.600 -0.152 0.000 2.314 77 M HA 0.468 4.947 4.480 -0.000 0.000 0.342 77 M C 0.592 176.833 176.300 -0.099 0.000 1.171 77 M CA -0.049 55.096 55.300 -0.258 0.000 1.098 77 M CB 1.151 33.435 32.600 -0.526 0.000 1.559 77 M HN 0.352 nan 8.290 nan 0.000 0.459 78 E N 0.539 120.714 120.200 -0.043 0.000 2.299 78 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 78 E C -1.092 175.504 176.600 -0.006 0.000 0.944 78 E CA -1.011 55.386 56.400 -0.004 0.000 0.815 78 E CB 1.368 31.085 29.700 0.028 0.000 1.252 78 E HN 0.462 nan 8.360 nan 0.000 0.418 79 E N 1.415 121.620 120.200 0.008 0.000 2.760 79 E HA -0.223 4.127 4.350 -0.000 0.000 0.268 79 E C -0.257 176.344 176.600 0.002 0.000 0.935 79 E CA 1.338 57.742 56.400 0.007 0.000 0.960 79 E CB 0.053 29.760 29.700 0.012 0.000 0.931 79 E HN 0.650 nan 8.360 nan 0.000 0.483 80 E N 0.355 120.547 120.200 -0.013 0.000 3.799 80 E HA -0.296 4.054 4.350 -0.000 0.000 0.320 80 E C -0.405 176.195 176.600 -0.000 0.000 0.760 80 E CA 1.530 57.914 56.400 -0.026 0.000 1.153 80 E CB -1.876 27.811 29.700 -0.021 0.000 1.589 80 E HN 0.503 nan 8.360 nan 0.000 0.448 81 D N -0.160 120.251 120.400 0.018 0.000 2.354 81 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 81 D C -0.080 176.270 176.300 0.083 0.000 1.250 81 D CA 0.309 54.355 54.000 0.078 0.000 0.911 81 D CB 1.012 41.843 40.800 0.053 0.000 1.163 81 D HN 0.088 nan 8.370 nan 0.000 0.456 82 V N 1.981 122.004 119.914 0.182 0.000 2.495 82 V HA 0.378 4.497 4.120 -0.000 0.000 0.298 82 V C 0.194 176.433 176.094 0.242 0.000 1.031 82 V CA -0.659 61.739 62.300 0.164 0.000 0.871 82 V CB 1.672 33.572 31.823 0.129 0.000 0.988 82 V HN 0.319 nan 8.190 nan 0.000 0.432 83 I N 4.024 124.695 120.570 0.168 0.000 2.354 83 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 83 I C 0.253 176.431 176.117 0.102 0.000 1.007 83 I CA -0.306 61.101 61.300 0.178 0.000 1.167 83 I CB 1.312 39.397 38.000 0.142 0.000 1.320 83 I HN 0.640 nan 8.210 nan 0.000 0.458 84 E N 5.349 125.606 120.200 0.095 0.000 2.283 84 E HA 0.353 4.703 4.350 -0.000 0.000 0.278 84 E C -0.944 175.549 176.600 -0.179 0.000 1.027 84 E CA -0.546 55.822 56.400 -0.053 0.000 0.843 84 E CB 2.269 31.978 29.700 0.015 0.000 1.062 84 E HN 0.250 nan 8.360 nan 0.000 0.401 85 V N 4.117 123.771 119.914 -0.434 0.000 2.398 85 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 85 V C -0.970 174.759 176.094 -0.609 0.000 1.026 85 V CA -0.581 61.361 62.300 -0.598 0.000 0.868 85 V CB 0.235 31.629 31.823 -0.715 0.000 0.982 85 V HN 0.550 nan 8.190 nan 0.000 0.443 86 Y N 2.431 122.570 120.300 -0.269 0.000 2.429 86 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 86 Y C 0.471 176.285 175.900 -0.142 0.000 1.004 86 Y CA -0.747 57.262 58.100 -0.152 0.000 1.075 86 Y CB 1.784 40.182 38.460 -0.103 0.000 1.214 86 Y HN 0.551 nan 8.280 nan 0.000 0.455 87 Q N 1.079 120.907 119.800 0.047 0.000 2.443 87 Q HA 0.109 4.449 4.340 -0.000 0.000 0.232 87 Q C -0.277 175.753 176.000 0.050 