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 1ffp_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.307 55.300 0.012 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 0.830 121.426 120.570 0.044 0.000 4.481 1 I HA 0.139 4.359 4.170 0.084 0.000 0.353 1 I C 0.211 176.451 176.117 0.206 0.000 1.296 1 I CA -0.025 61.328 61.300 0.088 0.000 1.228 1 I CB 0.519 38.585 38.000 0.111 0.000 1.725 1 I HN 0.355 nan 8.210 nan 0.000 0.608 2 Q N 2.026 121.922 119.800 0.159 0.000 3.022 2 Q HA 0.633 5.024 4.340 0.084 0.000 0.313 2 Q C -0.970 175.160 176.000 0.216 0.000 1.018 2 Q CA -0.816 55.149 55.803 0.269 0.000 0.799 2 Q CB 2.995 31.881 28.738 0.247 0.000 1.498 2 Q HN 0.074 nan 8.270 nan 0.000 0.494 3 K N 0.151 120.729 120.400 0.296 0.000 2.584 3 K HA 0.192 4.562 4.320 0.084 0.000 0.260 3 K C -1.475 175.260 176.600 0.224 0.000 0.949 3 K CA -0.161 56.253 56.287 0.211 0.000 0.888 3 K CB 1.934 34.536 32.500 0.171 0.000 1.330 3 K HN 0.682 nan 8.250 nan 0.000 0.432 4 T N 6.438 121.092 114.554 0.168 0.000 2.778 4 T HA 0.046 4.446 4.350 0.084 0.000 0.282 4 T C -2.246 172.517 174.700 0.104 0.000 0.983 4 T CA -0.253 61.929 62.100 0.138 0.000 1.193 4 T CB 0.071 68.999 68.868 0.100 0.000 0.938 4 T HN 0.352 nan 8.240 nan 0.000 0.523 5 P HA 0.080 nan 4.420 nan 0.000 0.269 5 P C -0.633 176.694 177.300 0.045 0.000 1.209 5 P CA -0.383 62.745 63.100 0.046 0.000 0.776 5 P CB 0.701 32.329 31.700 -0.120 0.000 0.876 6 Q N 2.284 122.118 119.800 0.057 0.000 2.316 6 Q HA 0.533 4.924 4.340 0.084 0.000 0.264 6 Q C -0.060 175.960 176.000 0.034 0.000 0.987 6 Q CA -0.570 55.260 55.803 0.044 0.000 0.852 6 Q CB 1.935 30.699 28.738 0.043 0.000 1.287 6 Q HN 0.490 nan 8.270 nan 0.000 0.448 7 I N 1.357 121.958 120.570 0.051 0.000 2.530 7 I HA 0.346 4.566 4.170 0.084 0.000 0.297 7 I C -0.101 176.096 176.117 0.134 0.000 1.011 7 I CA -0.575 60.768 61.300 0.072 0.000 1.107 7 I CB 1.887 39.910 38.000 0.038 0.000 1.285 7 I HN 0.282 nan 8.210 nan 0.000 0.436 8 Q N 4.757 124.688 119.800 0.218 0.000 2.350 8 Q HA 0.430 4.820 4.340 0.084 0.000 0.255 8 Q C -1.583 174.670 176.000 0.420 0.000 0.951 8 Q CA -0.482 55.505 55.803 0.306 0.000 0.751 8 Q CB 2.748 31.688 28.738 0.337 0.000 1.296 8 Q HN 0.453 nan 8.270 nan 0.000 0.453 9 V N 4.494 124.607 119.914 0.332 0.000 2.481 9 V HA 0.593 4.764 4.120 0.084 0.000 0.286 9 V C -0.739 175.608 176.094 0.421 0.000 1.042 9 V CA -0.324 62.113 62.300 0.228 0.000 0.928 9 V CB 0.430 32.349 31.823 0.160 0.000 0.986 9 V HN 0.704 nan 8.190 nan 0.000 0.462 10 Y N 1.171 121.461 120.300 -0.016 0.000 2.687 10 Y HA 0.614 5.214 4.550 0.083 0.000 0.338 10 Y C -0.440 175.333 175.900 -0.212 0.000 1.189 10 Y CA -1.281 56.855 58.100 0.060 0.000 1.097 10 Y CB 0.604 39.139 38.460 0.124 0.000 1.342 10 Y HN 0.596 nan 8.280 nan 0.000 0.461 11 S N 1.933 117.619 115.700 -0.023 0.000 2.586 11 S HA 0.417 4.938 4.470 0.084 0.000 0.274 11 S C 0.865 175.468 174.600 0.005 0.000 1.281 11 S CA -0.358 57.748 58.200 -0.155 0.000 1.035 11 S CB 2.065 65.349 63.200 0.139 0.000 0.962 11 S HN 1.063 nan 8.310 nan 0.000 0.512 12 R N 1.058 121.463 120.500 -0.159 0.000 2.070 12 R HA -0.064 4.326 4.340 0.084 0.000 0.233 12 R C 0.107 176.275 176.300 -0.220 0.000 1.137 12 R CA 1.127 57.081 56.100 -0.243 0.000 0.945 12 R CB -0.294 29.695 30.300 -0.518 0.000 0.845 12 R HN 0.794 nan 8.270 nan 