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 1tcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWRRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVKIEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.212 177.300 -0.147 0.000 1.155 1 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 1 P CB 0.000 31.586 31.700 -0.190 0.000 0.726 2 Q N 0.029 119.605 119.800 -0.374 0.000 2.309 2 Q HA 0.644 4.984 4.340 0.000 0.000 0.273 2 Q C -1.983 173.761 176.000 -0.427 0.000 1.040 2 Q CA -0.470 55.218 55.803 -0.191 0.000 0.834 2 Q CB 1.696 30.388 28.738 -0.076 0.000 1.345 2 Q HN 0.315 nan 8.270 nan 0.000 0.414 3 F N 1.283 121.252 119.950 0.032 0.000 2.477 3 F HA 0.334 4.861 4.527 0.000 0.000 0.335 3 F C 0.702 176.521 175.800 0.031 0.000 1.130 3 F CA -0.666 57.356 58.000 0.036 0.000 0.948 3 F CB 2.301 41.314 39.000 0.022 0.000 1.154 3 F HN 0.549 nan 8.300 nan 0.000 0.439 4 S N 3.086 118.891 115.700 0.175 0.000 2.631 4 S HA 0.107 4.577 4.470 0.000 0.000 0.217 4 S C 1.099 175.650 174.600 -0.081 0.000 0.958 4 S CA -0.195 58.076 58.200 0.120 0.000 0.920 4 S CB -0.555 62.833 63.200 0.313 0.000 0.776 4 S HN 0.736 nan 8.310 nan 0.000 0.517 5 L N -2.486 118.724 121.223 -0.022 0.000 4.555 5 L HA -0.294 4.046 4.340 0.000 0.000 0.431 5 L C 1.035 177.768 176.870 -0.228 0.000 1.136 5 L CA 0.856 55.619 54.840 -0.128 0.000 0.972 5 L CB -2.413 39.529 42.059 -0.195 0.000 1.999 5 L HN 0.454 nan 8.230 nan 0.000 0.900 6 W N -0.058 121.264 121.300 0.037 0.000 2.418 6 W HA 0.065 4.725 4.660 0.000 0.000 0.292 6 W C 1.935 178.468 176.519 0.023 0.000 1.213 6 W CA 0.422 57.781 57.345 0.024 0.000 1.283 6 W CB 0.043 29.515 29.460 0.019 0.000 1.119 6 W HN -0.012 nan 8.180 nan 0.000 0.542 7 R N 1.141 121.784 120.500 0.238 0.000 2.540 7 R HA 0.295 4.635 4.340 0.000 0.000 0.287 7 R C 0.070 176.424 176.300 0.090 0.000 0.980 7 R CA -0.899 55.289 56.100 0.147 0.000 0.966 7 R CB 0.862 31.245 30.300 0.139 0.000 1.106 7 R HN -0.078 nan 8.270 nan 0.000 0.480 8 R N 3.467 123.999 120.500 0.053 0.000 2.458 8 R HA 0.063 4.403 4.340 0.000 0.000 0.303 8 R C -1.703 174.611 176.300 0.023 0.000 1.013 8 R CA -1.094 55.018 56.100 0.020 0.000 1.026 8 R CB 0.123 30.425 30.300 0.003 0.000 0.948 8 R HN 0.311 nan 8.270 nan 0.000 0.417 9 P HA -0.050 nan 4.420 nan 0.000 0.240 9 P C -0.166 177.075 177.300 -0.097 0.000 1.594 9 P CA 0.348 63.430 63.100 -0.030 0.000 1.184 9 P CB 0.081 31.721 31.700 -0.099 0.000 1.915 10 V N 4.259 124.144 119.914 -0.048 0.000 2.472 10 V HA 0.464 4.584 4.120 0.000 0.000 0.290 10 V C 0.114 176.162 176.094 -0.077 0.000 1.037 10 V CA -0.478 61.771 62.300 -0.086 0.000 0.908 10 V CB 1.838 33.625 31.823 -0.060 0.000 0.985 10 V HN 0.265 nan 8.190 nan 0.000 0.454 11 V N 3.330 123.160 119.914 -0.140 0.000 3.119 11 V HA 0.749 4.869 4.120 0.000 0.000 0.311 11 V C -0.194 175.816 176.094 -0.139 0.000 1.259 11 V CA -0.651 61.591 62.300 -0.096 0.000 1.067 11 V CB 1.825 33.589 31.823 -0.098 0.000 1.123 11 V HN 0.765 nan 8.190 nan 0.000 0.463 12 T N 1.422 115.924 114.554 -0.086 0.000 2.794 12 T HA 0.850 5.200 4.350 0.000 0.000 0.280 12 T C -0.101 174.553 174.700 -0.077 0.000 0.987 12 T CA 0.268 62.310 62.100 -0.097 0.000 0.993 12 T CB 1.219 70.072 68.868 -0.024 0.000 0.939 12 T HN 1.358 nan 8.240 nan 0.000 0.449 13 A N 2.502 125.237 122.820 -0.141 0.000 2.386 13 A HA 0.783 5.103 4.320 0.000 0.000 