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 1syr_1_F DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.129 176.094 0.058 0.000 1.182 10 V CA 0.000 62.313 62.300 0.021 0.000 1.235 10 V CB 0.000 31.843 31.823 0.033 0.000 1.184 11 K N 5.657 126.099 120.400 0.069 0.000 2.453 11 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 11 K C -0.251 176.410 176.600 0.102 0.000 1.045 11 K CA 0.187 56.517 56.287 0.072 0.000 1.059 11 K CB 0.354 32.891 32.500 0.060 0.000 0.901 11 K HN 0.669 nan 8.250 nan 0.000 0.475 12 I N 5.081 125.712 120.570 0.102 0.000 2.297 12 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 12 I C 0.017 176.212 176.117 0.130 0.000 1.033 12 I CA -0.738 60.652 61.300 0.151 0.000 1.253 12 I CB 1.307 39.409 38.000 0.170 0.000 1.396 12 I HN 0.227 nan 8.210 nan 0.000 0.476 13 V N 5.770 125.767 119.914 0.139 0.000 2.637 13 V HA 0.034 4.154 4.120 -0.000 0.000 0.296 13 V C 1.286 177.443 176.094 0.104 0.000 1.046 13 V CA 0.334 62.709 62.300 0.124 0.000 1.066 13 V CB 1.215 33.145 31.823 0.177 0.000 0.968 13 V HN 0.908 nan 8.190 nan 0.000 0.483 14 T N -1.065 113.538 114.554 0.081 0.000 3.040 14 T HA 0.290 4.640 4.350 -0.000 0.000 0.266 14 T C 0.325 175.051 174.700 0.045 0.000 1.005 14 T CA 0.344 62.478 62.100 0.057 0.000 0.906 14 T CB 0.136 69.034 68.868 0.050 0.000 1.082 14 T HN 0.814 nan 8.240 nan 0.000 0.531 15 S N -0.154 115.582 115.700 0.060 0.000 2.570 15 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 15 S C 0.564 175.212 174.600 0.081 0.000 1.149 15 S CA -0.563 57.668 58.200 0.051 0.000 0.837 15 S CB 2.111 65.338 63.200 0.044 0.000 1.124 15 S HN 0.132 nan 8.310 nan 0.000 0.465 16 Q N 1.657 121.491 119.800 0.056 0.000 2.046 16 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 16 Q C 2.136 178.211 176.000 0.126 0.000 0.975 16 Q CA 2.210 58.059 55.803 0.078 0.000 0.836 16 Q CB -0.876 27.880 28.738 0.030 0.000 0.896 16 Q HN 0.973 nan 8.270 nan 0.000 0.428 17 A N 1.090 123.956 122.820 0.077 0.000 1.881 17 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 17 A C 2.073 179.697 177.584 0.066 0.000 1.215 17 A CA 2.048 54.121 52.037 0.061 0.000 0.648 17 A CB -1.162 17.861 19.000 0.039 0.000 0.832 17 A HN 0.700 nan 8.150 nan 0.000 0.455 18 E N -1.624 118.619 120.200 0.073 0.000 2.058 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 18 E C 1.837 178.477 176.600 0.067 0.000 0.997 18 E CA 1.442 57.878 56.400 0.060 0.000 0.801 18 E CB -0.260 29.479 29.700 0.065 0.000 0.746 18 E HN 0.613 nan 8.360 nan 0.000 0.450 19 F N 2.150 122.081 119.950 -0.033 0.000 2.069 19 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 19 F C 1.916 177.661 175.800 -0.091 0.000 1.113 19 F CA 2.154 60.117 58.000 -0.061 0.000 1.214 19 F CB -0.232 38.746 39.000 -0.037 0.000 0.978 19 F HN 0.022 nan 8.300 nan 0.000 0.474 20 D N -0.729 119.730 120.400 0.098 0.000 2.144 20 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 20 D C 2.461 178.699 176.300 -0.103 0.000 0.984 20 D CA 1.454 55.449 54.000 -0.010 0.000 0.834 20 D CB -0.563 40.282 40.800 0.076 0.000 0.955 20 D HN 0.285 nan 8.370 nan 0.000 0.465 21 S N -0.542 115.116 115.700 -0.070 0.000 2.406 21 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 21 S C 2.015 176.547 174.600 -0.113 0.000 1.020 21 S CA 0.267 58.425 58.200 -0.069 0.000 0.965 21 S CB -0.037 63.143 63.200 -0.032 0.000 0.798 21 S HN 0.149 nan 8.310 nan 0.000 0.488 22 I N 0.475 120.944 120.570 -0.167 0.000 2.353 22 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 22 I C 1.906 177.868 176.117 -0.257 0.000 1.119 22 I CA 0.753 61.939 61.300 -0.189 0.000 1.417 22 I CB -0.188 