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 3iy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPAF MAASPGEKVT ITcSVSSSIS SSNLHWYQQK SETSPKPWIY DATA SEQUENCE GTSNLASGVP VRFSGSGSGT SYSLTISSME AEDAATYYcQ QWNSYPYTFG DATA SEQUENCE GGTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 1.529 122.088 120.570 -0.017 0.000 2.436 2 I HA 0.368 4.538 4.170 0.000 0.000 0.289 2 I C -0.577 175.520 176.117 -0.033 0.000 1.010 2 I CA -0.784 60.502 61.300 -0.024 0.000 1.098 2 I CB 1.744 39.726 38.000 -0.031 0.000 1.266 2 I HN -0.018 nan 8.210 nan 0.000 0.434 3 Q N 6.195 125.978 119.800 -0.029 0.000 2.331 3 Q HA 0.689 5.029 4.340 0.000 0.000 0.267 3 Q C -1.345 174.632 176.000 -0.039 0.000 1.006 3 Q CA -0.450 55.337 55.803 -0.028 0.000 0.818 3 Q CB 2.586 31.317 28.738 -0.012 0.000 1.276 3 Q HN 0.475 nan 8.270 nan 0.000 0.450 4 L N 1.858 123.050 121.223 -0.052 0.000 2.325 4 L HA 0.766 5.106 4.340 0.000 0.000 0.278 4 L C -0.128 176.725 176.870 -0.028 0.000 1.023 4 L CA -0.223 54.578 54.840 -0.064 0.000 0.811 4 L CB 2.031 44.011 42.059 -0.131 0.000 1.249 4 L HN 0.775 nan 8.230 nan 0.000 0.431 5 T N -0.691 113.855 114.554 -0.014 0.000 2.900 5 T HA 0.620 4.970 4.350 0.000 0.000 0.295 5 T C -0.697 174.011 174.700 0.013 0.000 1.044 5 T CA -0.980 61.121 62.100 0.001 0.000 0.995 5 T CB 1.508 70.379 68.868 0.005 0.000 1.072 5 T HN 0.480 nan 8.240 nan 0.000 0.473 6 Q N 1.667 121.475 119.800 0.014 0.000 2.325 6 Q HA 0.527 4.867 4.340 0.000 0.000 0.262 6 Q C -0.704 175.308 176.000 0.020 0.000 0.968 6 Q CA -0.760 55.066 55.803 0.039 0.000 0.877 6 Q CB 1.722 30.495 28.738 0.059 0.000 1.253 6 Q HN 0.792 nan 8.270 nan 0.000 0.448 7 S N 4.659 120.387 115.700 0.046 0.000 2.410 7 S HA 0.531 5.001 4.470 0.000 0.000 0.304 7 S C -2.301 172.322 174.600 0.037 0.000 1.095 7 S CA -1.105 57.113 58.200 0.030 0.000 1.089 7 S CB 0.587 63.810 63.200 0.040 0.000 0.968 7 S HN 0.447 nan 8.310 nan 0.000 0.480 8 P HA 0.619 nan 4.420 nan 0.000 0.321 8 P C 0.383 177.623 177.300 -0.101 0.000 1.259 8 P CA -0.793 62.291 63.100 -0.027 0.000 0.864 8 P CB 1.288 32.988 31.700 -0.001 0.000 1.355 9 A N -0.825 121.866 122.820 -0.215 0.000 1.855 9 A HA 0.233 4.553 4.320 0.000 0.000 0.213 9 A C 0.370 177.580 177.584 -0.622 0.000 1.195 9 A CA 1.321 53.026 52.037 -0.554 0.000 0.610 9 A CB -1.024 17.436 19.000 -0.900 0.000 0.837 9 A HN 0.476 nan 8.150 nan 0.000 0.444 10 F N -1.635 118.324 119.950 0.015 0.000 2.551 10 F HA 0.733 5.260 4.527 0.000 0.000 0.316 10 F C 0.056 175.864 175.800 0.014 0.000 1.089 10 F CA -0.963 57.045 58.000 0.014 0.000 0.915 10 F CB 1.444 40.449 39.000 0.009 0.000 1.186 10 F HN -0.035 nan 8.300 nan 0.000 0.456 11 M N 1.592 121.311 119.600 0.198 0.000 2.788 11 M HA 0.854 5.334 4.480 0.000 0.000 0.291 11 M C -1.229 175.125 176.300 0.091 0.000 1.213 11 M CA -0.948 54.419 55.300 0.112 0.000 0.768 11 M CB 2.407 35.049 32.600 0.069 0.000 1.766 11 M HN 0.754 nan 8.290 nan 0.000 0.460 12 A N 0.875 123.728 122.820 0.054 0.000 2.456 12 A HA 0.789 5.109 4.320 0.000 0.000 0.288 12 A C -1.492 176.104 177.584 0.020 0.000 1.042 12 A CA -0.485 51.575 52.037 0.037 0.000 0.738 12 A CB 0.987 20.004 19.000 0.029 0.000 1.266 12 A HN 0.843 nan 8.150 nan 0.000 0.407 13 A N 1.959 124.789 122.820 0.016 0.000 2.343 13 A HA 0.793 5.113 4.320 0.000 0.000 0.308 13 A C 0.270 177.854 177.584 -0.000 0.000 1.092 13 A CA 0.016 52.054 52.037 0.001 0.000 0.751 13 A CB 0.865 19.861 19.000 -0.007 0.000 1.203 13 A HN 1.885 nan 8.150 nan 0.000 0.452 14 S N 2.537 118.233 115.700 -0.006 0.000 2.580 14 S HA 0.499 4.969 4.470 0.000 0.000 0.274 14 S C -2.724 171.870 174.600 -0.010 0.000 1.329 14 S CA -1.114 57.083 58.200 -0.006 0.000 1.036 14 S CB 