0.308 13 A C -1.271 176.308 177.584 -0.008 0.000 1.128 13 A CA -0.751 51.265 52.037 -0.034 0.000 0.789 13 A CB 0.961 19.853 19.000 -0.179 0.000 1.325 13 A HN 0.914 nan 8.150 nan 0.000 0.437 14 H N 0.283 119.376 119.070 0.039 0.000 2.970 14 H HA 0.444 5.000 4.556 0.000 0.000 0.315 14 H C -0.928 174.434 175.328 0.056 0.000 0.992 14 H CA -0.136 55.930 56.048 0.029 0.000 1.363 14 H CB 0.953 30.730 29.762 0.024 0.000 1.532 14 H HN 0.483 nan 8.280 nan 0.000 0.514 15 I N 2.403 123.042 120.570 0.116 0.000 2.312 15 I HA 0.077 4.247 4.170 0.000 0.000 0.291 15 I C 0.571 176.727 176.117 0.065 0.000 1.031 15 I CA -0.232 61.129 61.300 0.102 0.000 1.293 15 I CB 0.918 38.967 38.000 0.081 0.000 1.403 15 I HN 0.742 nan 8.210 nan 0.000 0.484 16 E N 4.982 125.222 120.200 0.066 0.000 2.165 16 E HA -0.312 4.038 4.350 0.000 0.000 0.203 16 E C 1.040 177.669 176.600 0.049 0.000 1.335 16 E CA 0.740 57.166 56.400 0.043 0.000 0.708 16 E CB -0.842 28.865 29.700 0.011 0.000 1.105 16 E HN 1.130 nan 8.360 nan 0.000 0.346 17 G N 0.123 108.977 108.800 0.090 0.000 2.729 17 G HA2 -0.369 3.591 3.960 0.000 0.000 0.216 17 G HA3 -0.369 3.591 3.960 0.000 0.000 0.216 17 G C 0.044 175.031 174.900 0.144 0.000 1.252 17 G CA 0.101 45.265 45.100 0.107 0.000 0.751 17 G HN 0.406 nan 8.290 nan 0.000 0.527 18 Q N 2.571 122.406 119.800 0.057 0.000 2.281 18 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 18 Q C -2.459 173.454 176.000 -0.145 0.000 1.053 18 Q CA -1.446 54.347 55.803 -0.017 0.000 0.905 18 Q CB 0.938 29.657 28.738 -0.031 0.000 1.195 18 Q HN 0.297 nan 8.270 nan 0.000 0.398 19 P HA -0.050 nan 4.420 nan 0.000 0.263 19 P C -1.161 175.963 177.300 -0.293 0.000 1.195 19 P CA 0.105 62.865 63.100 -0.567 0.000 0.762 19 P CB 0.528 31.933 31.700 -0.491 0.000 0.799 20 V N 0.398 120.152 119.914 -0.268 0.000 2.932 20 V HA 0.464 4.584 4.120 0.000 0.000 0.307 20 V C -0.550 175.422 176.094 -0.204 0.000 1.147 20 V CA -1.045 61.144 62.300 -0.184 0.000 0.951 20 V CB 2.443 34.183 31.823 -0.138 0.000 1.031 20 V HN 0.159 nan 8.190 nan 0.000 0.426 21 E N 2.839 122.940 120.200 -0.165 0.000 2.223 21 E HA 0.545 4.895 4.350 0.000 0.000 0.282 21 E C -0.175 176.302 176.600 -0.206 0.000 1.046 21 E CA 0.013 56.316 56.400 -0.162 0.000 0.857 21 E CB 1.698 31.335 29.700 -0.105 0.000 1.055 21 E HN 0.981 nan 8.360 nan 0.000 0.409 22 V N 0.799 120.534 119.914 -0.299 0.000 3.001 22 V HA 0.546 4.666 4.120 0.000 0.000 0.314 22 V C -0.464 175.473 176.094 -0.263 0.000 1.099 22 V CA -1.341 60.746 62.300 -0.355 0.000 0.989 22 V CB 1.938 33.265 31.823 -0.827 0.000 1.040 22 V HN 0.409 nan 8.190 nan 0.000 0.434 23 L N 2.932 124.056 121.223 -0.166 0.000 2.282 23 L HA 0.605 4.945 4.340 0.000 0.000 0.288 23 L C -0.507 176.315 176.870 -0.081 0.000 1.033 23 L CA -0.526 54.248 54.840 -0.110 0.000 0.807 23 L CB 1.148 43.170 42.059 -0.062 0.000 1.209 23 L HN 0.684 nan 8.230 nan 0.000 0.423 24 L N 5.106 126.260 121.223 -0.116 0.000 2.515 24 L HA 0.250 4.590 4.340 0.000 0.000 0.281 24 L C -0.436 176.404 176.870 -0.051 0.000 1.131 24 L CA 0.472 55.255 54.840 -0.095 0.000 0.905 24 L CB -0.311 41.601 42.059 -0.245 0.000 1.246 24 L HN 0.579 nan 8.230 nan 0.000 0.463 25 D N 1.008 121.408 120.400 -0.001 0.000 2.414 25 D HA 0.217 4.857 4.640 0.000 0.000 0.232 25 D C 1.122 177.419 176.300 -0.004 0.000 1.070 25 D CA -0.178 53.819 54.000 -0.006 0.000 0.839 25 D CB 