37.699 38.000 -0.189 0.000 1.078 22 I HN 0.265 nan 8.210 nan 0.000 0.421 23 I N -0.102 120.224 120.570 -0.407 0.000 2.252 23 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 23 I C 2.673 178.655 176.117 -0.225 0.000 1.102 23 I CA 1.298 62.338 61.300 -0.433 0.000 1.385 23 I CB -0.300 37.254 38.000 -0.744 0.000 1.064 23 I HN 0.052 nan 8.210 nan 0.000 0.414 24 S N -0.178 115.418 115.700 -0.173 0.000 2.348 24 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 24 S C 1.872 176.429 174.600 -0.071 0.000 1.033 24 S CA 1.365 59.510 58.200 -0.092 0.000 1.010 24 S CB -0.166 62.993 63.200 -0.068 0.000 0.891 24 S HN 0.476 nan 8.310 nan 0.000 0.442 25 Q N 0.421 120.176 119.800 -0.075 0.000 2.451 25 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 25 Q C -0.267 175.704 176.000 -0.047 0.000 0.947 25 Q CA 0.352 56.124 55.803 -0.051 0.000 0.937 25 Q CB 0.089 28.800 28.738 -0.044 0.000 1.025 25 Q HN 0.458 nan 8.270 nan 0.000 0.511 26 N N 0.555 119.217 118.700 -0.063 0.000 2.284 26 N HA 0.053 4.793 4.740 -0.000 0.000 0.300 26 N C 0.226 175.710 175.510 -0.043 0.000 1.047 26 N CA -0.138 52.883 53.050 -0.049 0.000 0.821 26 N CB 1.997 40.450 38.487 -0.057 0.000 1.337 26 N HN 0.075 nan 8.380 nan 0.000 0.482 27 E N 1.253 121.439 120.200 -0.023 0.000 2.051 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 27 E C -0.256 176.331 176.600 -0.022 0.000 0.991 27 E CA 1.119 57.511 56.400 -0.015 0.000 0.799 27 E CB 0.281 29.981 29.700 -0.000 0.000 0.748 27 E HN 0.302 nan 8.360 nan 0.000 0.449 28 L N 1.110 122.319 121.223 -0.023 0.000 2.377 28 L HA 0.285 4.625 4.340 -0.000 0.000 0.270 28 L C -1.364 175.474 176.870 -0.053 0.000 0.991 28 L CA -0.465 54.351 54.840 -0.040 0.000 0.851 28 L CB 1.897 43.948 42.059 -0.013 0.000 1.218 28 L HN -0.243 nan 8.230 nan 0.000 0.420 29 V N 5.585 125.460 119.914 -0.063 0.000 2.588 29 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 29 V C -0.334 175.723 176.094 -0.061 0.000 1.042 29 V CA -0.659 61.594 62.300 -0.078 0.000 0.877 29 V CB 2.108 33.857 31.823 -0.124 0.000 0.996 29 V HN 0.596 nan 8.190 nan 0.000 0.425 30 I N 5.014 125.474 120.570 -0.184 0.000 2.377 30 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 30 I C -0.727 175.400 176.117 0.017 0.000 0.987 30 I CA -0.640 60.576 61.300 -0.140 0.000 1.185 30 I CB 1.661 39.412 38.000 -0.415 0.000 1.341 30 I HN 0.544 nan 8.210 nan 0.000 0.455 31 V N 6.769 126.749 119.914 0.110 0.000 2.487 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 31 V C -1.089 174.904 176.094 -0.170 0.000 1.028 31 V CA -0.420 61.865 62.300 -0.025 0.000 0.860 31 V CB 1.748 33.479 31.823 -0.153 0.000 0.991 31 V HN 0.792 nan 8.190 nan 0.000 0.427 32 D N 6.025 126.268 120.400 -0.261 0.000 2.380 32 D HA 0.307 4.947 4.640 -0.000 0.000 0.230 32 D C -0.718 175.340 176.300 -0.403 0.000 1.154 32 D CA -0.237 53.416 54.000 -0.577 0.000 0.859 32 D CB 0.423 40.668 40.800 -0.925 0.000 1.045 32 D HN 0.420 nan 8.370 nan 0.000 0.495 33 F N 5.464 125.264 119.950 -0.250 0.000 2.405 33 F HA 0.250 4.777 4.527 0.000 0.000 0.358 33 F C 0.260 175.952 175.800 -0.181 0.000 1.151 33 F CA -0.716 57.195 58.000 -0.149 0.000 1.161 33 F CB -0.150 38.757 39.000 -0.155 0.000 1.245 33 F HN 0.219 nan 8.300 nan 0.000 0.545 34 F N 1.339 121.189 119.950 -0.168 0.000 2.671 34 F HA 0.990 5.517 4.527 -0.000 0.000 0.373 34 F C -0.780 174.840 175.800 -0.300 0.000 1.122 34 F CA -1.931 55.913 58.000 -0.260 0.000 1.082 34 F CB 1.072 39.926 39.000 -0.243 0.000 1.399 34 F HN 0.370 nan 8.300 nan 0.000 0.509 35 A N 0.183 122.708 122.820 -0.492 0.000 2.594 35 A HA 0.460 4.780 4.320 -0.000 0.000 0.296 35 