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 1lqm_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.420 175.510 -0.150 0.000 1.280 3 N CA 0.000 52.975 53.050 -0.125 0.000 0.885 3 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 4 L N 0.792 121.882 121.223 -0.222 0.000 2.627 4 L HA 0.225 4.565 4.340 -0.000 0.000 0.233 4 L C 2.039 178.849 176.870 -0.099 0.000 1.144 4 L CA 0.799 55.530 54.840 -0.181 0.000 0.892 4 L CB -1.717 40.180 42.059 -0.269 0.000 1.039 4 L HN 0.288 nan 8.230 nan 0.000 0.442 5 S N -0.748 114.903 115.700 -0.081 0.000 2.400 5 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 5 S C 1.390 175.971 174.600 -0.030 0.000 1.025 5 S CA 1.195 59.368 58.200 -0.045 0.000 0.993 5 S CB -0.169 63.008 63.200 -0.039 0.000 0.808 5 S HN 0.393 nan 8.310 nan 0.000 0.478 6 D N 1.685 122.065 120.400 -0.034 0.000 2.149 6 D HA 0.099 4.739 4.640 -0.000 0.000 0.201 6 D C 1.911 178.201 176.300 -0.017 0.000 0.972 6 D CA 0.916 54.903 54.000 -0.023 0.000 0.835 6 D CB -0.307 40.478 40.800 -0.024 0.000 0.966 6 D HN 0.471 nan 8.370 nan 0.000 0.476 7 I N 0.667 121.226 120.570 -0.018 0.000 2.315 7 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 7 I C 2.394 178.511 176.117 -0.001 0.000 1.117 7 I CA 0.552 61.849 61.300 -0.005 0.000 1.404 7 I CB -0.052 37.949 38.000 0.001 0.000 1.071 7 I HN -0.061 nan 8.210 nan 0.000 0.419 8 I N 0.641 121.209 120.570 -0.003 0.000 2.090 8 I HA -0.323 3.847 4.170 -0.000 0.000 0.236 8 I C 2.711 178.825 176.117 -0.004 0.000 1.064 8 I CA 1.677 62.979 61.300 0.002 0.000 1.324 8 I CB -0.411 37.591 38.000 0.002 0.000 1.044 8 I HN 0.273 nan 8.210 nan 0.000 0.399 9 E N 1.436 121.631 120.200 -0.009 0.000 2.097 9 E HA -0.330 4.020 4.350 -0.000 0.000 0.196 9 E C 2.328 178.922 176.600 -0.010 0.000 1.000 9 E CA 2.284 58.677 56.400 -0.011 0.000 0.804 9 E CB -0.052 29.641 29.700 -0.013 0.000 0.740 9 E HN 0.417 nan 8.360 nan 0.000 0.454 10 K N 0.921 121.316 120.400 -0.008 0.000 2.280 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 10 K C 1.623 178.220 176.600 -0.006 0.000 1.047 10 K CA 1.665 57.948 56.287 -0.007 0.000 0.942 10 K CB -0.354 32.143 32.500 -0.005 0.000 0.739 10 K HN 0.236 nan 8.250 nan 0.000 0.457 11 E N -0.763 119.434 120.200 -0.006 0.000 2.498 11 E HA 0.015 4.365 4.350 -0.000 0.000 0.203 11 E C 0.766 177.361 176.600 -0.009 0.000 1.013 11 E CA 1.181 57.577 56.400 -0.007 0.000 0.927 11 E CB 1.153 30.851 29.700 -0.004 0.000 1.012 11 E HN 0.770 nan 8.360 nan 0.000 0.482 12 T N -4.866 109.682 114.554 -0.010 0.000 3.328 12 T HA 0.252 4.602 4.350 -0.000 0.000 0.297 12 T C 1.365 176.057 174.700 -0.015 0.000 0.882 12 T CA 0.309 62.402 62.100 -0.013 0.000 0.906 12 T CB 0.484 69.345 68.868 -0.013 0.000 1.210 12 T HN 0.106 nan 8.240 nan 0.000 0.631 13 G N 2.155 110.947 108.800 -0.013 0.000 2.180 13 