1.337 42.142 40.800 0.008 0.000 1.079 25 D HN 0.568 nan 8.370 nan 0.000 0.521 26 T N -0.094 114.452 114.554 -0.015 0.000 3.088 26 T HA 0.103 4.453 4.350 0.000 0.000 0.259 26 T C 1.717 176.410 174.700 -0.012 0.000 1.122 26 T CA 0.442 62.535 62.100 -0.012 0.000 1.095 26 T CB 0.129 68.988 68.868 -0.015 0.000 0.930 26 T HN 0.318 nan 8.240 nan 0.000 0.508 27 G N 0.816 109.608 108.800 -0.014 0.000 2.813 27 G HA2 0.473 4.433 3.960 0.000 0.000 0.209 27 G HA3 0.473 4.433 3.960 0.000 0.000 0.209 27 G C 0.488 175.381 174.900 -0.012 0.000 1.150 27 G CA 0.068 45.158 45.100 -0.016 0.000 0.785 27 G HN 0.805 nan 8.290 nan 0.000 0.535 28 A N 0.348 123.164 122.820 -0.006 0.000 2.276 28 A HA 0.557 4.877 4.320 0.000 0.000 0.316 28 A C 0.497 178.080 177.584 -0.001 0.000 1.229 28 A CA -0.474 51.562 52.037 -0.001 0.000 0.851 28 A CB 0.967 19.973 19.000 0.010 0.000 1.165 28 A HN 0.026 nan 8.150 nan 0.000 0.513 29 D N 0.764 121.163 120.400 -0.001 0.000 2.194 29 D HA -0.000 4.640 4.640 0.000 0.000 0.204 29 D C 0.188 176.485 176.300 -0.006 0.000 0.964 29 D CA 1.486 55.485 54.000 -0.002 0.000 0.846 29 D CB 0.285 41.087 40.800 0.003 0.000 0.962 29 D HN 0.674 nan 8.370 nan 0.000 0.490 30 D N -0.797 119.602 120.400 -0.001 0.000 2.553 30 D HA 0.348 4.988 4.640 0.000 0.000 0.249 30 D C -0.627 175.672 176.300 -0.002 0.000 1.062 30 D CA -0.544 53.451 54.000 -0.008 0.000 1.085 30 D CB 1.672 42.475 40.800 0.005 0.000 1.350 30 D HN -0.274 nan 8.370 nan 0.000 0.575 31 S N 0.189 115.879 115.700 -0.016 0.000 2.449 31 S HA 0.547 5.017 4.470 0.000 0.000 0.310 31 S C -0.112 174.524 174.600 0.060 0.000 1.096 31 S CA -0.605 57.604 58.200 0.015 0.000 1.095 31 S CB 0.626 63.742 63.200 -0.140 0.000 1.007 31 S HN 0.221 nan 8.310 nan 0.000 0.474 32 I N 3.537 124.163 120.570 0.093 0.000 2.478 32 I HA 0.494 4.664 4.170 0.000 0.000 0.287 32 I C -0.549 175.620 176.117 0.088 0.000 1.042 32 I CA -1.088 60.259 61.300 0.079 0.000 1.067 32 I CB 1.793 39.824 38.000 0.051 0.000 1.233 32 I HN 0.369 nan 8.210 nan 0.000 0.431 33 V N 1.447 121.410 119.914 0.082 0.000 2.864 33 V HA 0.765 4.886 4.120 0.000 0.000 0.314 33 V C -0.429 175.681 176.094 0.027 0.000 1.073 33 V CA -0.377 61.959 62.300 0.059 0.000 0.956 33 V CB 1.858 33.726 31.823 0.075 0.000 1.023 33 V HN 0.764 nan 8.190 nan 0.000 0.435 34 T N 1.381 115.938 114.554 0.006 0.000 2.916 34 T HA 0.714 5.064 4.350 0.000 0.000 0.292 34 T C 0.735 175.424 174.700 -0.018 0.000 1.055 34 T CA 0.714 62.811 62.100 -0.006 0.000 1.009 34 T CB 1.200 70.064 68.868 -0.006 0.000 1.118 34 T HN 2.556 nan 8.240 nan 0.000 0.497 35 G N 1.704 110.490 108.800 -0.023 0.000 2.136 35 G HA2 -0.146 3.814 3.960 0.000 0.000 0.242 35 G HA3 -0.146 3.814 3.960 0.000 0.000 0.242 35 G C -0.077 174.801 174.900 -0.037 0.000 0.989 35 G CA 0.375 45.457 45.100 -0.029 0.000 0.682 35 G HN 0.889 nan 8.290 nan 0.000 0.522 36 I N -1.134 119.411 120.570 -0.042 0.000 2.894 36 I HA 0.773 4.943 4.170 0.000 0.000 0.302 36 I C -1.585 174.489 176.117 -0.072 0.000 1.188 36 I CA -1.230 60.036 61.300 -0.057 0.000 1.014 36 I CB 2.234 40.200 38.000 -0.057 0.000 1.242 36 I HN -0.019 nan 8.210 nan 0.000 0.430 37 E N 4.945 125.089 120.200 -0.093 0.000 2.263 37 E HA 0.420 4.771 4.350 0.000 0.000 0.268 37 E C -0.599 175.894 176.600 -0.177 0.000 0.884 37 E CA -0.314 56.022 56.400 -0.106 0.000 0.766 37 E CB 2.016 31.682 29.700 -0.057 