A C -0.202 177.068 177.584 -0.522 0.000 1.061 35 A CA -0.644 50.910 52.037 -0.804 0.000 0.689 35 A CB 1.090 19.189 19.000 -1.500 0.000 1.280 35 A HN 0.767 nan 8.150 nan 0.000 0.406 36 E N 1.250 121.259 120.200 -0.318 0.000 2.435 36 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 36 E C 0.897 177.480 176.600 -0.028 0.000 1.029 36 E CA 0.861 57.226 56.400 -0.058 0.000 0.865 36 E CB 0.079 29.817 29.700 0.063 0.000 0.833 36 E HN 0.893 nan 8.360 nan 0.000 0.510 37 W N 0.160 121.479 121.300 0.033 0.000 3.139 37 W HA 0.196 4.856 4.660 -0.000 0.000 0.260 37 W C 0.659 177.195 176.519 0.029 0.000 1.312 37 W CA -0.533 56.825 57.345 0.022 0.000 1.606 37 W CB -0.781 28.680 29.460 0.002 0.000 1.118 37 W HN -0.077 nan 8.180 nan 0.000 0.675 38 C N 3.372 122.505 119.300 -0.278 0.000 2.223 38 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 38 C C 2.056 177.006 174.990 -0.065 0.000 1.196 38 C CA 0.295 59.190 59.018 -0.204 0.000 1.628 38 C CB -0.057 27.326 27.740 -0.594 0.000 2.229 38 C HN 0.435 nan 8.230 nan 0.000 0.486 39 G N 6.340 115.158 108.800 0.030 0.000 2.491 39 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 39 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 39 G C -0.578 174.336 174.900 0.024 0.000 1.180 39 G CA 1.265 46.386 45.100 0.035 0.000 0.774 39 G HN 0.642 nan 8.290 nan 0.000 0.562 40 P HA -0.060 nan 4.420 nan 0.000 0.216 40 P C 1.884 179.204 177.300 0.033 0.000 1.150 40 P CA 1.138 64.259 63.100 0.035 0.000 0.837 40 P CB -0.215 31.510 31.700 0.041 0.000 0.786 41 C N -0.645 118.650 119.300 -0.008 0.000 2.413 41 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 41 C C 2.503 177.497 174.990 0.005 0.000 1.248 41 C CA 0.833 59.843 59.018 -0.013 0.000 1.742 41 C CB -1.511 26.197 27.740 -0.054 0.000 2.017 41 C HN 0.242 nan 8.230 nan 0.000 0.481 42 K N 0.458 120.861 120.400 0.005 0.000 2.057 42 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 42 K C 2.358 178.977 176.600 0.032 0.000 1.050 42 K CA 1.091 57.383 56.287 0.010 0.000 0.935 42 K CB -0.182 32.328 32.500 0.016 0.000 0.715 42 K HN 0.398 nan 8.250 nan 0.000 0.439 43 R N 0.135 120.661 120.500 0.043 0.000 2.096 43 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 43 R C 2.179 178.531 176.300 0.085 0.000 1.127 43 R CA 1.393 57.525 56.100 0.054 0.000 0.968 43 R CB -0.184 30.144 30.300 0.045 0.000 0.861 43 R HN 0.205 nan 8.270 nan 0.000 0.440 44 I N -0.044 120.595 120.570 0.116 0.000 3.419 44 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 44 I C 1.886 178.150 176.117 0.245 0.000 1.268 44 I CA 0.322 61.739 61.300 0.195 0.000 1.414 44 I CB 0.175 38.326 38.000 0.252 0.000 1.074 44 I HN 0.081 nan 8.210 nan 0.000 0.457 45 A N 1.974 124.880 122.820 0.145 0.000 1.892 45 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 45 A C -0.030 177.649 177.584 0.159 0.000 1.188 45 A CA 1.972 54.078 52.037 0.116 0.000 0.631 45 A CB -2.100 16.893 19.000 -0.011 0.000 0.822 45 A HN 0.362 nan 8.150 nan 0.000 0.447 46 P HA -0.144 nan 4.420 nan 0.000 0.215 46 P C 1.432 178.829 177.300 0.161 0.000 1.153 46 P CA 0.998 64.168 63.100 0.116 0.000 0.853 46 P CB -0.153 31.609 31.700 0.103 0.000 0.788 47 F N -1.201 118.800 119.950 0.085 0.000 2.134 47 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 47 F C 2.340 178.220 175.800 0.133 0.000 1.097 47 F CA 1.241 59.293 58.000 0.088 0.000 1.264 47 F CB -0.957 38.090 39.000 0.079 0.000 1.001 47 F HN -0.168 nan 8.300 nan 0.000 0.479 48 Y N 1.094 121.440 120.300 0.076 0.000 2.181 48 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 48 Y C 2.550 178.411 175.900 -0.066 0.000 1.146 48 Y CA 2.240 