0.333 63.528 63.200 -0.008 0.000 0.919 14 S HN 0.442 nan 8.310 nan 0.000 0.515 15 P HA 0.297 nan 4.420 nan 0.000 0.267 15 P C 0.967 178.257 177.300 -0.016 0.000 1.209 15 P CA 1.062 64.157 63.100 -0.008 0.000 0.763 15 P CB 0.384 32.083 31.700 -0.001 0.000 0.816 16 G N 1.648 110.432 108.800 -0.026 0.000 2.184 16 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 16 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 16 G C 0.230 175.106 174.900 -0.040 0.000 0.995 16 G CA -0.298 44.784 45.100 -0.031 0.000 0.651 16 G HN 0.547 nan 8.290 nan 0.000 0.511 17 E N 0.174 120.348 120.200 -0.044 0.000 2.602 17 E HA 0.610 4.960 4.350 0.000 0.000 0.255 17 E C 0.059 176.617 176.600 -0.070 0.000 1.268 17 E CA -0.707 55.665 56.400 -0.047 0.000 1.007 17 E CB 0.536 30.212 29.700 -0.039 0.000 1.208 17 E HN 0.165 nan 8.360 nan 0.000 0.584 18 K N 1.513 121.871 120.400 -0.070 0.000 2.507 18 K HA 0.304 4.624 4.320 0.000 0.000 0.253 18 K C -1.646 174.898 176.600 -0.093 0.000 0.969 18 K CA -0.561 55.671 56.287 -0.091 0.000 0.908 18 K CB 1.229 33.684 32.500 -0.076 0.000 1.127 18 K HN 0.231 nan 8.250 nan 0.000 0.437 19 V N 2.687 122.525 119.914 -0.126 0.000 2.617 19 V HA 0.441 4.561 4.120 0.000 0.000 0.298 19 V C 0.005 176.017 176.094 -0.137 0.000 1.048 19 V CA -0.517 61.710 62.300 -0.122 0.000 0.964 19 V CB 1.598 33.337 31.823 -0.140 0.000 1.004 19 V HN 0.898 nan 8.190 nan 0.000 0.466 20 T N 4.700 119.192 114.554 -0.104 0.000 3.186 20 T HA 0.500 4.850 4.350 0.000 0.000 0.320 20 T C -0.905 173.758 174.700 -0.061 0.000 0.955 20 T CA -0.528 61.512 62.100 -0.100 0.000 1.030 20 T CB 0.359 69.185 68.868 -0.070 0.000 1.013 20 T HN 0.611 nan 8.240 nan 0.000 0.454 21 I N 3.145 123.665 120.570 -0.083 0.000 2.336 21 I HA 0.665 4.835 4.170 0.000 0.000 0.292 21 I C 0.555 176.742 176.117 0.117 0.000 0.991 21 I CA -0.794 60.513 61.300 0.012 0.000 1.227 21 I CB 1.468 39.476 38.000 0.014 0.000 1.366 21 I HN 0.624 nan 8.210 nan 0.000 0.466 22 T N 2.628 117.283 114.554 0.168 0.000 2.881 22 T HA 0.577 4.927 4.350 0.000 0.000 0.278 22 T C -0.275 174.622 174.700 0.328 0.000 0.982 22 T CA -0.689 61.553 62.100 0.237 0.000 0.989 22 T CB 1.838 70.787 68.868 0.134 0.000 1.058 22 T HN 0.887 nan 8.240 nan 0.000 0.529 23 c N 1.438 120.229 118.600 0.319 0.000 3.082 23 c HA 0.837 5.407 4.570 0.000 0.000 0.324 23 c C -1.417 172.776 174.090 0.171 0.000 1.210 23 c CA -0.148 56.280 56.329 0.164 0.000 1.366 23 c CB 0.793 43.269 42.510 -0.056 0.000 1.756 23 c HN 1.383 nan 8.230 nan 0.000 0.485 24 S N 3.510 119.258 115.700 0.079 0.000 2.592 24 S HA 0.634 5.104 4.470 0.000 0.000 0.275 24 S C -0.960 173.666 174.600 0.044 0.000 1.169 24 S CA -0.645 57.622 58.200 0.112 0.000 0.958 24 S CB 0.491 63.752 63.200 0.101 0.000 1.095 24 S HN 1.077 nan 8.310 nan 0.000 0.471 25 V N 2.535 122.484 119.914 0.059 0.000 3.264 25 V HA 0.401 4.521 4.120 0.000 0.000 0.304 25 V C 1.765 177.871 176.094 0.020 0.000 1.086 25 V CA 0.074 62.378 62.300 0.007 0.000 1.090 25 V CB 1.141 32.966 31.823 0.003 0.000 1.112 25 V HN 1.139 nan 8.190 nan 0.000 0.472 26 S N -0.544 115.158 115.700 0.004 0.000 2.456 26 S HA 0.107 4.577 4.470 0.000 0.000 0.224 26 S C 0.668 175.278 174.600 0.016 0.000 1.035 26 S CA 0.074 58.280 58.200 0.009 0.000 0.940 26 S CB 0.090 63.290 63.200 0.000 0.000 0.799 26 S HN 0.633 nan 8.310 nan 0.000 0.508 27 S N 1.617 117.327 115.700 0.017 0.000 2.526 27 S HA 0.517 4.987 4.470 0.000 0.000 0.293 27 S C -0.604 174.018 174.600 0.037 0.000 1.092 27 S CA -0.767 57.447 58.200 0.023 0.000 0.980 27 S CB 1.838 65.048 63.200 0.017 0.000 1.048 27 S HN 0.306 nan 8.310 nan 0.000 0.483 28 S N 2.571 118.298 115.700 0.045 0.000 2.643 28 S HA 0.120 4.590 4.470 0.000 