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 13 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 13 G C -0.085 174.805 174.900 -0.017 0.000 0.989 13 G CA 0.530 45.622 45.100 -0.014 0.000 0.692 13 G HN 0.691 nan 8.290 nan 0.000 0.526 14 K N 0.201 120.590 120.400 -0.018 0.000 2.262 14 K HA 0.326 4.646 4.320 -0.000 0.000 0.282 14 K C 0.310 176.899 176.600 -0.019 0.000 1.066 14 K CA -0.327 55.947 56.287 -0.022 0.000 0.901 14 K CB 1.054 33.539 32.500 -0.025 0.000 1.089 14 K HN 0.258 nan 8.250 nan 0.000 0.476 15 Q N 3.754 123.542 119.800 -0.020 0.000 3.006 15 Q HA 0.222 4.562 4.340 -0.000 0.000 0.260 15 Q C -0.712 175.278 176.000 -0.016 0.000 1.356 15 Q CA -0.112 55.681 55.803 -0.017 0.000 1.070 15 Q CB 0.161 28.890 28.738 -0.016 0.000 1.507 15 Q HN 0.390 nan 8.270 nan 0.000 0.568 16 L N 0.323 121.538 121.223 -0.014 0.000 2.358 16 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 16 L C -0.356 176.514 176.870 -0.000 0.000 1.032 16 L CA -1.192 53.644 54.840 -0.007 0.000 0.805 16 L CB 1.659 43.715 42.059 -0.004 0.000 1.253 16 L HN 0.039 nan 8.230 nan 0.000 0.452 17 V N 2.081 122.002 119.914 0.011 0.000 2.448 17 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 17 V C 0.080 176.190 176.094 0.027 0.000 1.025 17 V CA -0.540 61.767 62.300 0.011 0.000 0.859 17 V CB 1.874 33.704 31.823 0.012 0.000 0.988 17 V HN 0.440 nan 8.190 nan 0.000 0.431 18 I N 4.596 125.177 120.570 0.018 0.000 2.598 18 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 18 I C 1.240 177.382 176.117 0.042 0.000 1.140 18 I CA 0.657 61.981 61.300 0.040 0.000 1.420 18 I CB 0.681 38.700 38.000 0.031 0.000 1.387 18 I HN 0.728 nan 8.210 nan 0.000 0.553 19 Q N 4.838 124.671 119.800 0.056 0.000 2.392 19 Q HA 0.102 4.442 4.340 -0.000 0.000 0.219 19 Q C -0.349 175.677 176.000 0.044 0.000 0.895 19 Q CA 0.357 56.188 55.803 0.046 0.000 0.929 19 Q CB 0.575 29.341 28.738 0.047 0.000 1.077 19 Q HN 0.772 nan 8.270 nan 0.000 0.532 20 E N -1.010 119.226 120.200 0.059 0.000 2.390 20 E HA 0.542 4.892 4.350 -0.000 0.000 0.280 20 E C -1.398 175.250 176.600 0.080 0.000 0.992 20 E CA -0.890 55.544 56.400 0.056 0.000 0.790 20 E CB 1.762 31.482 29.700 0.035 0.000 1.248 20 E HN -0.233 nan 8.360 nan 0.000 0.447 21 S N 1.906 117.649 115.700 0.072 0.000 2.789 21 S HA 0.400 4.870 4.470 -0.000 0.000 0.286 21 S C -0.580 174.020 174.600 0.001 0.000 1.153 21 S CA -0.745 57.486 58.200 0.051 0.000 1.084 21 S CB 0.398 63.711 63.200 0.187 0.000 1.036 21 S HN 0.408 nan 8.310 nan 0.000 0.484 22 I N 3.008 123.555 120.570 -0.037 0.000 2.437 22 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 22 I C -0.130 175.958 176.117 -0.048 0.000 0.984 22 I CA -1.020 60.264 61.300 -0.027 0.000 1.214 22 I CB 1.269 39.259 38.000 -0.018 0.000 1.365 22 I HN 0.494 nan 8.210 nan 0.000 0.469 23 L N 7.121 128.326 121.223 -0.030 