60.373 58.100 0.054 0.000 1.164 48 Y CB -0.753 37.849 38.460 0.236 0.000 0.982 48 Y HN 0.306 nan 8.280 nan 0.000 0.515 49 E N -0.210 120.001 120.200 0.019 0.000 2.051 49 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 49 E C 2.113 178.562 176.600 -0.252 0.000 0.991 49 E CA 1.557 57.885 56.400 -0.120 0.000 0.799 49 E CB -0.167 29.512 29.700 -0.035 0.000 0.748 49 E HN 0.355 nan 8.360 nan 0.000 0.449 50 E N 0.025 120.094 120.200 -0.218 0.000 2.058 50 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 50 E C 2.037 178.418 176.600 -0.365 0.000 0.997 50 E CA 1.421 57.670 56.400 -0.252 0.000 0.801 50 E CB -0.584 28.996 29.700 -0.199 0.000 0.746 50 E HN 0.379 nan 8.360 nan 0.000 0.450 51 C N 0.139 119.147 119.300 -0.488 0.000 2.429 51 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 51 C C 2.920 177.521 174.990 -0.649 0.000 1.262 51 C CA 1.319 60.100 59.018 -0.396 0.000 1.733 51 C CB -1.383 26.146 27.740 -0.353 0.000 2.010 51 C HN 0.628 nan 8.230 nan 0.000 0.483 52 S N 1.113 116.073 115.700 -1.234 0.000 2.402 52 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 52 S C 1.577 175.734 174.600 -0.739 0.000 1.030 52 S CA 1.883 59.085 58.200 -1.664 0.000 1.003 52 S CB -0.427 62.065 63.200 -1.180 0.000 0.813 52 S HN 0.695 nan 8.310 nan 0.000 0.477 53 K N 0.313 120.424 120.400 -0.481 0.000 2.076 53 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 53 K C 2.683 179.121 176.600 -0.271 0.000 1.051 53 K CA 1.532 57.638 56.287 -0.302 0.000 0.949 53 K CB -0.469 31.890 32.500 -0.235 0.000 0.726 53 K HN 0.562 nan 8.250 nan 0.000 0.443 54 T N -1.230 113.132 114.554 -0.320 0.000 2.939 54 T HA -0.039 4.311 4.350 -0.000 0.000 0.254 54 T C 0.360 174.818 174.700 -0.403 0.000 1.041 54 T CA 0.261 62.135 62.100 -0.376 0.000 1.142 54 T CB -0.071 68.504 68.868 -0.488 0.000 0.874 54 T HN 0.063 nan 8.240 nan 0.000 0.452 55 Y N 2.605 122.802 120.300 -0.171 0.000 2.667 55 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 55 Y C 1.935 177.831 175.900 -0.006 0.000 1.303 55 Y CA -0.316 57.759 58.100 -0.042 0.000 1.769 55 Y CB -0.184 38.317 38.460 0.068 0.000 1.804 55 Y HN 0.151 nan 8.280 nan 0.000 0.451 56 T N -0.176 114.400 114.554 0.037 0.000 3.007 56 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 56 T C 1.936 176.682 174.700 0.077 0.000 1.107 56 T CA 1.270 63.383 62.100 0.022 0.000 1.118 56 T CB -0.017 68.833 68.868 -0.030 0.000 0.889 56 T HN 0.483 nan 8.240 nan 0.000 0.506 57 K N -0.121 120.348 120.400 0.114 0.000 2.515 57 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 57 K C 0.596 177.267 176.600 0.119 0.000 1.038 57 K CA 0.465 56.816 56.287 0.107 0.000 0.967 57 K CB 0.021 32.591 32.500 0.117 0.000 0.780 57 K HN 0.399 nan 8.250 nan 0.000 0.483 58 M N 0.572 120.280 119.600 0.180 0.000 2.457 58 M HA 0.230 4.710 4.480 -0.000 0.000 0.300 58 M C -1.376 175.066 176.300 0.237 0.000 1.141 58 M CA -0.892 54.507 55.300 0.165 0.000 0.901 58 M CB 1.995 34.687 32.600 0.153 0.000 1.687 58 M HN -0.336 nan 8.290 nan 0.000 0.449 59 V N 4.404 124.385 119.914 0.112 0.000 2.461 59 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 59 V C -0.846 175.322 176.094 0.124 0.000 1.047 59 V CA -0.161 62.218 62.300 0.131 0.000 0.955 59 V CB 0.691 32.530 31.823 0.028 0.000 0.988 59 V HN 0.574 nan 8.190 nan 0.000 0.471 60 F N 6.000 125.916 119.950 -0.057 0.000 2.404 60 F HA 0.714 5.241 4.527 0.000 0.000 0.354 60 F C 0.254 176.075 175.800 0.035 0.000 1.122 60 F CA -0.863 57.103 58.000 -0.057 0.000 1.080 60 F CB 1.295 40.128 39.000 -0.278 0.000 1.131 60 F HN 0.412 nan 8.300 nan 0.000 0.471 61 I N 0.221 120.932 120.570 0.235 0.000 