0.000 0.329 28 S C 0.574 175.216 174.600 0.070 0.000 1.193 28 S CA -0.287 57.952 58.200 0.065 0.000 1.293 28 S CB -1.367 61.865 63.200 0.054 0.000 1.205 28 S HN 0.589 nan 8.310 nan 0.000 0.550 29 I N 0.387 121.008 120.570 0.084 0.000 3.842 29 I HA 0.732 4.902 4.170 0.000 0.000 0.273 29 I C 0.328 176.519 176.117 0.123 0.000 1.348 29 I CA -0.945 60.397 61.300 0.070 0.000 0.948 29 I CB 0.740 38.750 38.000 0.017 0.000 1.534 29 I HN 0.380 nan 8.210 nan 0.000 0.656 30 S N -0.047 115.722 115.700 0.115 0.000 2.472 30 S HA 0.422 4.892 4.470 0.000 0.000 0.303 30 S C 0.654 175.385 174.600 0.218 0.000 1.099 30 S CA -0.225 58.067 58.200 0.155 0.000 1.077 30 S CB 1.324 64.588 63.200 0.106 0.000 1.031 30 S HN 0.709 nan 8.310 nan 0.000 0.487 31 S N 3.307 119.200 115.700 0.321 0.000 2.426 31 S HA -0.187 4.283 4.470 0.000 0.000 0.259 31 S C 1.445 176.218 174.600 0.289 0.000 1.096 31 S CA 2.306 60.776 58.200 0.449 0.000 1.219 31 S CB -0.973 62.368 63.200 0.235 0.000 1.124 31 S HN 0.898 nan 8.310 nan 0.000 0.436 32 S N 1.718 117.531 115.700 0.190 0.000 3.188 32 S HA 0.172 4.642 4.470 0.000 0.000 0.257 32 S C 0.371 175.067 174.600 0.160 0.000 1.163 32 S CA 0.095 58.394 58.200 0.165 0.000 1.259 32 S CB -0.546 62.729 63.200 0.124 0.000 0.995 32 S HN 0.452 nan 8.310 nan 0.000 0.474 33 N N 0.586 119.365 118.700 0.133 0.000 2.330 33 N HA 0.171 4.911 4.740 0.000 0.000 0.249 33 N C -1.348 174.129 175.510 -0.056 0.000 1.413 33 N CA -0.131 52.960 53.050 0.069 0.000 0.817 33 N CB 0.583 39.091 38.487 0.036 0.000 1.362 33 N HN 0.215 nan 8.380 nan 0.000 0.499 34 L N 2.137 123.362 121.223 0.003 0.000 2.324 34 L HA 0.466 4.806 4.340 0.000 0.000 0.274 34 L C -1.009 175.937 176.870 0.128 0.000 1.012 34 L CA -0.254 54.472 54.840 -0.189 0.000 0.859 34 L CB -0.002 41.735 42.059 -0.536 0.000 1.224 34 L HN 0.213 nan 8.230 nan 0.000 0.429 35 H N 3.253 122.275 119.070 -0.080 0.000 2.483 35 H HA 0.373 4.930 4.556 0.000 0.000 0.338 35 H C -1.215 174.010 175.328 -0.172 0.000 1.152 35 H CA -0.285 55.745 56.048 -0.030 0.000 1.264 35 H CB 0.972 30.781 29.762 0.078 0.000 1.510 35 H HN 0.525 nan 8.280 nan 0.000 0.530 36 W N 2.040 123.292 121.300 -0.080 0.000 2.538 36 W HA 0.351 5.011 4.660 0.000 0.000 0.322 36 W C -1.027 175.462 176.519 -0.049 0.000 1.028 36 W CA -0.495 56.865 57.345 0.025 0.000 1.228 36 W CB 0.994 30.547 29.460 0.155 0.000 1.356 36 W HN 0.442 nan 8.180 nan 0.000 0.452 37 Y N 1.897 122.569 120.300 0.620 0.000 2.457 37 Y HA 0.413 4.963 4.550 0.000 0.000 0.333 37 Y C 0.214 176.326 175.900 0.353 0.000 1.119 37 Y CA -1.037 57.351 58.100 0.480 0.000 1.143 37 Y CB 1.764 40.456 38.460 0.386 0.000 1.230 37 Y HN 0.222 nan 8.280 nan 0.000 0.469 38 Q N 2.786 122.730 119.800 0.239 0.000 2.330 38 Q HA 0.318 4.658 4.340 0.000 0.000 0.269 38 Q C -1.631 174.247 176.000 -0.203 0.000 1.022 38 Q CA -0.953 54.662 55.803 -0.315 0.000 0.796 38 Q CB 2.085 30.124 28.738 -1.165 0.000 1.271 38 Q HN 0.849 nan 8.270 nan 0.000 0.450 39 Q N 3.729 123.407 119.800 -0.203 0.000 2.325 39 Q HA 0.386 4.726 4.340 0.000 0.000 0.270 39 Q C -1.612 174.295 176.000 -0.155 0.000 1.020 39 Q CA -0.534 55.215 55.803 -0.089 0.000 0.785 39 Q CB 1.575 30.348 28.738 0.058 0.000 1.259 39 Q HN 0.364 nan 8.270 nan 0.000 0.452 40 K N 2.436 122.761 120.400 -0.125 0.000 2.263 40 K HA 0.252 4.572 4.320 0.000 0.000 0.272 40 K C -0.572 176.001 176.600 -0.045 0.000 1.033 40 K CA -0.375 55.852 56.287 -0.100 0.000 0.884 40 K CB 1.115 33.562 32.500 -0.088 0.000 1.107 40 K HN 0.921 nan 8.250 nan 0.000 0.460 41 S N 3.064 118.744 115.700 -0.033 0.000 2.930 41 S HA -0.202 4.268 4.470 0.000 0.000 0.351 41 S C 0.396 174.991 174.600 -0.008 0.000 1.210 41 S CA 0.767 58.960 58.200 -0.012 0.000 0.993 41 S CB 0.106 63.303 63.200 -0.006 0.000 0.682 41 S HN 0.958 nan 8.310 nan 0.000 0.484 42 E N -0.370 119.827 120.200 -0.004 0.000 4.028 42 E HA -0.195 4.155 4.350 0.000 0.000 0.343 42 E C 0.063 176.661 176.600 -0.003 0.000 0.700 42 E CA 1.385 57.783 56.400 -0.003 0.000 1.288 42 E CB -1.845 27.855 29.700 -0.000 0.000 1.677 42 E HN 1.061 nan 8.360 nan 0.000 0.424 43 T N -2.089 112.461 114.554 -0.006 0.000 2.654 43 T HA 0.545 4.895 4.350 0.000 0.000 0.289 43 T C -0.254 174.440 174.700 -0.010 0.000 1.062 43 T CA -0.382 61.715 62.100 -0.004 0.000 1.041 43 T CB 1.605 70.475 68.868 0.004 0.000 1.417 43 T HN 0.138 nan 8.240 nan 0.000 0.510 44 S N 0.021 115.719 115.700 -0.004 0.000 2.608 44 S HA 0.647 5.117 4.470 0.000 0.000 0.291 44 S C -3.014 171.590 174.600 0.007 0.000 1.146 44 S CA -1.454 56.739 58.200 -0.013 0.000 1.043 44 S CB 0.310 63.504 63.200 -0.010 0.000 1.037 44 S HN 0.448 nan 8.310 nan 0.000 0.520 45 P HA 0.057 nan 4.420 nan 0.000 0.257 45 P C -0.921 176.468 177.300 0.149 0.000 1.162 45 P CA 0.455 63.578 63.100 0.038 0.000 0.762 45 P CB 0.147 31.784 31.700 -0.106 0.000 0.753 46 K N 5.837 126.381 120.400 0.240 0.000 2.347 46 K HA 0.321 4.641 4.320 0.000 0.000 0.262 46 K C -2.463 174.472 176.600 0.557 0.000 1.052 46 K CA -2.442 54.042 56.287 0.329 0.000 0.946 46 K CB 0.524 33.170 32.500 0.244 0.000 1.220 46 K HN 0.198 nan 8.250 nan 0.000 0.450 47 P HA -0.172 nan 4.420 nan 0.000 0.251 47 P C -0.427 177.143 177.300 0.449 0.000 1.154 47 P CA 0.500 63.903 63.100 0.504 0.000 0.805 47 P CB 0.180 32.090 31.700 0.350 0.000 0.759 48 W N 4.494 125.837 121.300 0.071 0.000 2.783 48 W HA 0.203 4.863 4.660 0.000 0.000 0.287 48 W C 0.314 176.839 176.519 0.009 0.000 1.085 48 W CA 0.240 57.602 57.345 0.028 0.000 1.646 48 W CB 0.366 29.866 29.460 0.065 0.000 1.135 48 W HN 0.100 nan 8.180 nan 0.000 0.548 49 I N 1.057 121.760 120.570 0.221 0.000 2.436 49 I HA 0.194 4.364 4.170 0.000 0.000 0.289 49 I C -1.092 175.080 176.117 0.090 0.000 1.010 49 I CA -1.134 60.220 61.300 0.090 0.000 1.098 49 I CB 1.624 39.709 38.000 0.142 0.000 1.266 49 I HN -0.110 nan 8.210 nan 0.000 0.434 50 Y N 3.928 124.139 120.300 -0.147 0.000 2.524 50 Y HA 0.929 5.479 4.550 0.000 0.000 0.344 50 Y C 0.479 176.311 175.900 -0.113 0.000 1.012 50 Y CA -0.762 57.138 58.100 -0.334 0.000 1.068 50 Y CB 1.045 39.203 38.460 -0.505 0.000 1.249 50 Y HN 0.842 nan 8.280 nan 0.000 0.468 51 G N 1.073 109.938 108.800 0.109 0.000 2.553 51 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 51 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 51 G C 0.214 175.226 174.900 0.187 0.000 1.277 51 G CA 0.078 45.257 45.100 0.131 0.000 0.910 51 G HN 1.039 nan 8.290 nan 0.000 0.576 52 T N 0.101 114.761 114.554 0.177 0.000 3.010 52 T HA 0.426 4.776 4.350 0.000 0.000 0.257 52 T C 1.784 176.594 174.700 0.183 0.000 1.020 52 T CA 1.466 63.732 62.100 0.278 0.000 0.938 52 T CB 0.072 69.145 68.868 0.341 0.000 1.049 52 T HN 1.653 nan 8.240 nan 0.000 0.522 53 S N -0.029 115.707 115.700 0.059 0.000 2.817 53 S HA 0.256 4.726 4.470 0.000 0.000 0.262 53 S C -0.022 174.503 174.600 -0.125 0.000 1.051 53 S CA -0.658 57.533 58.200 -0.015 0.000 1.185 53 S CB 0.105 63.297 63.200 -0.014 0.000 1.152 53 S HN 0.144 nan 8.310 nan 0.000 0.653 54 N N 2.011 120.571 118.700 -0.233 0.000 2.479 54 N HA 0.449 5.189 4.740 0.000 0.000 0.285 54 N C -0.895 174.279 175.510 -0.561 0.000 1.075 54 N CA -0.196 52.554 53.050 -0.499 0.000 0.967 54 N CB 1.370 39.333 38.487 -0.874 0.000 1.137 54 N HN 0.345 nan 8.380 nan 0.000 0.472 55 L N 1.431 122.358 121.223 -0.494 0.000 2.379 55 L HA 0.519 4.859 4.340 0.000 0.000 0.269 55 L C 0.783 177.426 176.870 -0.378 0.000 1.084 