0.000 0.430 13 H N 1.022 120.149 119.070 0.095 0.000 2.472 13 H HA 0.271 4.877 4.556 0.085 0.000 0.335 13 H C -2.200 173.209 175.328 0.134 0.000 1.136 13 H CA -2.933 53.170 56.048 0.092 0.000 1.264 13 H CB 0.905 30.705 29.762 0.063 0.000 1.486 13 H HN 0.221 nan 8.280 nan 0.000 0.517 14 P HA -0.034 nan 4.420 nan 0.000 0.260 14 P C -2.456 174.974 177.300 0.217 0.000 1.172 14 P CA -0.787 62.433 63.100 0.200 0.000 0.760 14 P CB -0.351 31.430 31.700 0.135 0.000 0.773 15 P HA 0.018 nan 4.420 nan 0.000 0.260 15 P C -0.471 176.920 177.300 0.151 0.000 1.185 15 P CA 0.793 64.073 63.100 0.300 0.000 0.763 15 P CB 0.441 32.416 31.700 0.458 0.000 0.776 16 E N 2.816 123.069 120.200 0.087 0.000 2.267 16 E HA 0.193 4.593 4.350 0.084 0.000 0.248 16 E C -0.413 176.186 176.600 -0.002 0.000 0.899 16 E CA -0.669 55.753 56.400 0.036 0.000 0.764 16 E CB 0.681 30.393 29.700 0.020 0.000 1.227 16 E HN 0.420 nan 8.360 nan 0.000 0.421 17 N N 1.682 120.390 118.700 0.012 0.000 2.131 17 N HA -0.139 4.652 4.740 0.084 0.000 0.276 17 N C 1.174 176.672 175.510 -0.020 0.000 1.295 17 N CA 1.376 54.427 53.050 0.001 0.000 0.818 17 N CB 0.322 38.819 38.487 0.016 0.000 1.049 17 N HN 0.846 nan 8.380 nan 0.000 0.484 18 G N 2.343 111.120 108.800 -0.039 0.000 2.708 18 G HA2 -0.359 3.652 3.960 0.084 0.000 0.229 18 G HA3 -0.359 3.652 3.960 0.084 0.000 0.229 18 G C -0.014 174.849 174.900 -0.063 0.000 1.236 18 G CA -0.018 45.058 45.100 -0.040 0.000 0.749 18 G HN 0.556 nan 8.290 nan 0.000 0.515 19 K N 2.385 122.750 120.400 -0.059 0.000 2.448 19 K HA 0.336 4.706 4.320 0.084 0.000 0.278 19 K C -2.017 174.520 176.600 -0.104 0.000 1.009 19 K CA -1.096 55.155 56.287 -0.061 0.000 0.995 19 K CB 0.543 33.020 32.500 -0.038 0.000 0.917 19 K HN 0.211 nan 8.250 nan 0.000 0.481 20 P HA -0.040 nan 4.420 nan 0.000 0.272 20 P C -0.616 176.644 177.300 -0.067 0.000 1.243 20 P CA 0.136 63.186 63.100 -0.082 0.000 0.803 20 P CB 0.472 32.159 31.700 -0.022 0.000 0.974 21 N N -1.030 117.664 118.700 -0.010 0.000 4.409 21 N HA 0.220 5.010 4.740 0.084 0.000 0.208 21 N C -1.940 173.760 175.510 0.316 0.000 1.233 21 N CA -0.436 52.705 53.050 0.152 0.000 0.881 21 N CB 0.508 39.031 38.487 0.061 0.000 1.507 21 N HN 0.121 nan 8.380 nan 0.000 0.511 22 I N 1.879 122.568 120.570 0.199 0.000 2.354 22 I HA 0.340 4.561 4.170 0.084 0.000 0.292 22 I C -0.251 175.693 176.117 -0.289 0.000 0.989 22 I CA -0.881 60.428 61.300 0.014 0.000 1.188 22 I CB 1.446 39.400 38.000 -0.077 0.000 1.342 22 I HN 0.371 nan 8.210 nan 0.000 0.457 23 L N 8.326 129.198 121.223 -0.586 0.000 2.292 23 L HA 0.426 4.817 4.340 0.084 0.000 0.284 23 L C -0.421 176.088 176.870 -0.602 0.000 1.065 23 L CA 0.156 54.390 54.840 -1.010 0.000 0.806 23 L CB 0.472 41.719 42.059 -1.353 0.000 1.175 23 L HN 0.499 nan 8.230 nan 0.000 0.431 24 N N 3.370 121.632 118.700 -0.730 0.000 2.370 24 N HA 0.411 5.201 4.740 0.084 0.000 0.303 24 N C -1.486 173.715 175.510 -0.514 0.000 1.103 24 N CA -0.358 52.313 53.050 -0.633 0.000 0.848 24 N CB 1.963 39.826 38.487 -1.039 0.000 1.235 24 N HN 0.597 nan 8.380 nan 0.000 0.496 25 c N 3.270 121.750 118.600 -0.200 0.000 2.455 25 c HA 0.349 4.970 4.570 0.084 0.000 0.321 25 c C -0.999 173.180 174.090 0.149 0.000 1.102 25 c CA -0.747 55.560 56.329 -0.035 0.000 1.413 25 c CB -1.392 41.087 42.510 -0.052 0.000 1.952 25 c HN 0.664 nan 8.230 nan 0.000 