2.934 61 I HA 0.665 4.835 4.170 -0.000 0.000 0.306 61 I C -1.307 174.949 176.117 0.232 0.000 1.110 61 I CA -1.082 60.333 61.300 0.191 0.000 1.019 61 I CB 2.580 40.622 38.000 0.069 0.000 1.227 61 I HN 0.270 nan 8.210 nan 0.000 0.434 62 K N 2.909 123.420 120.400 0.184 0.000 2.324 62 K HA 0.734 5.053 4.320 -0.000 0.000 0.253 62 K C -1.533 175.214 176.600 0.246 0.000 0.932 62 K CA -0.933 55.461 56.287 0.179 0.000 0.799 62 K CB 3.080 35.635 32.500 0.092 0.000 1.154 62 K HN 0.468 nan 8.250 nan 0.000 0.425 63 V N 2.131 122.146 119.914 0.168 0.000 2.483 63 V HA 0.093 4.213 4.120 -0.000 0.000 0.297 63 V C -0.503 175.491 176.094 -0.167 0.000 1.027 63 V CA -0.873 61.456 62.300 0.049 0.000 0.855 63 V CB 1.785 33.566 31.823 -0.070 0.000 0.995 63 V HN 0.738 nan 8.190 nan 0.000 0.424 64 D N 3.768 123.894 120.400 -0.455 0.000 2.325 64 D HA 0.098 4.738 4.640 -0.000 0.000 0.251 64 D C 1.222 177.299 176.300 -0.372 0.000 1.196 64 D CA -0.208 53.233 54.000 -0.932 0.000 0.866 64 D CB 2.170 42.475 40.800 -0.823 0.000 1.101 64 D HN 0.443 nan 8.370 nan 0.000 0.476 65 V N 1.638 121.377 119.914 -0.291 0.000 2.720 65 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 65 V C 1.295 177.366 176.094 -0.038 0.000 1.082 65 V CA 1.327 63.577 62.300 -0.083 0.000 1.101 65 V CB -0.178 31.629 31.823 -0.026 0.000 0.693 65 V HN 0.442 nan 8.190 nan 0.000 0.479 66 D N -0.009 120.374 120.400 -0.028 0.000 2.259 66 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 66 D C 2.123 178.410 176.300 -0.023 0.000 0.961 66 D CA 1.154 55.165 54.000 0.018 0.000 0.878 66 D CB 0.165 41.027 40.800 0.103 0.000 1.009 66 D HN 0.636 nan 8.370 nan 0.000 0.490 67 E N 0.596 120.760 120.200 -0.060 0.000 2.160 67 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 67 E C 0.325 176.902 176.600 -0.037 0.000 0.991 67 E CA 0.761 57.134 56.400 -0.045 0.000 0.810 67 E CB 0.449 30.113 29.700 -0.059 0.000 0.742 67 E HN -0.026 nan 8.360 nan 0.000 0.466 68 V N 0.976 120.857 119.914 -0.054 0.000 2.572 68 V HA 0.104 4.224 4.120 -0.000 0.000 0.274 68 V C 0.895 176.948 176.094 -0.068 0.000 1.075 68 V CA -0.239 62.029 62.300 -0.053 0.000 1.237 68 V CB 0.821 32.610 31.823 -0.056 0.000 1.517 68 V HN 0.078 nan 8.190 nan 0.000 0.616 69 S N 1.999 117.668 115.700 -0.052 0.000 2.390 69 S HA -0.314 4.155 4.470 -0.000 0.000 0.234 69 S C 1.987 176.544 174.600 -0.071 0.000 1.063 69 S CA 2.787 60.955 58.200 -0.053 0.000 1.108 69 S CB 0.017 63.194 63.200 -0.038 0.000 0.975 69 S HN 0.893 nan 8.310 nan 0.000 0.442 70 E N 0.402 120.564 120.200 -0.063 0.000 2.086 70 E HA -0.181 4.169 4.350 -0.000 0.000 0.205 70 E C 2.015 178.554 176.600 -0.101 0.000 1.027 70 E CA 1.645 58.006 56.400 -0.064 0.000 0.830 70 E CB -0.626 29.047 29.700 -0.045 0.000 0.751 70 E HN 0.372 nan 8.360 nan 0.000 0.456 71 V N 0.829 120.648 119.914 -0.159 0.000 2.307 71 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 71 V C 2.236 178.186 176.094 -0.240 0.000 1.045 71 V CA 2.201 64.330 62.300 -0.285 0.000 1.024 71 V CB -0.878 30.617 31.823 -0.547 0.000 0.651 71 V HN 0.362 nan 8.190 nan 0.000 0.449 72 T N -0.176 114.263 114.554 -0.193 0.000 2.665 72 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 72 T C 1.822 176.400 174.700 -0.204 0.000 1.035 72 T CA 1.771 63.732 62.100 -0.232 0.000 1.151 72 T CB -0.267 68.513 68.868 -0.147 0.000 0.862 72 T HN 0.531 nan 8.240 nan 0.000 0.438 73 E N 0.813 120.933 120.200 -0.133 0.000 2.107 73 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 73 E C 2.283 178.831 176.600 -0.087 0.000 0.982 73 E CA 0.789 57.130 56.400 -0.099 0.000 0.809 73 E CB -0.161 29.497 29.700 -0.069 0.000 