55 L CA -0.778 53.817 54.840 -0.408 0.000 0.802 55 L CB 1.171 43.032 42.059 -0.330 0.000 1.175 55 L HN 0.448 nan 8.230 nan 0.000 0.448 56 A N 1.186 123.883 122.820 -0.205 0.000 2.286 56 A HA 0.317 4.637 4.320 0.000 0.000 0.286 56 A C 0.318 177.849 177.584 -0.089 0.000 1.097 56 A CA -0.374 51.722 52.037 0.097 0.000 0.821 56 A CB 0.868 19.939 19.000 0.119 0.000 1.076 56 A HN 0.640 nan 8.150 nan 0.000 0.490 57 S N 0.078 115.780 115.700 0.003 0.000 3.448 57 S HA 0.295 4.765 4.470 0.000 0.000 0.408 57 S C 1.439 175.971 174.600 -0.113 0.000 1.128 57 S CA 1.618 59.791 58.200 -0.045 0.000 1.339 57 S CB -1.043 62.148 63.200 -0.016 0.000 0.915 57 S HN 2.385 nan 8.310 nan 0.000 0.546 58 G N 3.081 111.793 108.800 -0.147 0.000 2.307 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.210 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.210 58 G C 0.148 174.881 174.900 -0.278 0.000 1.005 58 G CA -0.260 44.746 45.100 -0.157 0.000 0.634 58 G HN 0.955 nan 8.290 nan 0.000 0.496 59 V N 4.953 124.547 119.914 -0.533 0.000 2.555 59 V HA 0.216 4.336 4.120 0.000 0.000 0.299 59 V C -0.896 174.981 176.094 -0.360 0.000 1.012 59 V CA -0.017 61.775 62.300 -0.848 0.000 1.180 59 V CB 0.385 31.468 31.823 -1.234 0.000 0.887 59 V HN 0.394 nan 8.190 nan 0.000 0.476 60 P HA -0.013 nan 4.420 nan 0.000 0.266 60 P C 0.686 178.067 177.300 0.134 0.000 1.193 60 P CA 0.119 63.276 63.100 0.095 0.000 0.770 60 P CB 0.562 32.433 31.700 0.285 0.000 0.836 61 V N 0.561 120.517 119.914 0.070 0.000 3.611 61 V HA -0.023 4.097 4.120 0.000 0.000 0.281 61 V C 1.782 177.912 176.094 0.061 0.000 1.247 61 V CA 0.704 63.032 62.300 0.047 0.000 1.198 61 V CB -1.703 30.121 31.823 0.002 0.000 0.977 61 V HN 0.564 nan 8.190 nan 0.000 0.445 62 R N -1.387 119.173 120.500 0.100 0.000 2.317 62 R HA 0.289 4.629 4.340 0.000 0.000 0.208 62 R C 0.141 176.409 176.300 -0.053 0.000 0.914 62 R CA -0.221 55.877 56.100 -0.004 0.000 1.060 62 R CB -0.131 30.137 30.300 -0.054 0.000 1.015 62 R HN 0.430 nan 8.270 nan 0.000 0.498 63 F N 0.957 120.888 119.950 -0.032 0.000 2.379 63 F HA 0.394 4.922 4.527 0.000 0.000 0.332 63 F C 0.282 176.032 175.800 -0.084 0.000 1.096 63 F CA -0.167 57.808 58.000 -0.042 0.000 1.105 63 F CB 1.998 40.998 39.000 -0.000 0.000 1.189 63 F HN -0.126 nan 8.300 nan 0.000 0.515 64 S N 0.633 116.375 115.700 0.071 0.000 2.575 64 S HA 0.709 5.179 4.470 0.000 0.000 0.278 64 S C -0.433 174.136 174.600 -0.053 0.000 1.139 64 S CA -0.801 57.392 58.200 -0.010 0.000 0.954 64 S CB 1.728 64.905 63.200 -0.038 0.000 1.054 64 S HN 0.909 nan 8.310 nan 0.000 0.483 65 G N 1.301 110.075 108.800 -0.043 0.000 2.524 65 G HA2 0.770 4.730 3.960 0.000 0.000 0.310 65 G HA3 0.770 4.730 3.960 0.000 0.000 0.310 65 G C -0.929 173.991 174.900 0.033 0.000 1.279 65 G CA -0.663 44.420 45.100 -0.029 0.000 0.974 65 G HN 1.052 nan 8.290 nan 0.000 0.484 66 S N -0.449 115.301 115.700 0.083 0.000 2.586 66 S HA 0.900 5.370 4.470 0.000 0.000 0.277 66 S C -0.377 174.240 174.600 0.029 0.000 1.131 66 S CA 0.046 58.278 58.200 0.054 0.000 0.848 66 S CB 1.531 64.733 63.200 0.003 0.000 1.091 66 S HN 2.477 nan 8.310 nan 0.000 0.453 67 G N 0.149 108.898 108.800 -0.085 0.000 2.320 67 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 67 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 67 G C -1.019 173.638 174.900 -0.405 0.000 1.344 67 G CA 0.134 45.033 45.100 -0.334 0.000 0.851 67 G HN 2.341 nan 8.290 nan 0.000 0.567 68 S N -1.149 114.240 115.700 -0.518 0.000 2.581 68 S HA 0.810 5.280 4.470 0.000 0.000 0.306 68 S C 0.381 174.838 174.600 -0.238 0.000 1.080 68 S CA 0.730 58.757 58.200 -0.289 0.000 0.925 68 S CB 1.148 64.274 63.200 -0.123 0.000 1.128 68 S HN 3.062 nan 8.310 