0.000 1.196 37 E HN 0.550 nan 8.360 nan 0.000 0.416 38 L N 1.909 122.921 121.223 -0.351 0.000 2.693 38 L HA 0.589 4.929 4.340 0.000 0.000 0.235 38 L C 0.798 177.485 176.870 -0.306 0.000 1.127 38 L CA 0.110 54.632 54.840 -0.531 0.000 0.914 38 L CB 0.091 41.449 42.059 -1.169 0.000 1.193 38 L HN 0.689 nan 8.230 nan 0.000 0.502 39 G N 0.847 109.638 108.800 -0.016 0.000 2.423 39 G HA2 -0.114 3.847 3.960 0.000 0.000 0.684 39 G HA3 -0.114 3.847 3.960 0.000 0.000 0.684 39 G C -2.544 172.550 174.900 0.324 0.000 1.309 39 G CA -0.313 44.871 45.100 0.140 0.000 0.950 39 G HN -0.116 nan 8.290 nan 0.000 0.587 40 P HA 0.049 nan 4.420 nan 0.000 0.231 40 P C 0.101 177.319 177.300 -0.135 0.000 1.168 40 P CA 0.727 63.826 63.100 -0.002 0.000 0.779 40 P CB 0.096 31.648 31.700 -0.246 0.000 0.844 41 H N 1.010 120.192 119.070 0.188 0.000 3.008 41 H HA 0.249 4.805 4.556 0.000 0.000 0.268 41 H C -0.032 175.310 175.328 0.022 0.000 1.323 41 H CA -0.235 55.831 56.048 0.030 0.000 1.401 41 H CB -0.967 28.836 29.762 0.068 0.000 1.556 41 H HN 0.282 nan 8.280 nan 0.000 0.502 42 Y N -1.237 119.017 120.300 -0.077 0.000 2.655 42 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 42 Y C -0.737 175.046 175.900 -0.195 0.000 1.154 42 Y CA -1.384 56.504 58.100 -0.353 0.000 1.055 42 Y CB 0.814 38.767 38.460 -0.845 0.000 1.295 42 Y HN 0.026 nan 8.280 nan 0.000 0.465 43 T N 3.299 117.793 114.554 -0.099 0.000 2.786 43 T HA 0.468 4.818 4.350 0.000 0.000 0.283 43 T C -2.921 171.833 174.700 0.089 0.000 0.992 43 T CA -1.527 60.533 62.100 -0.066 0.000 0.954 43 T CB 1.372 70.209 68.868 -0.051 0.000 0.934 43 T HN 0.359 nan 8.240 nan 0.000 0.440 44 P HA 0.294 nan 4.420 nan 0.000 0.268 44 P C -0.343 176.990 177.300 0.055 0.000 1.205 44 P CA -0.346 62.837 63.100 0.139 0.000 0.771 44 P CB 0.612 32.385 31.700 0.122 0.000 0.858 45 K N 2.141 122.567 120.400 0.043 0.000 2.509 45 K HA 0.583 4.903 4.320 0.000 0.000 0.266 45 K C -0.895 175.726 176.600 0.036 0.000 0.987 45 K CA -0.664 55.640 56.287 0.029 0.000 0.868 45 K CB 2.040 34.557 32.500 0.028 0.000 1.421 45 K HN 0.285 nan 8.250 nan 0.000 0.444 46 I N 2.042 122.637 120.570 0.041 0.000 2.465 46 I HA 0.368 4.538 4.170 0.000 0.000 0.291 46 I C -0.035 176.168 176.117 0.144 0.000 1.014 46 I CA -0.900 60.444 61.300 0.074 0.000 1.093 46 I CB 1.713 39.710 38.000 -0.004 0.000 1.267 46 I HN 0.410 nan 8.210 nan 0.000 0.431 47 V N 2.386 122.420 119.914 0.200 0.000 3.102 47 V HA 1.037 5.157 4.120 0.000 0.000 0.312 47 V C -0.188 176.038 176.094 0.221 0.000 1.135 47 V CA -0.676 61.737 62.300 0.187 0.000 1.022 47 V CB 1.896 33.770 31.823 0.084 0.000 1.056 47 V HN 0.800 nan 8.190 nan 0.000 0.436 48 G N -0.132 108.684 108.800 0.027 0.000 2.470 48 G HA2 0.738 4.699 3.960 0.000 0.000 0.320 48 G HA3 0.738 4.699 3.960 0.000 0.000 0.320 48 G C -0.205 174.556 174.900 -0.232 0.000 1.245 48 G CA -0.070 44.802 45.100 -0.379 0.000 0.935 48 G HN 1.363 nan 8.290 nan 0.000 0.476 49 G N 0.336 108.993 108.800 -0.237 0.000 3.122 49 G HA2 0.431 4.391 3.960 0.000 0.000 0.180 49 G HA3 0.431 4.391 3.960 0.000 0.000 0.180 49 G C 0.637 175.440 174.900 -0.162 0.000 1.279 49 G CA -0.515 44.498 45.100 -0.145 0.000 0.987 49 G HN 0.568 nan 8.290 nan 0.000 0.589 50 I N -0.235 120.271 120.570 -0.106 0.000 2.852 50 I HA 0.179 4.349 4.170 0.000 0.000 0.264 50 I C 2.285 178.347 176.117 -0.091 0.000 1.179 50 I CA 1.131 