0.756 73 E HN 0.424 nan 8.360 nan 0.000 0.459 74 K N 0.711 121.061 120.400 -0.083 0.000 2.057 74 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 74 K C 1.610 178.186 176.600 -0.040 0.000 1.049 74 K CA 0.991 57.251 56.287 -0.046 0.000 0.931 74 K CB 0.231 32.714 32.500 -0.028 0.000 0.714 74 K HN -0.068 nan 8.250 nan 0.000 0.440 75 E N 0.385 120.528 120.200 -0.094 0.000 2.476 75 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 75 E C -0.517 175.992 176.600 -0.151 0.000 1.064 75 E CA 0.010 56.361 56.400 -0.081 0.000 0.866 75 E CB -0.225 29.408 29.700 -0.113 0.000 0.952 75 E HN 0.249 nan 8.360 nan 0.000 0.492 76 N N 1.139 119.756 118.700 -0.139 0.000 2.667 76 N HA -0.158 4.582 4.740 -0.000 0.000 0.263 76 N C -1.062 174.348 175.510 -0.167 0.000 1.038 76 N CA 0.145 53.121 53.050 -0.123 0.000 0.749 76 N CB -0.544 37.900 38.487 -0.072 0.000 0.892 76 N HN 0.081 nan 8.380 nan 0.000 0.546 77 I N 1.206 121.638 120.570 -0.230 0.000 2.297 77 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 77 I C 1.931 177.969 176.117 -0.133 0.000 1.033 77 I CA -0.146 61.002 61.300 -0.254 0.000 1.253 77 I CB 0.379 38.118 38.000 -0.435 0.000 1.396 77 I HN 0.452 nan 8.210 nan 0.000 0.476 78 T N 2.164 116.667 114.554 -0.086 0.000 3.031 78 T HA 0.074 4.424 4.350 -0.000 0.000 0.236 78 T C 0.943 175.639 174.700 -0.007 0.000 1.005 78 T CA 0.234 62.311 62.100 -0.039 0.000 1.230 78 T CB -0.080 68.771 68.868 -0.028 0.000 0.913 78 T HN 0.541 nan 8.240 nan 0.000 0.419 79 S N 0.662 116.360 115.700 -0.003 0.000 2.713 79 S HA 0.746 5.216 4.470 -0.000 0.000 0.283 79 S C -0.664 173.944 174.600 0.014 0.000 1.161 79 S CA -0.937 57.278 58.200 0.025 0.000 0.999 79 S CB 1.147 64.365 63.200 0.029 0.000 1.039 79 S HN 0.356 nan 8.310 nan 0.000 0.548 80 M N 2.228 121.845 119.600 0.029 0.000 2.327 80 M HA 0.575 5.055 4.480 -0.000 0.000 0.298 80 M C -2.693 173.591 176.300 -0.026 0.000 1.065 80 M CA -2.030 53.255 55.300 -0.026 0.000 0.916 80 M CB 2.205 34.781 32.600 -0.041 0.000 1.630 80 M HN 0.592 nan 8.290 nan 0.000 0.442 81 P HA 0.539 nan 4.420 nan 0.000 0.279 81 P C -1.198 176.004 177.300 -0.163 0.000 1.276 81 P CA -0.410 62.588 63.100 -0.171 0.000 0.801 81 P CB 0.947 32.472 31.700 -0.293 0.000 1.127 82 T N 0.363 114.771 114.554 -0.243 0.000 2.881 82 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 82 T C -0.922 173.670 174.700 -0.179 0.000 1.000 82 T CA -0.045 62.001 62.100 -0.091 0.000 0.978 82 T CB 0.310 69.180 68.868 0.003 0.000 0.997 82 T HN 0.107 nan 8.240 nan 0.000 0.443 83 F N 2.622 122.670 119.950 0.163 0.000 2.444 83 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 83 F C 0.732 176.625 175.800 0.154 0.000 1.121 83 F CA -0.942 57.141 58.000 0.137 0.000 0.997 83 F CB 1.385 40.433 39.000 0.080 0.000 1.130 83 F HN 0.037 nan 8.300 nan 0.000 0.454 84 K N 2.416 123.016 120.400 0.334 0.000 2.316 84 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 84 K C -1.300 175.336 176.600 0.060 0.000 0.934 84 K CA -0.923 55.468 56.287 0.172 0.000 0.802 84 K CB 3.006 35.675 32.500 0.282 0.000 1.171 84 K HN 0.510 nan 8.250 nan 0.000 0.426 85 V N 2.362 122.185 119.914 -0.153 0.000 2.604 85 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 85 V C -1.811 174.051 176.094 -0.387 0.000 1.043 85 V CA -0.531 61.645 62.300 -0.206 0.000 0.888 85 V CB 1.110 32.753 31.823 -0.300 0.000 0.995 85 V HN 0.608 nan 8.190 nan 0.000 0.429 86 Y N 4.144 124.334 120.300 -0.183 0.000 2.352 86 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 86 Y C 0.241 176.028 175.900 -0.188 0.000 0.992 86 Y CA -0.614 57.396 58.100 -0.150 0.000 1.100 86 Y CB 1.940 40.332 