nan 0.000 0.451 69 G N 2.841 111.577 108.800 -0.107 0.000 2.846 69 G HA2 -0.098 3.862 3.960 0.000 0.000 0.225 69 G HA3 -0.098 3.862 3.960 0.000 0.000 0.225 69 G C 0.748 175.711 174.900 0.106 0.000 1.285 69 G CA 0.700 45.799 45.100 -0.001 0.000 1.055 69 G HN 2.123 nan 8.290 nan 0.000 0.579 70 T N -2.094 112.507 114.554 0.078 0.000 3.015 70 T HA 0.517 4.867 4.350 0.000 0.000 0.250 70 T C 1.027 175.851 174.700 0.206 0.000 1.057 70 T CA 1.518 63.716 62.100 0.164 0.000 1.066 70 T CB 0.392 69.314 68.868 0.091 0.000 0.959 70 T HN 0.940 nan 8.240 nan 0.000 0.488 71 S N 1.538 117.270 115.700 0.054 0.000 2.448 71 S HA 0.617 5.087 4.470 0.000 0.000 0.320 71 S C -1.587 172.975 174.600 -0.063 0.000 1.071 71 S CA -0.693 57.554 58.200 0.078 0.000 1.113 71 S CB 0.153 63.373 63.200 0.035 0.000 0.972 71 S HN 0.380 nan 8.310 nan 0.000 0.465 72 Y N 1.615 121.986 120.300 0.119 0.000 2.377 72 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 72 Y C 0.782 176.863 175.900 0.300 0.000 1.011 72 Y CA -0.841 57.380 58.100 0.202 0.000 1.093 72 Y CB 1.559 40.157 38.460 0.230 0.000 1.201 72 Y HN 0.611 nan 8.280 nan 0.000 0.455 73 S N 3.149 119.072 115.700 0.371 0.000 2.745 73 S HA 0.867 5.337 4.470 0.000 0.000 0.306 73 S C -1.531 173.109 174.600 0.067 0.000 1.137 73 S CA -0.859 57.500 58.200 0.265 0.000 0.900 73 S CB 1.970 65.228 63.200 0.098 0.000 1.176 73 S HN 0.741 nan 8.310 nan 0.000 0.520 74 L N 0.510 121.612 121.223 -0.200 0.000 2.431 74 L HA 0.767 5.107 4.340 0.000 0.000 0.266 74 L C -1.557 175.148 176.870 -0.275 0.000 0.978 74 L CA -0.116 54.446 54.840 -0.464 0.000 0.822 74 L CB 2.217 43.664 42.059 -1.020 0.000 1.310 74 L HN 0.959 nan 8.230 nan 0.000 0.409 75 T N 5.092 119.523 114.554 -0.205 0.000 2.916 75 T HA 0.550 4.900 4.350 0.000 0.000 0.298 75 T C -0.674 173.901 174.700 -0.209 0.000 1.031 75 T CA -0.307 61.687 62.100 -0.178 0.000 0.993 75 T CB 1.697 70.493 68.868 -0.120 0.000 1.045 75 T HN 0.367 nan 8.240 nan 0.000 0.454 76 I N 2.390 122.785 120.570 -0.291 0.000 2.330 76 I HA 0.249 4.419 4.170 0.000 0.000 0.289 76 I C 1.375 177.318 176.117 -0.291 0.000 1.001 76 I CA -0.435 60.593 61.300 -0.452 0.000 1.193 76 I CB 1.713 39.376 38.000 -0.561 0.000 1.345 76 I HN 0.644 nan 8.210 nan 0.000 0.461 77 S N 3.740 119.294 115.700 -0.244 0.000 2.482 77 S HA -0.147 4.323 4.470 0.000 0.000 0.226 77 S C 0.752 175.268 174.600 -0.140 0.000 1.048 77 S CA 1.497 59.606 58.200 -0.151 0.000 1.158 77 S CB -0.080 63.052 63.200 -0.113 0.000 1.130 77 S HN 0.778 nan 8.310 nan 0.000 0.413 78 S N 1.719 117.336 115.700 -0.138 0.000 2.528 78 S HA 0.525 4.995 4.470 0.000 0.000 0.303 78 S C -0.358 174.170 174.600 -0.120 0.000 1.123 78 S CA -0.584 57.555 58.200 -0.102 0.000 1.138 78 S CB 0.693 63.854 63.200 -0.065 0.000 0.984 78 S HN 0.423 nan 8.310 nan 0.000 0.474 79 M N 3.540 123.067 119.600 -0.122 0.000 2.240 79 M HA 0.055 4.535 4.480 0.000 0.000 0.346 79 M C -0.180 176.088 176.300 -0.054 0.000 1.236 79 M CA 1.482 56.717 55.300 -0.108 0.000 0.986 79 M CB 0.167 32.722 32.600 -0.075 0.000 1.786 79 M HN 0.555 nan 8.290 nan 0.000 0.457 80 E N 3.129 123.315 120.200 -0.025 0.000 2.431 80 E HA 0.511 4.861 4.350 0.000 0.000 0.268 80 E C -0.119 176.507 176.600 0.044 0.000 0.953 80 E CA -0.028 56.381 56.400 0.015 0.000 0.810 80 E CB 1.473 31.192 29.700 0.032 0.000 1.369 80 E HN 0.738 nan 8.360 nan 0.000 0.440 81 A N 0.626 123.475 122.820 0.049 0.000 2.206 81 A HA -0.098 4.222 4.320 0.000 0.000 0.211 81 A C 1.041 178.669 177.584 0.072 0.000 1.158 81 A CA 0.881 52.949 52.037 0.053 0.000 0.761 81 A CB -0.202 18.822 19.000 0.040 0.000 0.801 81 A HN 0.422 nan 8.150 nan 0.000 0.473 82 E N -0.365 119.897 120.200 0.103 0.000 2.499 