0.000 2.276 23 L HA 0.517 4.856 4.340 -0.000 0.000 0.286 23 L C -0.617 176.230 176.870 -0.039 0.000 1.061 23 L CA 0.300 55.117 54.840 -0.038 0.000 0.807 23 L CB 0.510 42.556 42.059 -0.023 0.000 1.177 23 L HN 0.484 nan 8.230 nan 0.000 0.429 24 M N 6.123 125.692 119.600 -0.053 0.000 2.393 24 M HA 0.412 4.892 4.480 -0.000 0.000 0.299 24 M C -0.958 175.301 176.300 -0.069 0.000 1.103 24 M CA -0.667 54.604 55.300 -0.049 0.000 0.910 24 M CB 2.148 34.726 32.600 -0.037 0.000 1.659 24 M HN 0.444 nan 8.290 nan 0.000 0.445 25 L N 2.395 123.582 121.223 -0.059 0.000 2.464 25 L HA 0.220 4.560 4.340 -0.000 0.000 0.264 25 L C -1.452 175.368 176.870 -0.084 0.000 1.199 25 L CA -1.675 53.123 54.840 -0.071 0.000 0.818 25 L CB -0.087 41.942 42.059 -0.051 0.000 1.102 25 L HN 0.414 nan 8.230 nan 0.000 0.473 26 P HA -0.179 nan 4.420 nan 0.000 0.217 26 P C 0.838 178.102 177.300 -0.060 0.000 1.148 26 P CA 1.273 64.304 63.100 -0.116 0.000 0.828 26 P CB 0.275 31.906 31.700 -0.115 0.000 0.783 27 E N -0.551 119.626 120.200 -0.039 0.000 2.112 27 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 27 E C 1.958 178.555 176.600 -0.005 0.000 0.979 27 E CA 0.821 57.212 56.400 -0.015 0.000 0.814 27 E CB -0.630 29.062 29.700 -0.014 0.000 0.762 27 E HN 0.377 nan 8.360 nan 0.000 0.460 28 E N 0.389 120.582 120.200 -0.012 0.000 2.038 28 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 28 E C 2.113 178.722 176.600 0.015 0.000 1.000 28 E CA 1.613 58.012 56.400 -0.002 0.000 0.803 28 E CB -0.078 29.616 29.700 -0.010 0.000 0.750 28 E HN 0.091 nan 8.360 nan 0.000 0.448 29 V N 1.639 121.560 119.914 0.011 0.000 2.427 29 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 29 V C 2.371 178.524 176.094 0.099 0.000 1.051 29 V CA 1.763 64.097 62.300 0.057 0.000 1.048 29 V CB -0.569 31.270 31.823 0.026 0.000 0.666 29 V HN 0.301 nan 8.190 nan 0.000 0.456 30 E N 0.421 120.661 120.200 0.066 0.000 2.204 30 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 30 E C 2.117 178.759 176.600 0.070 0.000 0.990 30 E CA 1.542 57.993 56.400 0.086 0.000 0.821 30 E CB 0.126 29.857 29.700 0.051 0.000 0.750 30 E HN 0.797 nan 8.360 nan 0.000 0.477 31 E N -0.076 120.153 120.200 0.050 0.000 1.998 31 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 31 E C 2.147 178.774 176.600 0.045 0.000 1.003 31 E CA 1.755 58.178 56.400 0.038 0.000 0.829 31 E CB 0.032 29.748 29.700 0.027 0.000 0.777 31 E HN 0.103 nan 8.360 nan 0.000 0.460 32 V N 1.673 121.616 119.914 0.049 0.000 2.216 32 V HA -0.270 3.850 4.120 -0.000 0.000 0.243 32 V C 2.507 178.635 176.094 0.057 0.000 1.044 32 V CA 1.678 64.007 62.300 0.048 0.000 0.995 32 V CB -0.562 31.291 31.823 0.050 0.000 0.633 32 V HN 0.431 nan 8.190 nan 0.000 0.446 33 I N 0.688 121.311 120.570 0.089 0.000 2.423 33 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 33 I C 