38.460 -0.113 0.000 1.192 86 Y HN 0.643 nan 8.280 nan 0.000 0.458 87 K N 3.354 123.731 120.400 -0.038 0.000 2.450 87 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 87 K C -0.529 176.073 176.600 0.003 0.000 0.953 87 K CA -0.371 55.887 56.287 -0.050 0.000 0.844 87 K CB 0.410 32.855 32.500 -0.093 0.000 1.103 87 K HN 0.845 nan 8.250 nan 0.000 0.429 88 N N 2.855 121.559 118.700 0.006 0.000 2.747 88 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 88 N C 0.414 175.936 175.510 0.021 0.000 1.107 88 N CA 1.373 54.429 53.050 0.010 0.000 0.707 88 N CB -1.254 37.241 38.487 0.013 0.000 1.054 88 N HN 1.097 nan 8.380 nan 0.000 0.555 89 G N -1.988 106.831 108.800 0.032 0.000 2.157 89 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 89 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 89 G C -0.061 174.918 174.900 0.132 0.000 0.979 89 G CA 0.529 45.652 45.100 0.038 0.000 0.650 89 G HN 0.600 nan 8.290 nan 0.000 0.529 90 S N -0.666 115.129 115.700 0.159 0.000 2.536 90 S HA 0.701 5.171 4.470 -0.000 0.000 0.298 90 S C 0.244 174.907 174.600 0.105 0.000 1.083 90 S CA 0.396 58.688 58.200 0.154 0.000 0.995 90 S CB 1.708 64.945 63.200 0.063 0.000 1.058 90 S HN 1.013 nan 8.310 nan 0.000 0.488 91 S N 2.161 117.852 115.700 -0.016 0.000 2.488 91 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 91 S C 1.015 175.487 174.600 -0.214 0.000 1.259 91 S CA -0.498 57.465 58.200 -0.394 0.000 1.061 91 S CB -0.067 62.923 63.200 -0.349 0.000 0.910 91 S HN 0.625 nan 8.310 nan 0.000 0.491 92 V N 1.722 121.488 119.914 -0.248 0.000 2.908 92 V HA 0.466 4.586 4.120 -0.000 0.000 0.240 92 V C 0.567 176.632 176.094 -0.048 0.000 1.117 92 V CA 0.253 62.482 62.300 -0.119 0.000 1.133 92 V CB -0.370 31.382 31.823 -0.118 0.000 0.857 92 V HN 0.699 nan 8.190 nan 0.000 0.478 93 D N -0.212 120.141 120.400 -0.078 0.000 2.581 93 D HA 0.591 5.231 4.640 -0.000 0.000 0.232 93 D C -1.245 175.057 176.300 0.003 0.000 1.143 93 D CA 0.247 54.269 54.000 0.037 0.000 0.881 93 D CB 2.771 43.706 40.800 0.225 0.000 1.500 93 D HN 0.331 nan 8.370 nan 0.000 0.458 94 T N 1.152 115.734 114.554 0.048 0.000 3.071 94 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 94 T C -1.793 172.969 174.700 0.104 0.000 1.042 94 T CA -0.712 61.430 62.100 0.070 0.000 1.028 94 T CB 0.796 69.682 68.868 0.031 0.000 1.068 94 T HN 0.253 nan 8.240 nan 0.000 0.451 95 L N 5.884 127.208 121.223 0.168 0.000 2.362 95 L HA 0.803 5.143 4.340 -0.000 0.000 0.275 95 L C -1.622 175.379 176.870 0.220 0.000 0.998 95 L CA -0.645 54.302 54.840 0.179 0.000 0.820 95 L CB 1.396 43.565 42.059 0.183 0.000 1.270 95 L HN 0.727 nan 8.230 nan 0.000 0.415 96 L N 5.459 126.771 121.223 0.148 0.000 2.309 96 L HA 0.974 5.314 4.340 -0.000 0.000 0.282 96 L C 0.645 177.600 176.870 0.141 0.000 1.036 96 L CA -0.314 54.602 54.840 0.126 0.000 0.806 96 L CB 1.212 43.313 42.059 0.070 0.000 1.220 96 L HN 0.947 nan 8.230 nan 0.000 0.429 97 G N 1.884 110.772 108.800 0.148 0.000 2.662 97 G HA2 0.157 4.117 3.960 -0.000 0.000 0.686 97 G HA3 0.157 4.117 3.960 -0.000 0.000 0.686 97 G C -0.662 174.372 174.900 0.223 0.000 1.271 97 G CA -0.391 44.791 45.100 0.138 0.000 0.816 97 G HN 0.975 nan 8.290 nan 0.000 0.608 98 A N 0.930 123.850 122.820 0.167 0.000 3.079 98 A HA 0.619 4.939 4.320 -0.000 0.000 0.315 98 A C 0.417 178.045 177.584 0.074 0.000 1.334 98 A CA -0.102 52.047 52.037 0.186 0.000 1.048 98 A CB -0.130 18.965 19.000 0.159 0.000 1.156 98 A HN 0.878 nan 8.150 nan 0.000 0.523 99 N N 0.977 119.699 118.700 0.036 0.000 2.419 99 N HA 0.110 4.850 4.740 -0.000 0.000 0.277 99 N C -0.316 175.115 175.510 -0.131 0.000 1.006 