62.375 61.300 -0.093 0.000 1.480 50 I CB 0.319 38.282 38.000 -0.061 0.000 1.111 50 I HN 0.482 nan 8.210 nan 0.000 0.441 51 G N 0.024 108.775 108.800 -0.082 0.000 2.986 51 G HA2 0.482 4.442 3.960 0.000 0.000 0.213 51 G HA3 0.482 4.442 3.960 0.000 0.000 0.213 51 G C 0.591 175.444 174.900 -0.078 0.000 1.156 51 G CA 0.503 45.565 45.100 -0.063 0.000 0.763 51 G HN 0.616 nan 8.290 nan 0.000 0.547 52 G N -0.929 107.784 108.800 -0.145 0.000 2.334 52 G HA2 0.162 4.123 3.960 0.000 0.000 0.315 52 G HA3 0.162 4.123 3.960 0.000 0.000 0.315 52 G C -1.064 173.712 174.900 -0.208 0.000 1.284 52 G CA -1.214 43.768 45.100 -0.197 0.000 0.985 52 G HN 0.111 nan 8.290 nan 0.000 0.504 53 F N 0.961 120.911 119.950 -0.000 0.000 2.495 53 F HA 0.579 5.106 4.527 0.000 0.000 0.365 53 F C 1.364 177.164 175.800 -0.000 0.000 1.090 53 F CA 0.306 58.306 58.000 -0.000 0.000 1.235 53 F CB 0.756 39.756 39.000 0.000 0.000 1.119 53 F HN 0.573 nan 8.300 nan 0.000 0.562 54 I N 0.044 120.736 120.570 0.203 0.000 3.067 54 I HA 0.638 4.808 4.170 0.000 0.000 0.312 54 I C -1.177 175.004 176.117 0.106 0.000 1.073 54 I CA -1.187 60.181 61.300 0.114 0.000 1.016 54 I CB 2.195 40.230 38.000 0.058 0.000 1.227 54 I HN 0.357 nan 8.210 nan 0.000 0.456 55 N N 0.862 119.599 118.700 0.061 0.000 2.405 55 N HA 0.714 5.455 4.740 0.000 0.000 0.299 55 N C -1.029 174.494 175.510 0.023 0.000 1.075 55 N CA -0.581 52.494 53.050 0.042 0.000 0.884 55 N CB 1.990 40.493 38.487 0.027 0.000 1.194 55 N HN 0.873 nan 8.380 nan 0.000 0.491 56 T N -1.985 112.579 114.554 0.016 0.000 2.901 56 T HA 0.526 4.877 4.350 0.000 0.000 0.293 56 T C -0.738 173.937 174.700 -0.042 0.000 1.084 56 T CA -1.084 61.012 62.100 -0.006 0.000 1.008 56 T CB 1.519 70.398 68.868 0.019 0.000 1.170 56 T HN 0.200 nan 8.240 nan 0.000 0.509 57 K N 1.136 121.470 120.400 -0.111 0.000 2.265 57 K HA 0.412 4.732 4.320 0.000 0.000 0.267 57 K C -0.492 175.989 176.600 -0.198 0.000 0.994 57 K CA -0.551 55.563 56.287 -0.290 0.000 0.860 57 K CB 1.687 33.824 32.500 -0.605 0.000 1.099 57 K HN 0.728 nan 8.250 nan 0.000 0.448 58 E N 3.625 123.719 120.200 -0.178 0.000 2.151 58 E HA 0.197 4.548 4.350 0.000 0.000 0.275 58 E C -1.417 175.029 176.600 -0.255 0.000 0.936 58 E CA -0.680 55.653 56.400 -0.112 0.000 0.777 58 E CB 0.710 30.395 29.700 -0.025 0.000 1.108 58 E HN 0.406 nan 8.360 nan 0.000 0.401 59 Y N 3.073 123.423 120.300 0.085 0.000 2.328 59 Y HA 0.349 4.899 4.550 0.000 0.000 0.336 59 Y C 0.045 175.973 175.900 0.046 0.000 0.960 59 Y CA -0.925 57.225 58.100 0.084 0.000 1.134 59 Y CB 1.649 40.154 38.460 0.075 0.000 1.166 59 Y HN 0.320 nan 8.280 nan 0.000 0.464 60 K N 1.874 122.369 120.400 0.158 0.000 2.098 60 K HA 0.269 4.589 4.320 0.000 0.000 0.261 60 K C 0.188 176.841 176.600 0.088 0.000 0.987 60 K CA -0.687 55.654 56.287 0.090 0.000 0.916 60 K CB 0.587 33.118 32.500 0.052 0.000 1.039 60 K HN 0.739 nan 8.250 nan 0.000 0.455 61 N N -0.055 118.676 118.700 0.051 0.000 2.747 61 N HA -0.176 4.564 4.740 0.000 0.000 0.249 61 N C -0.969 174.568 175.510 0.045 0.000 1.107 61 N CA 0.152 53.227 53.050 0.041 0.000 0.707 61 N CB -0.740 37.770 38.487 0.040 0.000 1.054 61 N HN 0.148 nan 8.380 nan 0.000 0.555 62 V N 1.662 121.603 119.914 0.045 0.000 2.508 62 V HA 0.021 4.141 4.120 0.000 0.000 0.281 62 V C 0.890 176.999 176.094 0.024 0.000 1.041 62 V CA -0.059 62.263 62.300 0.037 0.000 1.016 62 V CB 