2.149 178.308 176.117 0.069 0.000 1.151 33 I CA 1.724 63.077 61.300 0.088 0.000 1.421 33 I CB -1.914 36.194 38.000 0.180 0.000 1.079 33 I HN 0.677 nan 8.210 nan 0.000 0.431 34 G N 1.344 110.193 108.800 0.082 0.000 2.184 34 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.264 34 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.264 34 G C 0.242 175.193 174.900 0.084 0.000 0.975 34 G CA 0.530 45.669 45.100 0.064 0.000 0.642 34 G HN 0.496 nan 8.290 nan 0.000 0.536 35 N N -0.467 118.321 118.700 0.147 0.000 2.346 35 N HA 0.499 5.239 4.740 -0.000 0.000 0.289 35 N C -0.559 175.145 175.510 0.323 0.000 1.027 35 N CA -0.743 52.430 53.050 0.205 0.000 0.864 35 N CB 1.108 39.696 38.487 0.168 0.000 1.370 35 N HN 0.220 nan 8.380 nan 0.000 0.481 36 K N 4.199 124.727 120.400 0.213 0.000 2.284 36 K HA 0.334 4.654 4.320 -0.000 0.000 0.287 36 K C -2.214 174.427 176.600 0.069 0.000 1.081 36 K CA -1.589 54.768 56.287 0.117 0.000 0.910 36 K CB 0.560 33.091 32.500 0.052 0.000 1.088 36 K HN 0.400 nan 8.250 nan 0.000 0.478 37 P HA 0.083 nan 4.420 nan 0.000 0.274 37 P C -0.543 176.589 177.300 -0.280 0.000 1.237 37 P CA -0.145 62.631 63.100 -0.540 0.000 0.793 37 P CB 0.919 31.845 31.700 -1.290 0.000 0.977 38 E N -0.218 119.845 120.200 -0.227 0.000 2.427 38 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 38 E C 0.673 177.186 176.600 -0.145 0.000 1.028 38 E CA 0.440 56.762 56.400 -0.130 0.000 0.864 38 E CB 0.062 29.717 29.700 -0.076 0.000 0.813 38 E HN 0.567 nan 8.360 nan 0.000 0.514 39 S N -0.393 115.179 115.700 -0.213 0.000 2.643 39 S HA 0.227 4.697 4.470 -0.000 0.000 0.270 39 S C -1.349 173.125 174.600 -0.211 0.000 1.166 39 S CA -1.265 56.830 58.200 -0.175 0.000 0.815 39 S CB 1.288 64.403 63.200 -0.141 0.000 1.139 39 S HN -0.198 nan 8.310 nan 0.000 0.472 40 D N 1.415 121.723 120.400 -0.153 0.000 2.487 40 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 40 D C 0.161 176.366 176.300 -0.159 0.000 1.154 40 D CA 0.445 54.361 54.000 -0.141 0.000 0.876 40 D CB 0.042 40.785 40.800 -0.096 0.000 1.161 40 D HN 0.680 nan 8.370 nan 0.000 0.478 41 I N -1.010 119.456 120.570 -0.173 0.000 2.562 41 I HA 0.439 4.609 4.170 -0.000 0.000 0.301 41 I C -0.860 175.196 176.117 -0.102 0.000 1.003 41 I CA -0.932 60.279 61.300 -0.148 0.000 1.127 41 I CB 1.297 39.170 38.000 -0.211 0.000 1.304 41 I HN 0.102 nan 8.210 nan 0.000 0.446 42 L N 5.895 127.057 121.223 -0.101 0.000 2.289 42 L HA 0.512 4.852 4.340 -0.000 0.000 0.285 42 L C -0.557 176.084 176.870 -0.381 0.000 1.049 42 L CA -1.011 53.701 54.840 -0.213 0.000 0.804 42 L CB 1.733 43.676 42.059 -0.194 0.000 1.195 42 L HN 0.470 nan 8.230 nan 0.000 0.428 43 V N 3.294 123.039 119.914 -0.282 0.000 2.270 43 V HA 0.162 4.282 4.120 -0.000 0.000 0.263 43 V C 0.024 176.001 176.094 -0.196 0.000 1.066 43 V CA -0.721 61.465 62.300 -0.190 