0.428 26 Y N 6.018 126.392 120.300 0.123 0.000 2.477 26 Y HA 0.590 5.189 4.550 0.082 0.000 0.349 26 Y C -0.246 175.759 175.900 0.174 0.000 0.977 26 Y CA -0.246 57.975 58.100 0.201 0.000 1.214 26 Y CB 0.796 39.447 38.460 0.320 0.000 1.124 26 Y HN 0.531 nan 8.280 nan 0.000 0.521 27 V N 6.094 126.011 119.914 0.005 0.000 2.472 27 V HA 0.619 4.790 4.120 0.084 0.000 0.290 27 V C 0.120 176.234 176.094 0.033 0.000 1.037 27 V CA -0.461 61.821 62.300 -0.030 0.000 0.908 27 V CB 1.449 33.201 31.823 -0.118 0.000 0.985 27 V HN 0.820 nan 8.190 nan 0.000 0.454 28 T N 2.441 117.042 114.554 0.078 0.000 2.816 28 T HA 0.502 4.902 4.350 0.084 0.000 0.299 28 T C -0.324 174.489 174.700 0.188 0.000 1.230 28 T CA -0.053 62.109 62.100 0.104 0.000 1.007 28 T CB 1.744 70.472 68.868 -0.233 0.000 1.289 28 T HN 0.601 nan 8.240 nan 0.000 0.508 29 Q N -0.426 119.427 119.800 0.089 0.000 2.424 29 Q HA -0.119 4.272 4.340 0.084 0.000 0.234 29 Q C -0.542 175.540 176.000 0.136 0.000 0.748 29 Q CA 1.557 57.409 55.803 0.083 0.000 1.286 29 Q CB -2.429 26.355 28.738 0.078 0.000 1.494 29 Q HN 0.625 nan 8.270 nan 0.000 0.683 30 F N -1.703 118.273 119.950 0.043 0.000 2.450 30 F HA 0.885 5.466 4.527 0.090 0.000 0.328 30 F C 0.208 176.148 175.800 0.233 0.000 1.068 30 F CA -0.795 57.181 58.000 -0.039 0.000 1.007 30 F CB 1.436 40.164 39.000 -0.453 0.000 1.251 30 F HN 0.060 nan 8.300 nan 0.000 0.492 31 H N 0.087 119.376 119.070 0.365 0.000 3.120 31 H HA 0.287 4.890 4.556 0.079 0.000 0.314 31 H C -3.296 172.342 175.328 0.517 0.000 1.151 31 H CA -1.611 54.669 56.048 0.386 0.000 1.404 31 H CB 2.386 32.310 29.762 0.271 0.000 2.031 31 H HN 0.375 nan 8.280 nan 0.000 0.513 32 P HA 0.094 nan 4.420 nan 0.000 0.271 32 P C -2.327 174.857 177.300 -0.193 0.000 1.244 32 P CA -1.026 61.989 63.100 -0.141 0.000 0.793 32 P CB 0.325 32.039 31.700 0.022 0.000 0.984 33 P HA 0.047 nan 4.420 nan 0.000 0.235 33 P C -0.742 176.273 177.300 -0.475 0.000 1.725 33 P CA 0.607 63.229 63.100 -0.798 0.000 0.894 33 P CB -0.282 30.366 31.700 -1.754 0.000 1.704 34 H N 0.553 119.628 119.070 0.008 0.000 2.539 34 H HA 0.516 5.125 4.556 0.088 0.000 0.332 34 H C -0.117 175.247 175.328 0.060 0.000 1.031 34 H CA -0.625 55.411 56.048 -0.020 0.000 1.206 34 H CB 2.148 31.869 29.762 -0.069 0.000 1.446 34 H HN 0.174 nan 8.280 nan 0.000 0.496 35 I N 1.645 122.262 120.570 0.078 0.000 2.841 35 I HA 0.152 4.373 4.170 0.084 0.000 0.298 35 I C -1.047 175.034 176.117 -0.061 0.000 1.304 35 I CA -0.506 60.783 61.300 -0.018 0.000 1.019 35 I CB 3.137 40.912 38.000 -0.375 0.000 1.282 35 I HN 0.490 nan 8.210 nan 0.000 0.432 36 E N 6.791 126.952 120.200 -0.065 0.000 2.155 36 E HA 0.585 4.986 4.350 0.084 0.000 0.264 36 E C -1.581 174.968 176.600 -0.086 0.000 0.886 36 E CA -0.549 55.812 56.400 -0.063 0.000 0.752 36 E CB 1.521 31.195 29.700 -0.043 0.000 1.133 36 E HN 0.399 nan 8.360 nan 0.000 0.414 37 I N 3.397 123.913 120.570 -0.089 0.000 2.465 37 I HA 0.320 4.541 4.170 0.084 0.000 0.291 37 I C -0.303 175.769 176.117 -0.076 0.000 1.014 37 I CA -0.651 60.593 61.300 -0.092 0.000 1.093 37 I CB 1.920 39.858 38.000 -0.103 0.000 1.267 37 I HN 0.397 nan 8.210 nan 0.000 0.431 38 Q N 5.992 125.748 119.800 -0.073 0.000 2.423 38 Q HA 0.652 5.043 4.340 0.084 0.000 0.278 38 Q C -1.302 174.655 176.000 -0.071 0.000 1.097 38 Q CA -0.916 54.847 55.803 -0.066 0.000 