82 E HA 0.054 4.405 4.350 0.000 0.000 0.199 82 E C -0.731 175.972 176.600 0.172 0.000 1.016 82 E CA -0.013 56.458 56.400 0.119 0.000 0.933 82 E CB -0.118 29.660 29.700 0.131 0.000 1.050 82 E HN 0.385 nan 8.360 nan 0.000 0.462 83 D N 1.241 121.757 120.400 0.192 0.000 2.369 83 D HA 0.131 4.771 4.640 0.000 0.000 0.211 83 D C 1.159 177.601 176.300 0.237 0.000 1.077 83 D CA 0.288 54.472 54.000 0.307 0.000 0.842 83 D CB 0.485 41.449 40.800 0.274 0.000 0.947 83 D HN 0.277 nan 8.370 nan 0.000 0.509 84 A N 0.644 123.536 122.820 0.119 0.000 2.208 84 A HA 0.281 4.601 4.320 0.000 0.000 0.202 84 A C 1.264 178.853 177.584 0.008 0.000 1.327 84 A CA 0.447 52.530 52.037 0.077 0.000 0.930 84 A CB -0.683 18.346 19.000 0.048 0.000 0.757 84 A HN 0.206 nan 8.150 nan 0.000 0.507 85 A N -0.829 121.932 122.820 -0.099 0.000 2.336 85 A HA 0.606 4.926 4.320 0.000 0.000 0.278 85 A C 0.527 177.915 177.584 -0.328 0.000 1.371 85 A CA 0.066 51.908 52.037 -0.325 0.000 0.842 85 A CB 0.051 18.661 19.000 -0.651 0.000 1.363 85 A HN 0.261 nan 8.150 nan 0.000 0.517 86 T N 0.147 114.448 114.554 -0.423 0.000 2.786 86 T HA 0.559 4.909 4.350 0.000 0.000 0.283 86 T C -1.468 172.950 174.700 -0.470 0.000 0.992 86 T CA 0.231 62.149 62.100 -0.304 0.000 0.954 86 T CB 0.104 68.849 68.868 -0.204 0.000 0.934 86 T HN 0.336 nan 8.240 nan 0.000 0.440 87 Y N 2.168 122.395 120.300 -0.123 0.000 2.419 87 Y HA 0.631 5.181 4.550 0.000 0.000 0.328 87 Y C -0.350 175.570 175.900 0.033 0.000 1.162 87 Y CA -0.819 57.313 58.100 0.054 0.000 1.174 87 Y CB 1.092 39.628 38.460 0.126 0.000 1.228 87 Y HN 0.563 nan 8.280 nan 0.000 0.473 88 Y N 0.238 120.824 120.300 0.478 0.000 2.504 88 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 88 Y C -0.282 175.751 175.900 0.222 0.000 1.023 88 Y CA -1.476 56.815 58.100 0.319 0.000 1.020 88 Y CB 1.482 40.095 38.460 0.254 0.000 1.282 88 Y HN 0.781 nan 8.280 nan 0.000 0.454 89 c N 0.895 119.478 118.600 -0.029 0.000 2.349 89 c HA 0.861 5.431 4.570 0.000 0.000 0.361 89 c C -0.578 173.349 174.090 -0.271 0.000 1.189 89 c CA -0.625 55.396 56.329 -0.513 0.000 2.155 89 c CB 1.416 43.247 42.510 -1.132 0.000 2.336 89 c HN 0.886 nan 8.230 nan 0.000 0.540 90 Q N 0.452 119.976 119.800 -0.460 0.000 2.353 90 Q HA 0.302 4.642 4.340 0.000 0.000 0.275 90 Q C -1.819 173.697 176.000 -0.806 0.000 1.029 90 Q CA -0.191 55.153 55.803 -0.765 0.000 0.848 90 Q CB 2.123 30.256 28.738 -1.008 0.000 1.390 90 Q HN 0.891 nan 8.270 nan 0.000 0.401 91 Q N 3.130 122.399 119.800 -0.886 0.000 2.372 91 Q HA 0.190 4.530 4.340 0.000 0.000 0.259 91 Q C -1.370 174.229 176.000 -0.668 0.000 0.993 91 Q CA -0.160 55.274 55.803 -0.616 0.000 0.854 91 Q CB 0.424 28.935 28.738 -0.378 0.000 1.231 91 Q HN 0.741 nan 8.270 nan 0.000 0.462 92 W N 3.953 124.950 121.300 -0.504 0.000 2.764 92 W HA 0.301 4.961 4.660 0.000 0.000 0.427 92 W C 0.973 177.401 176.519 -0.152 0.000 0.896 92 W CA -0.489 56.408 57.345 -0.746 0.000 2.307 92 W CB 0.321 29.160 29.460 -1.036 0.000 1.192 92 W HN 0.640 nan 8.180 nan 0.000 0.731 93 N N 0.120 118.914 118.700 0.157 0.000 2.131 93 N HA -0.021 4.719 4.740 0.000 0.000 0.190 93 N C 0.580 176.224 175.510 0.223 0.000 1.055 93 N CA 1.127 54.266 53.050 0.148 0.000 0.853 93 N CB 0.126 38.650 38.487 0.060 0.000 1.035 93 N HN -0.089 nan 8.380 nan 0.000 0.440 94 S N -1.331 114.476 115.700 0.179 0.000 2.513 94 S HA 0.381 4.851 4.470 0.000 0.000 0.299 94 S C -1.406 173.234 174.600 0.067 0.000 1.087 94 S CA -0.719 57.582 58.200 0.168 0.000 1.012 94 S CB 0.165 63.425 63.200 0.099 0.000 1.044 94 S HN 0.191 nan 8.310 nan 0.000 0.485 95 Y N 3.792 123.953 120.300 -0.232 0.000 2.597 95 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 95 Y C -1.392 