1.111 32.955 31.823 0.035 0.000 0.984 62 V HN 0.143 nan 8.190 nan 0.000 0.478 63 K N 6.196 126.614 120.400 0.029 0.000 2.298 63 K HA 0.638 4.958 4.320 0.000 0.000 0.280 63 K C -0.973 175.657 176.600 0.051 0.000 1.032 63 K CA -0.273 56.033 56.287 0.032 0.000 0.958 63 K CB 1.044 33.562 32.500 0.031 0.000 0.978 63 K HN 0.502 nan 8.250 nan 0.000 0.472 64 I N 1.296 121.902 120.570 0.059 0.000 2.769 64 I HA 0.232 4.402 4.170 0.000 0.000 0.298 64 I C -1.344 174.840 176.117 0.111 0.000 1.128 64 I CA -0.842 60.524 61.300 0.109 0.000 1.031 64 I CB 2.548 40.605 38.000 0.096 0.000 1.235 64 I HN 0.836 nan 8.210 nan 0.000 0.423 65 E N 5.146 125.438 120.200 0.153 0.000 2.281 65 E HA 0.671 5.021 4.350 0.000 0.000 0.266 65 E C -2.076 174.626 176.600 0.171 0.000 0.893 65 E CA -0.539 55.933 56.400 0.120 0.000 0.798 65 E CB 1.676 31.408 29.700 0.054 0.000 1.245 65 E HN 0.349 nan 8.360 nan 0.000 0.410 66 V N 3.591 123.599 119.914 0.156 0.000 2.808 66 V HA 0.568 4.688 4.120 0.000 0.000 0.308 66 V C -0.027 176.136 176.094 0.116 0.000 1.099 66 V CA -1.173 61.217 62.300 0.149 0.000 0.920 66 V CB 1.086 33.034 31.823 0.207 0.000 1.014 66 V HN 0.771 nan 8.190 nan 0.000 0.425 67 L N 2.729 124.014 121.223 0.103 0.000 6.963 67 L HA -0.196 4.144 4.340 0.000 0.000 0.053 67 L C 1.725 178.643 176.870 0.080 0.000 1.740 67 L CA 2.211 57.115 54.840 0.107 0.000 1.613 67 L CB -1.879 40.261 42.059 0.135 0.000 2.780 67 L HN 1.132 nan 8.230 nan 0.000 1.092 68 G N 0.061 108.903 108.800 0.070 0.000 3.448 68 G HA2 0.365 4.325 3.960 0.000 0.000 0.261 68 G HA3 0.365 4.325 3.960 0.000 0.000 0.261 68 G C 0.174 175.099 174.900 0.042 0.000 1.173 68 G CA 0.128 45.256 45.100 0.047 0.000 0.835 68 G HN 0.432 nan 8.290 nan 0.000 0.534 69 K N 0.260 120.693 120.400 0.054 0.000 2.259 69 K HA 0.606 4.926 4.320 0.000 0.000 0.252 69 K C -0.241 176.389 176.600 0.049 0.000 0.936 69 K CA -0.532 55.784 56.287 0.048 0.000 0.810 69 K CB 2.127 34.658 32.500 0.052 0.000 1.143 69 K HN -0.015 nan 8.250 nan 0.000 0.427 70 R N 2.638 123.159 120.500 0.034 0.000 2.265 70 R HA 0.527 4.868 4.340 0.000 0.000 0.328 70 R C -0.272 176.045 176.300 0.028 0.000 0.969 70 R CA -0.474 55.645 56.100 0.032 0.000 0.832 70 R CB 0.354 30.666 30.300 0.019 0.000 1.139 70 R HN 0.700 nan 8.270 nan 0.000 0.457 71 I N -1.779 118.808 120.570 0.029 0.000 3.322 71 I HA 0.654 4.824 4.170 0.000 0.000 0.313 71 I C -1.144 174.978 176.117 0.008 0.000 1.129 71 I CA -1.293 60.015 61.300 0.013 0.000 0.963 71 I CB 2.370 40.370 38.000 0.000 0.000 1.273 71 I HN 0.242 nan 8.210 nan 0.000 0.473 72 K N 0.455 120.852 120.400 -0.005 0.000 2.427 72 K HA 0.807 5.127 4.320 0.000 0.000 0.252 72 K C -0.769 175.816 176.600 -0.025 0.000 0.931 72 K CA -0.488 55.795 56.287 -0.005 0.000 0.793 72 K CB 2.261 34.763 32.500 0.003 0.000 1.211 72 K HN 1.024 nan 8.250 nan 0.000 0.426 73 G N 0.371 109.152 108.800 -0.032 0.000 2.682 73 G HA2 0.356 4.316 3.960 0.000 0.000 0.303 73 G HA3 0.356 4.316 3.960 0.000 0.000 0.303 73 G C -1.390 173.495 174.900 -0.025 0.000 1.341 73 G CA -0.516 44.553 45.100 -0.052 0.000 0.784 73 G HN 0.404 nan 8.290 nan 0.000 0.497 74 T N 1.278 115.812 114.554 -0.034 0.000 2.771 74 T HA 0.608 4.958 4.350 0.000 0.000 0.281 74 T C -0.440 174.254 174.700 -0.011 0.000 0.982 74 T CA -0.156 61.947 62.100 0.006 0.000 0.978 74 T CB 0.924 69.794 68.868 0.003 0.000 0.930 74 T HN 