0.809 38 Q CB 3.458 32.163 28.738 -0.055 0.000 1.391 38 Q HN 0.536 nan 8.270 nan 0.000 0.428 39 M N 3.324 122.886 119.600 -0.064 0.000 2.125 39 M HA 0.435 4.966 4.480 0.084 0.000 0.321 39 M C -1.067 175.210 176.300 -0.039 0.000 0.983 39 M CA -0.463 54.801 55.300 -0.060 0.000 0.934 39 M CB 0.921 33.480 32.600 -0.067 0.000 1.542 39 M HN 0.359 nan 8.290 nan 0.000 0.424 40 L N 2.831 124.027 121.223 -0.044 0.000 2.357 40 L HA 0.556 4.946 4.340 0.084 0.000 0.273 40 L C 0.139 176.964 176.870 -0.075 0.000 1.080 40 L CA -0.631 54.183 54.840 -0.043 0.000 0.803 40 L CB 1.056 43.092 42.059 -0.038 0.000 1.174 40 L HN 0.651 nan 8.230 nan 0.000 0.443 41 K N 3.269 123.589 120.400 -0.133 0.000 2.579 41 K HA 0.237 4.608 4.320 0.084 0.000 0.225 41 K C -0.751 175.738 176.600 -0.184 0.000 0.992 41 K CA -0.391 55.697 56.287 -0.331 0.000 1.018 41 K CB 0.285 32.594 32.500 -0.318 0.000 1.249 41 K HN 0.699 nan 8.250 nan 0.000 0.489 42 N N 2.939 121.570 118.700 -0.114 0.000 2.806 42 N HA -0.162 4.629 4.740 0.084 0.000 0.248 42 N C 0.500 176.016 175.510 0.011 0.000 1.081 42 N CA 1.084 54.119 53.050 -0.025 0.000 0.680 42 N CB -1.177 37.281 38.487 -0.048 0.000 0.941 42 N HN 1.061 nan 8.380 nan 0.000 0.554 43 G N -0.077 108.755 108.800 0.054 0.000 2.270 43 G HA2 -0.402 3.608 3.960 0.084 0.000 0.268 43 G HA3 -0.402 3.608 3.960 0.084 0.000 0.268 43 G C 0.133 175.039 174.900 0.010 0.000 0.982 43 G CA 1.300 46.431 45.100 0.052 0.000 0.628 43 G HN 0.653 nan 8.290 nan 0.000 0.544 44 K N 1.289 121.682 120.400 -0.011 0.000 2.285 44 K HA 0.393 4.764 4.320 0.084 0.000 0.286 44 K C 0.863 177.446 176.600 -0.027 0.000 1.072 44 K CA -0.627 55.648 56.287 -0.019 0.000 0.913 44 K CB 0.365 32.851 32.500 -0.024 0.000 1.067 44 K HN 0.274 nan 8.250 nan 0.000 0.479 45 K N 5.057 125.444 120.400 -0.022 0.000 2.550 45 K HA -0.069 4.302 4.320 0.084 0.000 0.280 45 K C -0.601 175.985 176.600 -0.022 0.000 0.987 45 K CA 0.295 56.567 56.287 -0.025 0.000 1.048 45 K CB 0.335 32.822 32.500 -0.023 0.000 0.879 45 K HN 0.574 nan 8.250 nan 0.000 0.491 46 I N 7.744 128.301 120.570 -0.021 0.000 2.331 46 I HA 0.207 4.427 4.170 0.084 0.000 0.292 46 I C -1.373 174.736 176.117 -0.013 0.000 0.998 46 I CA -2.338 58.958 61.300 -0.007 0.000 1.267 46 I CB 1.356 39.362 38.000 0.011 0.000 1.386 46 I HN 0.734 nan 8.210 nan 0.000 0.476 47 P HA 0.024 nan 4.420 nan 0.000 0.296 47 P C -0.802 176.487 177.300 -0.018 0.000 1.295 47 P CA -0.478 62.614 63.100 -0.013 0.000 0.754 47 P CB 0.239 31.936 31.700 -0.006 0.000 1.311 48 K N -1.320 119.067 120.400 -0.021 0.000 4.226 48 K HA -0.097 4.273 4.320 0.084 0.000 0.274 48 K C -0.552 176.019 176.600 -0.049 0.000 0.782 48 K CA 0.065 56.335 56.287 -0.030 0.000 0.692 48 K CB -1.801 30.690 32.500 -0.015 0.000 1.843 48 K HN 0.141 nan 8.250 nan 0.000 0.420 49 V N 2.203 122.074 119.914 -0.071 0.000 2.311 49 V HA 0.063 4.233 4.120 0.084 0.000 0.275 49 V C 0.620 176.609 176.094 -0.174 0.000 1.022 49 V CA -0.542 61.692 62.300 -0.111 0.000 0.830 49 V CB 1.136 32.902 31.823 -0.095 0.000 1.012 49 V HN 0.377 nan 8.190 nan 0.000 0.452 50 E N 4.841 124.871 120.200 -0.283 0.000 2.414 50 E HA 0.187 4.588 4.350 0.084 0.000 0.263 50 E C -0.352 175.955 176.600 -0.488 0.000 1.000 50 E CA -0.023 56.123 56.400 -0.423 0.000 0.914 50 E CB 0.560 29.890 29.700 -0.617 0.000 0.948 50 E HN 0.427 nan 8.360 