0.000 1.026 87 Q CA -0.460 55.362 55.803 0.031 0.000 0.924 87 Q CB 0.542 29.295 28.738 0.025 0.000 1.256 87 Q HN 0.588 nan 8.270 nan 0.000 0.519 88 E N 0.895 121.114 120.200 0.032 0.000 2.442 88 E HA -0.123 4.227 4.350 -0.000 0.000 0.262 88 E C -0.960 175.653 176.600 0.021 0.000 1.004 88 E CA 0.253 56.669 56.400 0.026 0.000 0.928 88 E CB 0.526 30.240 29.700 0.024 0.000 0.937 88 E HN 0.344 nan 8.360 nan 0.000 0.446 89 Q N 2.415 122.223 119.800 0.012 0.000 2.333 89 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 89 Q C -0.747 175.253 176.000 0.001 0.000 1.012 89 Q CA -0.712 55.094 55.803 0.005 0.000 0.824 89 Q CB 2.116 30.852 28.738 -0.003 0.000 1.290 89 Q HN 0.642 nan 8.270 nan 0.000 0.449 90 T N -1.541 113.012 114.554 -0.002 0.000 2.930 90 T HA 0.933 5.283 4.350 -0.000 0.000 0.290 90 T C -0.083 174.609 174.700 -0.014 0.000 1.052 90 T CA -0.779 61.319 62.100 -0.003 0.000 1.017 90 T CB 2.075 70.945 68.868 0.002 0.000 1.137 90 T HN 0.704 nan 8.240 nan 0.000 0.511 91 G N -1.611 107.182 108.800 -0.012 0.000 2.632 91 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 91 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 91 G C -0.088 174.808 174.900 -0.006 0.000 1.465 91 G CA -0.220 44.864 45.100 -0.026 0.000 0.824 91 G HN 1.246 nan 8.290 nan 0.000 0.509 92 G N -0.874 107.919 108.800 -0.011 0.000 2.408 92 G HA2 0.484 4.444 3.960 -0.000 0.000 0.190 92 G HA3 0.484 4.444 3.960 -0.000 0.000 0.190 92 G C 0.265 175.249 174.900 0.140 0.000 1.377 92 G CA 0.800 45.944 45.100 0.074 0.000 0.690 92 G HN 1.408 nan 8.290 nan 0.000 1.014 93 H N 0.021 119.091 119.070 0.002 0.000 3.003 93 H HA 0.568 5.124 4.556 -0.000 0.000 0.327 93 H C -1.259 174.070 175.328 0.001 0.000 1.353 93 H CA -0.057 55.992 56.048 0.001 0.000 1.142 93 H CB 0.876 30.639 29.762 0.001 0.000 1.864 93 H HN 0.202 nan 8.280 nan 0.000 0.529 94 S N 0.769 116.497 115.700 0.048 0.000 2.541 94 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 94 S C -0.027 174.630 174.600 0.095 0.000 1.196 94 S CA -0.307 57.888 58.200 -0.008 0.000 1.062 94 S CB 1.323 64.529 63.200 0.010 0.000 1.009 94 S HN 0.803 nan 8.310 nan 0.000 0.502 95 T N 0.085 114.659 114.554 0.034 0.000 2.875 95 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 95 T C 0.002 174.728 174.700 0.043 0.000 0.995 95 T CA -0.871 61.276 62.100 0.079 0.000 1.060 95 T CB 0.938 69.845 68.868 0.065 0.000 0.967 95 T HN 0.556 nan 8.240 nan 0.000 0.476 96 V N 2.691 122.633 119.914 0.046 0.000 2.508 96 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 96 V C 0.770 176.876 176.094 0.020 0.000 1.041 96 V CA -0.089 62.228 62.300 0.028 0.000 1.016 96 V CB -0.563 31.275 31.823 0.026 0.000 0.984 96 V HN 1.350 nan 8.190 nan 0.000 0.478 97 C N 0.000 119.308 119.300 0.014 0.000 2.653 97 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 97 C CA 0.000 59.024 59.018 0.010 0.000 1.963 97 C CB 0.000 27.746 27.740 0.010 0.000 2.134 97 C HN 0.000 nan 8.230 nan 0.000 0.568