0.000 0.857 43 V CB -0.198 31.594 31.823 -0.052 0.000 1.099 43 V HN 0.534 nan 8.190 nan 0.000 0.476 44 H N 2.728 121.835 119.070 0.061 0.000 2.878 44 H HA 0.284 4.840 4.556 -0.000 0.000 0.290 44 H C 0.220 175.574 175.328 0.044 0.000 1.065 44 H CA -0.103 55.971 56.048 0.043 0.000 1.477 44 H CB 0.676 30.456 29.762 0.031 0.000 1.484 44 H HN 0.455 nan 8.280 nan 0.000 0.504 45 T N 2.548 117.177 114.554 0.124 0.000 2.779 45 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 45 T C 0.232 174.992 174.700 0.101 0.000 0.987 45 T CA -0.776 61.383 62.100 0.098 0.000 0.966 45 T CB 1.577 70.488 68.868 0.071 0.000 0.933 45 T HN 0.705 nan 8.240 nan 0.000 0.442 46 A N 2.705 125.588 122.820 0.105 0.000 2.380 46 A HA 0.761 5.081 4.320 -0.000 0.000 0.315 46 A C -1.743 175.936 177.584 0.158 0.000 1.101 46 A CA -0.811 51.290 52.037 0.108 0.000 0.771 46 A CB 1.293 20.334 19.000 0.069 0.000 1.287 46 A HN 0.817 nan 8.150 nan 0.000 0.436 47 Y N 1.454 121.763 120.300 0.015 0.000 2.328 47 Y HA 0.461 5.011 4.550 -0.000 0.000 0.333 47 Y C -0.576 175.329 175.900 0.009 0.000 0.958 47 Y CA -1.113 56.995 58.100 0.012 0.000 1.167 47 Y CB 1.438 39.905 38.460 0.011 0.000 1.151 47 Y HN 0.646 nan 8.280 nan 0.000 0.470 48 D N 5.507 125.617 120.400 -0.483 0.000 2.453 48 D HA 0.035 4.675 4.640 -0.000 0.000 0.223 48 D C 0.961 176.816 176.300 -0.741 0.000 1.183 48 D CA 0.008 53.742 54.000 -0.442 0.000 0.933 48 D CB 0.524 41.180 40.800 -0.240 0.000 1.038 48 D HN 0.879 nan 8.370 nan 0.000 0.513 49 E N 1.135 120.943 120.200 -0.652 0.000 2.153 49 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 49 E C 1.398 177.867 176.600 -0.218 0.000 0.988 49 E CA 0.751 56.888 56.400 -0.439 0.000 0.811 49 E CB -0.030 29.628 29.700 -0.071 0.000 0.746 49 E HN 0.163 nan 8.360 nan 0.000 0.466 50 S N 0.378 115.977 115.700 -0.169 0.000 2.359 50 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 50 S C 2.023 176.567 174.600 -0.093 0.000 1.035 50 S CA 1.926 60.067 58.200 -0.098 0.000 1.018 50 S CB -0.341 62.812 63.200 -0.079 0.000 0.876 50 S HN 0.692 nan 8.310 nan 0.000 0.448 51 T N -1.689 112.788 114.554 -0.128 0.000 3.092 51 T HA 0.231 4.581 4.350 -0.000 0.000 0.258 51 T C 0.023 174.664 174.700 -0.097 0.000 1.031 51 T CA 0.409 62.454 62.100 -0.092 0.000 0.925 51 T CB -0.135 68.685 68.868 -0.079 0.000 1.036 51 T HN 0.195 nan 8.240 nan 0.000 0.544 52 D N 2.435 122.737 120.400 -0.163 0.000 2.904 52 D HA -0.166 4.474 4.640 -0.000 0.000 0.231 52 D C -0.258 176.026 176.300 -0.025 0.000 1.185 52 D CA 1.149 55.093 54.000 -0.094 0.000 0.783 52 D CB -1.116 39.709 40.800 0.041 0.000 0.961 52 D HN 0.892 nan 8.370 nan 0.000 0.409 53 E N 0.042 120.172 120.200 -0.117 0.000 2.433 53 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 53 E C -0.816 175.820 176.600 0.060 0.000 0.976 53 E CA -1.225 55.182 56.400 