nan 0.000 0.444 51 M N 2.271 121.720 119.600 -0.251 0.000 2.268 51 M HA 0.190 4.720 4.480 0.084 0.000 0.344 51 M C 0.193 176.480 176.300 -0.022 0.000 1.106 51 M CA -0.551 54.677 55.300 -0.119 0.000 1.010 51 M CB 1.298 33.863 32.600 -0.058 0.000 1.649 51 M HN 0.499 nan 8.290 nan 0.000 0.443 52 S N 1.629 117.389 115.700 0.099 0.000 2.652 52 S HA 0.407 4.927 4.470 0.084 0.000 0.267 52 S C -0.167 174.497 174.600 0.106 0.000 1.201 52 S CA -0.708 57.597 58.200 0.175 0.000 0.996 52 S CB 0.856 64.199 63.200 0.239 0.000 1.054 52 S HN 0.605 nan 8.310 nan 0.000 0.561 53 D N 0.661 121.119 120.400 0.096 0.000 2.302 53 D HA 0.253 4.943 4.640 0.084 0.000 0.248 53 D C -0.107 176.223 176.300 0.050 0.000 1.094 53 D CA -0.065 53.971 54.000 0.061 0.000 0.897 53 D CB 1.102 41.931 40.800 0.048 0.000 1.200 53 D HN 0.571 nan 8.370 nan 0.000 0.429 54 M N 1.049 120.669 119.600 0.033 0.000 2.247 54 M HA 0.234 4.765 4.480 0.084 0.000 0.326 54 M C -0.582 175.666 176.300 -0.087 0.000 1.134 54 M CA 0.474 55.779 55.300 0.008 0.000 1.136 54 M CB 0.591 33.227 32.600 0.060 0.000 1.454 54 M HN 0.233 nan 8.290 nan 0.000 0.467 55 S N 1.787 117.296 115.700 -0.318 0.000 2.615 55 S HA 0.719 5.239 4.470 0.084 0.000 0.269 55 S C -1.591 172.648 174.600 -0.601 0.000 1.161 55 S CA -0.781 57.118 58.200 -0.501 0.000 0.817 55 S CB 1.522 64.265 63.200 -0.761 0.000 1.131 55 S HN 0.669 nan 8.310 nan 0.000 0.467 56 F N -0.593 119.092 119.950 -0.441 0.000 2.588 56 F HA 0.881 5.433 4.527 0.043 0.000 0.310 56 F C -0.233 175.555 175.800 -0.021 0.000 1.082 56 F CA -0.778 56.988 58.000 -0.390 0.000 0.929 56 F CB 0.826 39.218 39.000 -1.014 0.000 1.254 56 F HN 0.432 nan 8.300 nan 0.000 0.455 57 S N 1.258 117.109 115.700 0.251 0.000 2.645 57 S HA 0.198 4.718 4.470 0.084 0.000 0.266 57 S C 0.938 175.547 174.600 0.015 0.000 1.258 57 S CA -0.608 57.647 58.200 0.092 0.000 0.990 57 S CB 0.964 64.190 63.200 0.042 0.000 0.967 57 S HN 0.821 nan 8.310 nan 0.000 0.556 58 K N 0.680 121.004 120.400 -0.127 0.000 2.574 58 K HA -0.088 4.283 4.320 0.084 0.000 0.193 58 K C 0.316 176.676 176.600 -0.400 0.000 1.035 58 K CA 1.229 57.347 56.287 -0.281 0.000 0.982 58 K CB -0.347 32.008 32.500 -0.242 0.000 0.795 58 K HN 0.602 nan 8.250 nan 0.000 0.491 59 D N -0.602 119.671 120.400 -0.210 0.000 2.342 59 D HA -0.094 4.597 4.640 0.084 0.000 0.221 59 D C -0.046 176.255 176.300 0.001 0.000 1.101 59 D CA -0.350 53.552 54.000 -0.163 0.000 0.837 59 D CB -0.414 40.357 40.800 -0.049 0.000 0.938 59 D HN 0.520 nan 8.370 nan 0.000 0.508 60 W N 0.329 121.640 121.300 0.019 0.000 1.133 60 W HA -0.324 4.362 4.660 0.044 0.000 0.228 60 W C 0.859 177.231 176.519 -0.245 0.000 0.949 60 W CA 0.585 57.855 57.345 -0.125 0.000 0.374 60 W CB -2.095 27.254 29.460 -0.186 0.000 1.948 60 W HN 0.174 nan 8.180 nan 0.000 1.281 61 S N 1.045 116.809 115.700 0.107 0.000 2.580 61 S HA 0.476 4.997 4.470 0.084 0.000 0.266 61 S C -0.360 174.142 174.600 -0.162 0.000 1.354 61 S CA -0.253 57.976 58.200 0.048 0.000 1.008 61 S CB 0.685 63.927 63.200 0.071 0.000 0.898 61 S HN 0.084 nan 8.310 nan 0.000 0.555 62 F N 0.637 120.371 119.950 -0.360 0.000 2.483 62 F HA 0.658 5.234 4.527 0.081 0.000 0.329 62 F C -0.009 175.347 175.800 -0.741 0.000 1.064 62 F CA -0.902 56.764 58.000 -0.555 0.000 0.986 62 F CB 1.245 39.769 39.000 -0.794 0.000 1.218 62 F HN 0.746 nan 8.300 nan 