0.264 nan 8.240 nan 0.000 0.447 75 I N 3.385 123.989 120.570 0.056 0.000 2.608 75 I HA 0.479 4.649 4.170 0.000 0.000 0.295 75 I C -0.249 175.965 176.117 0.162 0.000 1.049 75 I CA -0.866 60.473 61.300 0.066 0.000 1.063 75 I CB 2.112 40.150 38.000 0.063 0.000 1.248 75 I HN 0.554 nan 8.210 nan 0.000 0.424 76 M N 4.379 124.054 119.600 0.125 0.000 2.528 76 M HA 0.428 4.908 4.480 0.000 0.000 0.321 76 M C -0.368 176.011 176.300 0.133 0.000 1.153 76 M CA -0.558 54.822 55.300 0.133 0.000 0.951 76 M CB 2.537 35.178 32.600 0.069 0.000 1.705 76 M HN 0.654 nan 8.290 nan 0.000 0.451 77 T N -0.314 114.325 114.554 0.142 0.000 2.885 77 T HA 0.973 5.323 4.350 0.000 0.000 0.285 77 T C -0.155 174.565 174.700 0.033 0.000 1.019 77 T CA -0.656 61.496 62.100 0.087 0.000 1.010 77 T CB 2.101 71.024 68.868 0.091 0.000 1.022 77 T HN 0.938 nan 8.240 nan 0.000 0.466 78 G N 0.400 109.210 108.800 0.016 0.000 2.341 78 G HA2 0.368 4.328 3.960 0.000 0.000 0.299 78 G HA3 0.368 4.328 3.960 0.000 0.000 0.299 78 G C -1.775 173.127 174.900 0.004 0.000 1.274 78 G CA -0.733 44.369 45.100 0.004 0.000 0.853 78 G HN 0.662 nan 8.290 nan 0.000 0.493 79 D N 0.993 121.396 120.400 0.005 0.000 2.619 79 D HA 0.439 5.080 4.640 0.000 0.000 0.224 79 D C 0.214 176.515 176.300 0.003 0.000 1.133 79 D CA 0.138 54.139 54.000 0.003 0.000 1.017 79 D CB 0.114 40.916 40.800 0.004 0.000 1.077 79 D HN 0.395 nan 8.370 nan 0.000 0.503 80 T N 1.402 115.958 114.554 0.003 0.000 2.867 80 T HA 0.395 4.746 4.350 0.000 0.000 0.282 80 T C -1.454 173.243 174.700 -0.005 0.000 1.000 80 T CA -1.826 60.275 62.100 0.001 0.000 1.042 80 T CB 1.523 70.395 68.868 0.007 0.000 0.973 80 T HN 0.039 nan 8.240 nan 0.000 0.465 81 P HA 0.225 nan 4.420 nan 0.000 0.220 81 P C -0.020 177.272 177.300 -0.014 0.000 1.148 81 P CA 0.629 63.723 63.100 -0.011 0.000 0.803 81 P CB 0.208 31.901 31.700 -0.012 0.000 0.782 82 I N -1.595 118.967 120.570 -0.013 0.000 2.752 82 I HA 0.251 4.421 4.170 0.000 0.000 0.295 82 I C -1.357 174.751 176.117 -0.014 0.000 1.219 82 I CA -1.195 60.094 61.300 -0.019 0.000 1.030 82 I CB 1.931 39.918 38.000 -0.022 0.000 1.259 82 I HN -0.367 nan 8.210 nan 0.000 0.423 83 N N 7.816 126.500 118.700 -0.026 0.000 2.475 83 N HA 0.373 5.113 4.740 0.000 0.000 0.267 83 N C -0.750 174.758 175.510 -0.003 0.000 1.169 83 N CA 0.110 53.153 53.050 -0.012 0.000 0.947 83 N CB 0.716 39.174 38.487 -0.048 0.000 1.061 83 N HN 0.468 nan 8.380 nan 0.000 0.466 84 I N -1.608 119.003 120.570 0.068 0.000 2.545 84 I HA 0.524 4.694 4.170 0.000 0.000 0.292 84 I C -1.207 175.079 176.117 0.282 0.000 1.040 84 I CA -0.840 60.523 61.300 0.104 0.000 1.068 84 I CB 1.402 39.437 38.000 0.058 0.000 1.251 84 I HN 0.016 nan 8.210 nan 0.000 0.424 85 F N 4.380 124.307 119.950 -0.038 0.000 2.332 85 F HA 0.699 5.226 4.527 0.000 0.000 0.368 85 F C 0.869 176.646 175.800 -0.038 0.000 1.110 85 F CA -0.888 57.091 58.000 -0.035 0.000 1.087 85 F CB 1.488 40.460 39.000 -0.048 0.000 1.235 85 F HN 0.703 nan 8.300 nan 0.000 0.470 86 G N 3.319 112.160 108.800 0.069 0.000 2.537 86 G HA2 0.281 4.242 3.960 0.000 0.000 0.297 86 G HA3 0.281 4.242 3.960 0.000 0.000 0.297 86 G C 0.899 175.792 174.900 -0.013 0.000 1.310 86 G CA -0.696 44.416 45.100 0.020 0.000 1.027 86 G HN 0.597 nan 8.290 nan 0.000 0.505 87 R N -0.469 120.023 120.500 -0.013 0.000 2.249 87 R HA -0.154 4.186 4.340 0.000 0.000 0.230 87 R C 2.137 