0.012 0.000 0.793 53 E CB 0.987 30.676 29.700 -0.019 0.000 1.311 53 E HN 0.053 nan 8.360 nan 0.000 0.460 54 N N 0.902 119.680 118.700 0.131 0.000 2.476 54 N HA 0.268 5.008 4.740 -0.000 0.000 0.257 54 N C -1.076 174.486 175.510 0.087 0.000 0.970 54 N CA -0.358 52.791 53.050 0.166 0.000 0.938 54 N CB 2.074 40.663 38.487 0.170 0.000 1.144 54 N HN 0.233 nan 8.380 nan 0.000 0.500 55 V N 3.964 123.919 119.914 0.069 0.000 2.406 55 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 55 V C 0.336 176.471 176.094 0.069 0.000 1.043 55 V CA -0.315 62.015 62.300 0.049 0.000 0.915 55 V CB 0.675 32.514 31.823 0.026 0.000 0.988 55 V HN 0.504 nan 8.190 nan 0.000 0.466 56 M N 6.130 125.771 119.600 0.068 0.000 2.464 56 M HA 0.628 5.108 4.480 -0.000 0.000 0.308 56 M C -1.246 175.112 176.300 0.097 0.000 1.127 56 M CA -0.766 54.585 55.300 0.085 0.000 0.913 56 M CB 2.343 34.985 32.600 0.071 0.000 1.689 56 M HN 0.430 nan 8.290 nan 0.000 0.445 57 L N 4.170 125.480 121.223 0.144 0.000 2.322 57 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 57 L C -1.533 175.467 176.870 0.217 0.000 1.014 57 L CA -0.548 54.402 54.840 0.183 0.000 0.815 57 L CB 1.478 43.666 42.059 0.214 0.000 1.247 57 L HN 0.721 nan 8.230 nan 0.000 0.421 58 L N 5.485 126.837 121.223 0.216 0.000 2.297 58 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 58 L C 0.166 177.218 176.870 0.303 0.000 1.040 58 L CA -0.434 54.549 54.840 0.239 0.000 0.867 58 L CB 0.788 43.070 42.059 0.372 0.000 1.244 58 L HN 0.741 nan 8.230 nan 0.000 0.433 59 T N -1.274 113.441 114.554 0.268 0.000 2.952 59 T HA 0.525 4.874 4.350 -0.000 0.000 0.286 59 T C 0.642 175.443 174.700 0.169 0.000 1.024 59 T CA -0.651 61.626 62.100 0.295 0.000 1.029 59 T CB 1.827 70.955 68.868 0.434 0.000 1.094 59 T HN 0.489 nan 8.240 nan 0.000 0.515 60 S N 0.844 116.613 115.700 0.115 0.000 2.641 60 S HA 0.197 4.667 4.470 -0.000 0.000 0.251 60 S C 0.102 174.695 174.600 -0.011 0.000 1.332 60 S CA -0.543 57.653 58.200 -0.007 0.000 0.968 60 S CB -0.265 62.916 63.200 -0.033 0.000 0.987 60 S HN 0.875 nan 8.310 nan 0.000 0.587 61 D N -0.026 120.316 120.400 -0.096 0.000 2.383 61 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 61 D C 0.183 176.259 176.300 -0.374 0.000 1.170 61 D CA 0.095 54.012 54.000 -0.137 0.000 0.977 61 D CB 0.802 41.533 40.800 -0.115 0.000 1.120 61 D HN 0.834 nan 8.370 nan 0.000 0.481 62 A N 1.471 124.001 122.820 -0.483 0.000 2.483 62 A HA 0.326 4.646 4.320 -0.000 0.000 0.238 62 A C -1.664 175.657 177.584 -0.439 0.000 1.070 62 A CA -0.639 50.868 52.037 -0.883 0.000 0.770 62 A CB -0.030 18.764 19.000 -0.344 0.000 1.008 62 A HN 0.582 nan 8.150 nan 0.000 0.497 63 P HA 0.142 nan 4.420 nan 0.000 0.266 63 P C 0.729 177.789 177.300 -0.400 0.000 1.381 63 P CA -0.018 62.807 63.100 -0.459 0.000 0.940 63 P CB 0.596 32.227 31.700 -0.115 