0.000 0.484 63 Y N 0.195 120.396 120.300 -0.166 0.000 2.581 63 Y HA 0.873 5.474 4.550 0.084 0.000 0.345 63 Y C -1.357 174.674 175.900 0.220 0.000 1.036 63 Y CA -1.909 56.194 58.100 0.004 0.000 1.042 63 Y CB 1.636 40.052 38.460 -0.073 0.000 1.289 63 Y HN 0.649 nan 8.280 nan 0.000 0.471 64 I N 1.739 122.546 120.570 0.395 0.000 2.947 64 I HA 0.474 4.694 4.170 0.084 0.000 0.301 64 I C -2.268 174.058 176.117 0.349 0.000 1.453 64 I CA -1.146 60.345 61.300 0.319 0.000 0.984 64 I CB 2.435 40.605 38.000 0.283 0.000 1.333 64 I HN 0.773 nan 8.210 nan 0.000 0.475 65 L N 5.887 127.310 121.223 0.334 0.000 2.316 65 L HA 0.805 5.196 4.340 0.084 0.000 0.280 65 L C -0.455 176.576 176.870 0.269 0.000 1.006 65 L CA -0.043 55.009 54.840 0.353 0.000 0.836 65 L CB 1.185 43.451 42.059 0.346 0.000 1.221 65 L HN 0.608 nan 8.230 nan 0.000 0.418 66 A N 3.988 126.898 122.820 0.151 0.000 2.310 66 A HA 0.753 5.123 4.320 0.084 0.000 0.299 66 A C -1.016 176.588 177.584 0.033 0.000 1.147 66 A CA -0.047 51.997 52.037 0.012 0.000 0.818 66 A CB 0.109 19.086 19.000 -0.039 0.000 1.096 66 A HN 0.997 nan 8.150 nan 0.000 0.495 67 H N -1.653 117.366 119.070 -0.087 0.000 3.068 67 H HA 0.807 5.413 4.556 0.083 0.000 0.342 67 H C -0.800 174.462 175.328 -0.111 0.000 1.284 67 H CA -0.127 55.837 56.048 -0.140 0.000 1.181 67 H CB 1.265 30.940 29.762 -0.146 0.000 1.898 67 H HN 0.648 nan 8.280 nan 0.000 0.540 68 T N 0.518 115.052 114.554 -0.033 0.000 2.840 68 T HA 0.336 4.736 4.350 0.084 0.000 0.317 68 T C -1.298 173.406 174.700 0.007 0.000 1.401 68 T CA -0.831 61.255 62.100 -0.023 0.000 1.028 68 T CB 1.560 70.401 68.868 -0.046 0.000 1.317 68 T HN 0.725 nan 8.240 nan 0.000 0.495 69 E N 1.804 122.043 120.200 0.066 0.000 2.354 69 E HA 0.557 4.958 4.350 0.084 0.000 0.269 69 E C -0.359 176.372 176.600 0.219 0.000 1.036 69 E CA -0.155 56.320 56.400 0.126 0.000 0.876 69 E CB 0.496 30.253 29.700 0.095 0.000 1.009 69 E HN 0.451 nan 8.360 nan 0.000 0.416 70 F N -1.148 118.749 119.950 -0.090 0.000 3.305 70 F HA 0.782 5.360 4.527 0.085 0.000 0.330 70 F C -1.132 174.602 175.800 -0.110 0.000 1.233 70 F CA -1.187 56.758 58.000 -0.092 0.000 0.962 70 F CB 0.967 39.796 39.000 -0.286 0.000 1.540 70 F HN 0.187 nan 8.300 nan 0.000 0.524 71 T N 2.647 116.624 114.554 -0.961 0.000 3.933 71 T HA 0.382 4.783 4.350 0.084 0.000 0.357 71 T C -3.093 171.148 174.700 -0.765 0.000 1.077 71 T CA -0.676 60.893 62.100 -0.884 0.000 1.082 71 T CB 1.980 70.680 68.868 -0.281 0.000 1.158 71 T HN 0.587 nan 8.240 nan 0.000 0.472 72 P HA 0.463 nan 4.420 nan 0.000 0.273 72 P C -0.759 176.568 177.300 0.045 0.000 1.250 72 P CA -0.198 62.843 63.100 -0.099 0.000 0.793 72 P CB 0.527 32.337 31.700 0.184 0.000 1.011 73 T N -3.418 111.240 114.554 0.173 0.000 4.412 73 T HA 0.101 4.502 4.350 0.084 0.000 0.341 73 T C 0.544 175.324 174.700 0.133 0.000 0.789 73 T CA -0.725 61.450 62.100 0.124 0.000 0.944 73 T CB -0.096 68.840 68.868 0.113 0.000 1.145 73 T HN 0.487 nan 8.240 nan 0.000 0.464 74 E N 1.742 121.996 120.200 0.090 0.000 2.980 74 E HA -0.413 3.988 4.350 0.084 0.000 0.225 74 E C 1.490 178.139 176.600 0.080 0.000 0.998 74 E CA 3.073 59.514 56.400 0.068 0.000 1.773 74 E CB -0.978 28.749 29.700 0.045 0.000 1.664 74 E HN 0.964 nan 8.360 nan 0.000 0.401 75 T N -2.608 112.000 114.554 0.091 0.000 3.040 75 T HA 0.126 4.527 4.350 0.084 0.000 