99 N CA -0.262 52.763 53.050 -0.042 0.000 0.923 99 N CB 1.364 39.834 38.487 -0.028 0.000 1.140 99 N HN 0.338 nan 8.380 nan 0.000 0.488 100 D N 1.322 121.569 120.400 -0.255 0.000 2.092 100 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 100 D C 1.866 177.884 176.300 -0.471 0.000 0.994 100 D CA 1.841 55.477 54.000 -0.606 0.000 0.828 100 D CB 0.048 40.400 40.800 -0.748 0.000 0.963 100 D HN 0.686 nan 8.370 nan 0.000 0.450 101 S N 0.048 115.591 115.700 -0.263 0.000 2.383 101 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 101 S C 2.142 176.704 174.600 -0.063 0.000 1.026 101 S CA 1.407 59.530 58.200 -0.127 0.000 0.981 101 S CB -0.347 62.803 63.200 -0.083 0.000 0.818 101 S HN 0.220 nan 8.310 nan 0.000 0.472 102 A N 1.702 124.482 122.820 -0.066 0.000 1.902 102 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 102 A C 2.266 179.828 177.584 -0.036 0.000 1.181 102 A CA 1.687 53.703 52.037 -0.035 0.000 0.623 102 A CB -0.939 18.049 19.000 -0.019 0.000 0.818 102 A HN 0.613 nan 8.150 nan 0.000 0.443 103 L N -0.200 120.986 121.223 -0.063 0.000 2.109 103 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 103 L C 2.180 179.078 176.870 0.046 0.000 1.086 103 L CA 2.335 57.126 54.840 -0.083 0.000 0.760 103 L CB -0.548 41.407 42.059 -0.174 0.000 0.910 103 L HN 0.408 nan 8.230 nan 0.000 0.437 104 K N -0.799 119.698 120.400 0.162 0.000 2.057 104 K HA -0.217 4.102 4.320 -0.000 0.000 0.207 104 K C 2.099 178.703 176.600 0.006 0.000 1.049 104 K CA 1.802 58.190 56.287 0.169 0.000 0.931 104 K CB -0.068 32.598 32.500 0.276 0.000 0.714 104 K HN 0.523 nan 8.250 nan 0.000 0.440 105 Q N 0.327 120.128 119.800 0.002 0.000 2.119 105 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 105 Q C 2.172 178.140 176.000 -0.053 0.000 0.972 105 Q CA 1.172 56.960 55.803 -0.026 0.000 0.847 105 Q CB -0.053 28.674 28.738 -0.019 0.000 0.903 105 Q HN 0.238 nan 8.270 nan 0.000 0.433 106 L N 0.432 121.634 121.223 -0.034 0.000 2.017 106 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 106 L C 1.924 178.799 176.870 0.009 0.000 1.073 106 L CA 1.606 56.447 54.840 0.001 0.000 0.745 106 L CB -0.302 41.776 42.059 0.032 0.000 0.894 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 I N -0.437 120.085 120.570 -0.080 0.000 2.226 107 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 107 I C 2.463 178.441 176.117 -0.232 0.000 1.100 107 I CA 1.517 62.707 61.300 -0.183 0.000 1.374 107 I CB -0.263 37.507 38.000 -0.385 0.000 1.057 107 I HN 0.370 nan 8.210 nan 0.000 0.413 108 E N 0.732 120.791 120.200 -0.235 0.000 2.150 108 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 108 E C 2.104 178.643 176.600 -0.101 0.000 0.985 108 E CA 0.798 57.123 56.400 -0.124 0.000 0.814 108 E CB 0.036 29.712 29.700 -0.040 0.000 0.752 108 E HN 0.228 nan 8.360 nan 0.000 0.466 109 K N -0.498 119.790 120.400 -0.188 0.000 2.281 109 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 109 K C 0.540 176.805 176.600 -0.558 0.000 1.046 109 K CA 1.238 57.286 56.287 -0.399 0.000 0.938 109 K CB 0.121 32.285 32.500 -0.559 0.000 0.737 109 K HN 0.243 nan 8.250 nan 0.000 0.458 110 Y N -1.781 118.502 120.300 -0.028 0.000 2.432 110 Y HA 0.387 4.937 4.550 -0.000 0.000 0.252 110 Y C 0.378 176.290 175.900 0.018 0.000 1.097 110 Y CA -0.155 57.939 58.100 -0.011 0.000 1.250 110 Y CB 1.148 39.592 38.460 -0.026 0.000 1.245 110 Y HN 0.024 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.907 122.820 0.144 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.150 52.037 0.187 0.000 0.836 111 A CB 0.000 19.156 19.000 0.261 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486