0.000 1.435 64 E N 0.291 120.260 120.200 -0.385 0.000 2.001 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 64 E C -0.023 176.560 176.600 -0.027 0.000 1.002 64 E CA 1.167 57.473 56.400 -0.155 0.000 0.819 64 E CB -0.333 29.299 29.700 -0.114 0.000 0.769 64 E HN 0.154 nan 8.360 nan 0.000 0.454 65 Y N -0.090 120.242 120.300 0.053 0.000 3.689 65 Y HA -0.225 4.325 4.550 -0.000 0.000 0.221 65 Y C 0.390 176.338 175.900 0.081 0.000 1.247 65 Y CA 0.667 58.816 58.100 0.082 0.000 1.671 65 Y CB -1.992 36.499 38.460 0.051 0.000 1.521 65 Y HN -0.017 nan 8.280 nan 0.000 0.632 66 K N 1.928 122.435 120.400 0.179 0.000 2.276 66 K HA 0.285 4.605 4.320 -0.000 0.000 0.283 66 K C -2.538 174.178 176.600 0.193 0.000 1.044 66 K CA -1.632 54.747 56.287 0.155 0.000 0.944 66 K CB 0.843 33.409 32.500 0.109 0.000 1.012 66 K HN -0.134 nan 8.250 nan 0.000 0.472 67 P HA -0.060 nan 4.420 nan 0.000 0.263 67 P C -0.886 176.562 177.300 0.246 0.000 1.195 67 P CA 0.067 63.281 63.100 0.190 0.000 0.762 67 P CB 0.302 32.073 31.700 0.119 0.000 0.799 68 W N 5.100 126.435 121.300 0.058 0.000 2.866 68 W HA 0.551 5.211 4.660 -0.000 0.000 0.258 68 W C -0.441 176.098 176.519 0.032 0.000 1.183 68 W CA 0.878 58.247 57.345 0.039 0.000 1.451 68 W CB 0.648 30.128 29.460 0.034 0.000 0.959 68 W HN 0.446 nan 8.180 nan 0.000 0.622 69 A N 0.811 123.645 122.820 0.025 0.000 2.569 69 A HA 0.504 4.824 4.320 -0.000 0.000 0.292 69 A C -2.509 175.077 177.584 0.003 0.000 1.032 69 A CA -0.578 51.370 52.037 -0.149 0.000 0.669 69 A CB 0.458 19.210 19.000 -0.413 0.000 1.290 69 A HN 0.308 nan 8.150 nan 0.000 0.422 70 L N 1.185 122.391 121.223 -0.028 0.000 2.341 70 L HA 0.869 5.209 4.340 -0.000 0.000 0.278 70 L C -1.292 175.577 176.870 -0.000 0.000 1.005 70 L CA -0.477 54.370 54.840 0.012 0.000 0.818 70 L CB 1.967 44.029 42.059 0.005 0.000 1.259 70 L HN 0.663 nan 8.230 nan 0.000 0.418 71 V N 6.274 126.202 119.914 0.024 0.000 2.483 71 V HA 0.493 4.613 4.120 -0.000 0.000 0.297 71 V C -0.223 175.886 176.094 0.024 0.000 1.027 71 V CA -0.415 61.896 62.300 0.018 0.000 0.855 71 V CB 1.493 33.334 31.823 0.031 0.000 0.995 71 V HN 0.642 nan 8.190 nan 0.000 0.424 72 I N 4.484 125.063 120.570 0.014 0.000 2.359 72 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 72 I C -0.019 176.109 176.117 0.018 0.000 1.018 72 I CA -0.229 61.080 61.300 0.016 0.000 1.173 72 I CB 1.362 39.364 38.000 0.004 0.000 1.326 72 I HN 0.707 nan 8.210 nan 0.000 0.462 73 Q N 5.714 125.533 119.800 0.031 0.000 2.245 73 Q HA 0.304 4.644 4.340 -0.000 0.000 0.256 73 Q C -1.063 174.961 176.000 0.039 0.000 0.942 73 Q CA -0.766 55.058 55.803 0.034 0.000 0.896 73 Q CB 1.961 30.724 28.738 0.041 0.000 1.272 73 Q HN 0.707 nan 8.270 nan 0.000 0.442 74 D N 0.941 121.360 120.400 0.033 0.000 2.564 74 D HA 0.136 4.776 4.640 -0.000 0.000 0.273 74 D C 0.547 176.877 