0.266 75 T C 0.163 174.931 174.700 0.114 0.000 1.005 75 T CA -0.264 61.887 62.100 0.085 0.000 0.906 75 T CB 0.428 69.327 68.868 0.051 0.000 1.082 75 T HN -0.049 nan 8.240 nan 0.000 0.531 76 D N 3.267 123.773 120.400 0.178 0.000 2.402 76 D HA 0.117 4.807 4.640 0.084 0.000 0.235 76 D C -0.273 176.204 176.300 0.295 0.000 1.226 76 D CA 0.238 54.352 54.000 0.191 0.000 0.918 76 D CB 1.154 42.114 40.800 0.265 0.000 1.043 76 D HN 0.281 nan 8.370 nan 0.000 0.506 77 T N 2.961 117.606 114.554 0.152 0.000 2.851 77 T HA 0.188 4.589 4.350 0.084 0.000 0.298 77 T C -0.580 174.196 174.700 0.127 0.000 0.977 77 T CA -0.020 62.227 62.100 0.246 0.000 1.126 77 T CB 0.207 69.171 68.868 0.160 0.000 0.916 77 T HN 0.155 nan 8.240 nan 0.000 0.529 78 Y N 2.189 122.718 120.300 0.382 0.000 2.587 78 Y HA 0.773 5.374 4.550 0.084 0.000 0.337 78 Y C 0.522 176.571 175.900 0.248 0.000 1.065 78 Y CA -0.774 57.492 58.100 0.277 0.000 1.126 78 Y CB 2.093 40.678 38.460 0.208 0.000 1.279 78 Y HN 0.996 nan 8.280 nan 0.000 0.489 79 A N -0.103 122.818 122.820 0.168 0.000 2.540 79 A HA 0.647 5.017 4.320 0.084 0.000 0.291 79 A C -1.979 175.538 177.584 -0.111 0.000 1.083 79 A CA -0.738 51.249 52.037 -0.082 0.000 0.650 79 A CB 0.986 19.679 19.000 -0.512 0.000 1.292 79 A HN 0.824 nan 8.150 nan 0.000 0.435 80 c N 0.330 118.833 118.600 -0.161 0.000 2.441 80 c HA 0.876 5.496 4.570 0.084 0.000 0.318 80 c C -0.212 173.797 174.090 -0.136 0.000 1.222 80 c CA -0.391 55.868 56.329 -0.118 0.000 1.474 80 c CB 0.732 43.196 42.510 -0.077 0.000 2.125 80 c HN 0.923 nan 8.230 nan 0.000 0.479 81 R N 4.348 124.783 120.500 -0.109 0.000 2.480 81 R HA 0.804 5.195 4.340 0.084 0.000 0.306 81 R C -1.722 174.531 176.300 -0.077 0.000 0.958 81 R CA -0.327 55.717 56.100 -0.094 0.000 0.861 81 R CB 1.579 31.830 30.300 -0.083 0.000 1.171 81 R HN 0.637 nan 8.270 nan 0.000 0.445 82 V N 4.356 124.229 119.914 -0.069 0.000 2.604 82 V HA 0.451 4.621 4.120 0.084 0.000 0.305 82 V C -0.668 175.401 176.094 -0.042 0.000 1.043 82 V CA -0.785 61.471 62.300 -0.074 0.000 0.888 82 V CB 1.971 33.734 31.823 -0.099 0.000 0.995 82 V HN 0.679 nan 8.190 nan 0.000 0.429 83 K N 3.149 123.529 120.400 -0.033 0.000 2.426 83 K HA 0.645 5.015 4.320 0.084 0.000 0.254 83 K C -1.710 174.923 176.600 0.054 0.000 0.936 83 K CA -0.631 55.658 56.287 0.003 0.000 0.801 83 K CB 1.511 34.002 32.500 -0.014 0.000 1.139 83 K HN 0.908 nan 8.250 nan 0.000 0.424 84 H N 1.802 120.845 119.070 -0.046 0.000 2.865 84 H HA 0.218 4.824 4.556 0.083 0.000 0.362 84 H C -0.627 174.709 175.328 0.013 0.000 1.114 84 H CA -0.533 55.500 56.048 -0.026 0.000 1.208 84 H CB 1.629 31.373 29.762 -0.030 0.000 1.727 84 H HN 0.638 nan 8.280 nan 0.000 0.534 85 D N 2.460 122.591 120.400 -0.449 0.000 2.413 85 D HA -0.059 4.632 4.640 0.084 0.000 0.262 85 D C 0.746 176.941 176.300 -0.175 0.000 1.254 85 D CA 1.063 54.905 54.000 -0.264 0.000 0.942 85 D CB -0.022 40.637 40.800 -0.235 0.000 0.937 85 D HN 0.523 nan 8.370 nan 0.000 0.508 86 S N -1.433 114.237 115.700 -0.049 0.000 2.604 86 S HA 0.109 4.630 4.470 0.084 0.000 0.235 86 S C 0.663 175.330 174.600 0.111 0.000 1.043 86 S CA -0.521 57.750 58.200 0.118 0.000 0.997 86 S CB 0.273 63.693 63.200 0.367 0.000 0.956 86 S HN 0.139 nan 8.310 nan 0.000 0.535 87 M N 0.718 120.375 119.600 0.094 0.000 2.383 87 M HA 0.827 5.358 4.480 0.084 0.000 0.325 