178.419 176.300 -0.031 0.000 1.121 87 R CA 1.600 57.690 56.100 -0.017 0.000 0.997 87 R CB -0.267 30.026 30.300 -0.011 0.000 0.867 87 R HN 0.767 nan 8.270 nan 0.000 0.465 88 N N 0.151 118.822 118.700 -0.048 0.000 2.331 88 N HA -0.103 4.637 4.740 0.000 0.000 0.180 88 N C 1.547 177.002 175.510 -0.092 0.000 1.019 88 N CA 0.773 53.787 53.050 -0.060 0.000 0.881 88 N CB -0.027 38.423 38.487 -0.061 0.000 0.972 88 N HN 0.164 nan 8.380 nan 0.000 0.435 89 L N -0.146 120.994 121.223 -0.139 0.000 2.316 89 L HA 0.191 4.531 4.340 0.000 0.000 0.207 89 L C 2.153 178.972 176.870 -0.085 0.000 1.070 89 L CA 0.137 54.864 54.840 -0.189 0.000 0.820 89 L CB -0.293 41.490 42.059 -0.461 0.000 0.992 89 L HN 0.179 nan 8.230 nan 0.000 0.466 90 L N 0.235 121.433 121.223 -0.041 0.000 2.079 90 L HA -0.203 4.138 4.340 0.000 0.000 0.210 90 L C 2.789 179.658 176.870 -0.002 0.000 1.081 90 L CA 2.064 56.903 54.840 -0.002 0.000 0.752 90 L CB -1.196 40.864 42.059 0.003 0.000 0.896 90 L HN 0.474 nan 8.230 nan 0.000 0.433 91 T N -2.621 111.925 114.554 -0.013 0.000 2.857 91 T HA -0.029 4.321 4.350 0.000 0.000 0.266 91 T C 2.019 176.714 174.700 -0.007 0.000 1.048 91 T CA 0.788 62.884 62.100 -0.007 0.000 1.139 91 T CB -0.309 68.552 68.868 -0.011 0.000 0.874 91 T HN 0.299 nan 8.240 nan 0.000 0.455 92 A N 1.556 124.364 122.820 -0.021 0.000 1.933 92 A HA 0.112 4.432 4.320 0.000 0.000 0.218 92 A C 2.211 179.794 177.584 -0.001 0.000 1.175 92 A CA 1.274 53.300 52.037 -0.018 0.000 0.628 92 A CB -0.848 18.128 19.000 -0.039 0.000 0.814 92 A HN 0.436 nan 8.150 nan 0.000 0.444 93 L N -1.309 119.919 121.223 0.008 0.000 2.395 93 L HA 0.179 4.520 4.340 0.000 0.000 0.218 93 L C 1.868 178.758 176.870 0.034 0.000 1.130 93 L CA 1.340 56.199 54.840 0.032 0.000 0.826 93 L CB -0.576 41.514 42.059 0.052 0.000 0.941 93 L HN 0.658 nan 8.230 nan 0.000 0.451 94 G N -1.546 107.269 108.800 0.025 0.000 2.141 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 94 G C 0.483 175.404 174.900 0.036 0.000 0.982 94 G CA 0.171 45.287 45.100 0.028 0.000 0.662 94 G HN 0.222 nan 8.290 nan 0.000 0.527 95 M N 0.935 120.559 119.600 0.039 0.000 2.226 95 M HA 0.487 4.967 4.480 0.000 0.000 0.324 95 M C 0.972 177.294 176.300 0.037 0.000 1.112 95 M CA 0.820 56.150 55.300 0.049 0.000 1.176 95 M CB 1.046 33.670 32.600 0.040 0.000 1.430 95 M HN 0.670 nan 8.290 nan 0.000 0.462 96 S N 1.273 117.000 115.700 0.044 0.000 2.661 96 S HA 0.808 5.278 4.470 0.000 0.000 0.285 96 S C -1.248 173.374 174.600 0.036 0.000 1.138 96 S CA -1.110 57.109 58.200 0.033 0.000 0.855 96 S CB 1.992 65.212 63.200 0.032 0.000 1.136 96 S HN 0.639 nan 8.310 nan 0.000 0.484 97 L N 1.500 122.737 121.223 0.023 0.000 2.325 97 L HA 0.671 5.011 4.340 0.000 0.000 0.281 97 L C -1.303 175.577 176.870 0.016 0.000 1.004 97 L CA -0.148 54.704 54.840 0.019 0.000 0.823 97 L CB 0.907 42.969 42.059 0.005 0.000 1.236 97 L HN 0.934 nan 8.230 nan 0.000 0.415 98 N N 4.273 122.985 118.700 0.019 0.000 2.321 98 N HA 0.762 5.502 4.740 0.000 0.000 0.290 98 N C -1.635 173.880 175.510 0.009 0.000 1.212 98 N CA -0.878 52.181 53.050 0.015 0.000 0.767 98 N CB 2.370 40.870 38.487 0.022 0.000 1.494 98 N HN 0.462 nan 8.380 nan 0.000 0.479 99 L N 0.000 121.227 121.223 0.007 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.843 54.840 0.005 0.000 0.813 99 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502