176.300 0.049 0.000 1.192 74 D CA -0.192 53.830 54.000 0.036 0.000 1.080 74 D CB 0.294 41.107 40.800 0.021 0.000 1.160 74 D HN 0.545 nan 8.370 nan 0.000 0.607 75 S N -0.931 114.799 115.700 0.050 0.000 2.442 75 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 75 S C 1.312 175.934 174.600 0.036 0.000 1.007 75 S CA 0.913 59.145 58.200 0.054 0.000 0.965 75 S CB -0.913 62.318 63.200 0.051 0.000 0.773 75 S HN 0.545 nan 8.310 nan 0.000 0.504 76 N N 1.202 119.919 118.700 0.028 0.000 2.331 76 N HA 0.192 4.932 4.740 -0.000 0.000 0.180 76 N C 1.236 176.758 175.510 0.020 0.000 1.019 76 N CA 0.568 53.630 53.050 0.021 0.000 0.881 76 N CB -0.085 38.411 38.487 0.016 0.000 0.972 76 N HN 0.607 nan 8.380 nan 0.000 0.435 77 G N 0.613 109.427 108.800 0.025 0.000 2.168 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 77 G C -0.504 174.409 174.900 0.021 0.000 0.997 77 G CA -0.440 44.674 45.100 0.023 0.000 0.658 77 G HN 0.308 nan 8.290 nan 0.000 0.513 78 E N 1.310 121.521 120.200 0.019 0.000 2.197 78 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 78 E C -0.064 176.546 176.600 0.016 0.000 0.995 78 E CA -0.690 55.719 56.400 0.015 0.000 0.808 78 E CB 0.847 30.554 29.700 0.011 0.000 1.093 78 E HN 0.577 nan 8.360 nan 0.000 0.394 79 N N 2.565 121.273 118.700 0.014 0.000 2.314 79 N HA 0.298 5.038 4.740 -0.000 0.000 0.304 79 N C -0.818 174.694 175.510 0.004 0.000 1.073 79 N CA -0.931 52.127 53.050 0.013 0.000 0.822 79 N CB 1.926 40.424 38.487 0.019 0.000 1.280 79 N HN 0.147 nan 8.380 nan 0.000 0.489 80 K N 1.971 122.371 120.400 0.000 0.000 2.267 80 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 80 K C -0.454 176.136 176.600 -0.016 0.000 1.078 80 K CA -0.369 55.913 56.287 -0.009 0.000 0.903 80 K CB 0.915 33.410 32.500 -0.010 0.000 1.111 80 K HN 0.489 nan 8.250 nan 0.000 0.475 81 I N 3.315 123.869 120.570 -0.027 0.000 2.331 81 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 81 I C 0.144 176.219 176.117 -0.069 0.000 0.998 81 I CA -0.303 60.968 61.300 -0.048 0.000 1.267 81 I CB 0.983 38.950 38.000 -0.057 0.000 1.386 81 I HN 0.319 nan 8.210 nan 0.000 0.476 82 K N 7.540 127.890 120.400 -0.083 0.000 2.559 82 K HA 0.398 4.718 4.320 -0.000 0.000 0.249 82 K C -0.959 175.556 176.600 -0.143 0.000 0.958 82 K CA -0.802 55.430 56.287 -0.093 0.000 0.901 82 K CB 0.903 33.367 32.500 -0.059 0.000 1.124 82 K HN 0.416 nan 8.250 nan 0.000 0.437 83 M N 5.059 124.548 119.600 -0.184 0.000 2.269 83 M HA 0.160 4.640 4.480 -0.000 0.000 0.350 83 M C -0.153 176.043 176.300 -0.173 0.000 1.429 83 M CA 0.264 55.406 55.300 -0.263 0.000 1.063 83 M CB -0.314 32.132 32.600 -0.256 0.000 1.841 83 M HN 0.562 nan 8.290 nan 0.000 0.455 84 L N 0.000 121.120 121.223 -0.171 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 84 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502