87 M C 0.691 177.014 176.300 0.038 0.000 1.092 87 M CA -0.765 54.577 55.300 0.070 0.000 0.961 87 M CB 1.761 34.409 32.600 0.079 0.000 1.672 87 M HN -0.043 nan 8.290 nan 0.000 0.438 88 A N 1.363 124.201 122.820 0.030 0.000 2.178 88 A HA -0.008 4.362 4.320 0.084 0.000 0.218 88 A C 0.604 178.197 177.584 0.015 0.000 1.157 88 A CA 1.305 53.353 52.037 0.018 0.000 0.689 88 A CB -0.331 18.679 19.000 0.017 0.000 0.787 88 A HN 0.885 nan 8.150 nan 0.000 0.465 89 E N -0.670 119.542 120.200 0.020 0.000 2.375 89 E HA 0.354 4.755 4.350 0.084 0.000 0.280 89 E C -3.494 173.116 176.600 0.017 0.000 0.972 89 E CA -2.186 54.223 56.400 0.015 0.000 0.782 89 E CB 0.409 30.119 29.700 0.017 0.000 1.229 89 E HN 0.020 nan 8.360 nan 0.000 0.439 90 P HA 0.106 nan 4.420 nan 0.000 0.266 90 P C -0.643 176.659 177.300 0.003 0.000 1.195 90 P CA -0.057 63.044 63.100 0.002 0.000 0.768 90 P CB 0.883 32.578 31.700 -0.009 0.000 0.838 91 K N 1.495 121.894 120.400 -0.003 0.000 2.183 91 K HA 0.384 4.754 4.320 0.084 0.000 0.274 91 K C -0.671 175.911 176.600 -0.031 0.000 1.009 91 K CA -0.354 55.932 56.287 -0.002 0.000 0.888 91 K CB 0.708 33.211 32.500 0.005 0.000 1.078 91 K HN 0.354 nan 8.250 nan 0.000 0.459 92 T N 3.314 117.846 114.554 -0.037 0.000 2.815 92 T HA 0.289 4.690 4.350 0.084 0.000 0.289 92 T C -0.956 173.653 174.700 -0.151 0.000 1.000 92 T CA -0.763 61.263 62.100 -0.123 0.000 0.958 92 T CB 0.998 69.787 68.868 -0.132 0.000 0.944 92 T HN 0.432 nan 8.240 nan 0.000 0.442 93 V N 1.803 121.605 119.914 -0.187 0.000 2.495 93 V HA 0.713 4.883 4.120 0.084 0.000 0.298 93 V C -1.346 174.627 176.094 -0.202 0.000 1.031 93 V CA -1.074 61.169 62.300 -0.095 0.000 0.871 93 V CB 0.811 32.646 31.823 0.020 0.000 0.988 93 V HN 0.737 nan 8.190 nan 0.000 0.432 94 Y N 3.124 123.498 120.300 0.124 0.000 2.334 94 Y HA 0.478 5.079 4.550 0.085 0.000 0.328 94 Y C 0.170 176.215 175.900 0.241 0.000 1.130 94 Y CA -0.043 58.160 58.100 0.172 0.000 1.163 94 Y CB 1.244 39.785 38.460 0.134 0.000 1.207 94 Y HN 0.929 nan 8.280 nan 0.000 0.471 95 W N 4.473 125.903 121.300 0.216 0.000 2.170 95 W HA 0.173 4.884 4.660 0.084 0.000 0.342 95 W C -0.491 176.135 176.519 0.178 0.000 1.294 95 W CA -0.276 57.166 57.345 0.162 0.000 1.246 95 W CB 0.516 30.056 29.460 0.135 0.000 1.156 95 W HN 0.433 nan 8.180 nan 0.000 0.572 96 D N 5.371 125.551 120.400 -0.367 0.000 2.364 96 D HA 0.076 4.766 4.640 0.084 0.000 0.251 96 D C 1.514 177.386 176.300 -0.713 0.000 1.282 96 D CA -0.365 53.372 54.000 -0.440 0.000 0.927 96 D CB 0.686 41.412 40.800 -0.124 0.000 1.267 96 D HN 0.651 nan 8.370 nan 0.000 0.531 97 R N 1.646 121.407 120.500 -1.231 0.000 2.265 97 R HA -0.212 4.179 4.340 0.084 0.000 0.268 97 R C -0.214 175.939 176.300 -0.244 0.000 1.178 97 R CA 1.377 56.991 56.100 -0.810 0.000 1.005 97 R CB -0.393 29.529 30.300 -0.629 0.000 0.891 97 R HN 0.172 nan 8.270 nan 0.000 0.472 98 D N 0.495 120.773 120.400 -0.202 0.000 2.325 98 D HA 0.226 4.917 4.640 0.084 0.000 0.234 98 D C 0.617 176.897 176.300 -0.034 0.000 1.122 98 D CA 0.532 54.484 54.000 -0.080 0.000 0.850 98 D CB 0.170 40.927 40.800 -0.072 0.000 0.921 98 D HN 0.366 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.592 119.600 -0.013 0.000 2.572 99 M HA 0.000 4.530 4.480 0.084 0.000 0.227 99 M CA 0.000 55.327 55.300 0.044 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411