174.389 175.900 -0.199 0.000 1.216 95 Y CA -1.385 56.480 58.100 -0.392 0.000 1.463 95 Y CB -0.106 38.150 38.460 -0.340 0.000 1.303 95 Y HN 0.469 nan 8.280 nan 0.000 0.576 96 P HA 0.144 nan 4.420 nan 0.000 0.284 96 P C -1.518 175.657 177.300 -0.209 0.000 1.258 96 P CA -0.520 62.493 63.100 -0.145 0.000 0.824 96 P CB 0.847 32.515 31.700 -0.053 0.000 1.038 97 Y N 0.728 120.910 120.300 -0.195 0.000 2.393 97 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 97 Y C 1.541 177.225 175.900 -0.360 0.000 1.029 97 Y CA -0.058 57.797 58.100 -0.409 0.000 1.239 97 Y CB -0.116 37.974 38.460 -0.616 0.000 1.170 97 Y HN 0.323 nan 8.280 nan 0.000 0.515 98 T N 0.087 114.505 114.554 -0.227 0.000 2.940 98 T HA 0.841 5.191 4.350 0.000 0.000 0.288 98 T C -0.850 173.692 174.700 -0.262 0.000 1.045 98 T CA -0.791 61.245 62.100 -0.106 0.000 1.018 98 T CB 1.618 70.449 68.868 -0.063 0.000 1.151 98 T HN 0.174 nan 8.240 nan 0.000 0.529 99 F N -0.881 118.961 119.950 -0.180 0.000 2.620 99 F HA 0.712 5.239 4.527 0.000 0.000 0.320 99 F C 0.960 176.710 175.800 -0.083 0.000 1.069 99 F CA -0.918 56.984 58.000 -0.164 0.000 0.953 99 F CB 1.594 40.489 39.000 -0.175 0.000 1.322 99 F HN 1.009 nan 8.300 nan 0.000 0.479 100 G N -0.258 108.654 108.800 0.188 0.000 2.599 100 G HA2 0.400 4.360 3.960 0.000 0.000 0.264 100 G HA3 0.400 4.360 3.960 0.000 0.000 0.264 100 G C 0.916 175.952 174.900 0.227 0.000 1.200 100 G CA -0.188 44.987 45.100 0.126 0.000 0.896 100 G HN 0.954 nan 8.290 nan 0.000 0.536 101 G N -1.103 107.771 108.800 0.123 0.000 2.559 101 G HA2 0.421 4.381 3.960 0.000 0.000 0.216 101 G HA3 0.421 4.381 3.960 0.000 0.000 0.216 101 G C 1.049 176.006 174.900 0.096 0.000 1.126 101 G CA 0.942 46.110 45.100 0.114 0.000 0.778 101 G HN 2.012 nan 8.290 nan 0.000 0.543 102 G N -0.761 108.034 108.800 -0.007 0.000 3.285 102 G HA2 -0.000 3.960 3.960 0.000 0.000 0.685 102 G HA3 -0.000 3.960 3.960 0.000 0.000 0.685 102 G C -0.224 174.454 174.900 -0.370 0.000 0.938 102 G CA -0.268 44.504 45.100 -0.547 0.000 0.778 102 G HN 0.534 nan 8.290 nan 0.000 0.515 103 T N 3.238 117.698 114.554 -0.157 0.000 2.817 103 T HA 0.478 4.828 4.350 0.000 0.000 0.293 103 T C 0.634 175.314 174.700 -0.033 0.000 0.964 103 T CA -0.119 61.939 62.100 -0.070 0.000 1.085 103 T CB 1.577 70.483 68.868 0.063 0.000 0.921 103 T HN 0.666 nan 8.240 nan 0.000 0.502 104 K N 3.618 123.996 120.400 -0.038 0.000 2.263 104 K HA 0.438 4.758 4.320 0.000 0.000 0.272 104 K C -0.901 175.783 176.600 0.140 0.000 1.033 104 K CA -0.689 55.636 56.287 0.062 0.000 0.884 104 K CB 0.671 33.254 32.500 0.139 0.000 1.107 104 K HN 0.345 nan 8.250 nan 0.000 0.460 105 L N 3.423 124.747 121.223 0.168 0.000 2.400 105 L HA 0.455 4.795 4.340 0.000 0.000 0.264 105 L C -0.768 176.173 176.870 0.118 0.000 1.061 105 L CA 0.248 55.182 54.840 0.157 0.000 0.799 105 L CB 1.311 43.504 42.059 0.224 0.000 1.240 105 L HN 0.860 nan 8.230 nan 0.000 0.461 106 E N 1.259 121.514 120.200 0.091 0.000 2.388 106 E HA 0.395 4.745 4.350 0.000 0.000 0.280 106 E C -1.554 175.075 176.600 0.047 0.000 1.019 106 E CA -0.772 55.667 56.400 0.064 0.000 0.806 106 E CB 1.361 31.094 29.700 0.055 0.000 1.246 106 E HN 0.440 nan 8.360 nan 0.000 0.443 107 I N 1.889 122.481 120.570 0.036 0.000 2.339 107 I HA 0.347 4.517 4.170 0.000 0.000 0.290 107 I C -0.181 175.946 176.117 0.017 0.000 0.994 107 I CA -0.293 61.023 61.300 0.027 0.000 1.191 107 I CB 0.668 38.685 38.000 0.029 0.000 1.343 107 I HN 0.513 nan 8.210 nan 0.000 0.458 108 K N 0.000 120.408 120.400 0.013 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 56.291 56.287 0.007 0.000 0.838 108 K CB 0.000 32.503 32.500 0.005 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543