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 2q0o_1_D DATA FIRST_RESID 17 DATA SEQUENCE EARYSVMTKS ELEALAVSAI REHRRLLWAD QAVYEEWLRA SDDPSISGPV DATA SEQUENCE LQTLQDEYVA RQKRSEAQQE ELSDILDALG FVPDVPF 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.550 176.600 -0.084 0.000 1.382 17 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 17 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 18 A N 2.009 124.789 122.820 -0.066 0.000 3.154 18 A HA 0.264 4.584 4.320 0.000 0.000 0.310 18 A C 0.678 178.225 177.584 -0.061 0.000 1.093 18 A CA -0.365 51.654 52.037 -0.031 0.000 1.006 18 A CB 0.011 19.015 19.000 0.007 0.000 1.084 18 A HN 0.268 nan 8.150 nan 0.000 0.549 19 R N -0.783 119.612 120.500 -0.175 0.000 2.310 19 R HA 0.047 4.387 4.340 0.000 0.000 0.202 19 R C -0.069 176.165 176.300 -0.110 0.000 0.933 19 R CA 0.559 56.565 56.100 -0.157 0.000 1.054 19 R CB -1.065 29.108 30.300 -0.212 0.000 0.985 19 R HN 0.647 nan 8.270 nan 0.000 0.489 20 Y N 1.718 122.007 120.300 -0.018 0.000 2.519 20 Y HA -0.077 4.473 4.550 0.000 0.000 0.287 20 Y C 2.582 178.470 175.900 -0.019 0.000 1.128 20 Y CA 0.836 58.922 58.100 -0.023 0.000 1.282 20 Y CB 0.364 38.805 38.460 -0.030 0.000 1.027 20 Y HN 0.271 nan 8.280 nan 0.000 0.551 21 S N -0.250 115.525 115.700 0.125 0.000 2.428 21 S HA -0.135 4.335 4.470 0.000 0.000 0.230 21 S C 1.802 176.432 174.600 0.049 0.000 1.014 21 S CA 1.003 59.246 58.200 0.072 0.000 0.957 21 S CB -1.039 62.189 63.200 0.046 0.000 0.784 21 S HN 0.314 nan 8.310 nan 0.000 0.499 22 V N -1.267 118.671 119.914 0.040 0.000 3.573 22 V HA 0.381 4.501 4.120 0.000 0.000 0.270 22 V C 0.677 176.791 176.094 0.033 0.000 1.221 22 V CA -0.008 62.307 62.300 0.025 0.000 1.163 22 V CB -1.138 30.690 31.823 0.008 0.000 0.847 22 V HN 0.429 nan 8.190 nan 0.000 0.468 23 M N 2.396 122.028 119.600 0.054 0.000 2.274 23 M HA 0.384 4.864 4.480 0.000 0.000 0.344 23 M C 0.784 177.108 176.300 0.040 0.000 1.161 23 M CA -0.023 55.309 55.300 0.054 0.000 1.126 23 M CB 1.632 34.284 32.600 0.087 0.000 1.522 23 M HN 0.447 nan 8.290 nan 0.000 0.461 24 T N -1.463 113.110 114.554 0.031 0.000 2.766 24 T HA 0.160 4.510 4.350 0.000 0.000 0.295 24 T C 0.941 175.658 174.700 0.028 0.000 1.024 24 T CA -0.621 61.495 62.100 0.028 0.000 1.018 24 T CB 1.087 69.970 68.868 0.024 0.000 1.002 24 T HN 0.827 nan 8.240 nan 0.000 0.532 25 K N 0.392 120.814 120.400 0.037 0.000 2.097 25 K HA -0.131 4.189 4.320 0.000 0.000 0.206 25 K C 2.325 178.950 176.600 0.041 0.000 1.049 25 K CA 1.552 57.870 56.287 0.052 0.000 0.933 25 K CB -0.492 32.060 32.500 0.088 0.000 0.717 25 K HN 0.608 nan 8.250 nan 0.000 0.442 26 S N 1.132 116.854 115.700 0.036 0.000 2.368 26 S HA -0.138 4.332 4.470 0.000 0.000 0.225 26 S C 1.638 176.245 174.600 0.011 0.000 1.030 26 S CA 1.474 59.690 58.200 0.027 0.000 0.999 26 S CB -0.209 63.005 63.200 0.023 0.000 0.844 26 S HN 0.426 nan 8.310 nan 0.000 0.459 27 E N 0.660 120.866 120.200 0.010 0.000 2.047 27 E HA -0.086 4.264 4.350 0.000 0.000 0.191 27 E C 1.950 178.542 176.600 -0.013 0.000 0.987 27 E CA 0.751 57.155 56.400 0.007 0.000 0.799 27 E CB -0.197 29.516 29.700 0.021 0.000 0.752 27 E HN 0.184 nan 8.360 nan 0.000 0.449 28 L N 1.432 122.639 121.223 -0.027 0.000 2.046 28 L HA -0.191 4.149 4.340 0.000 0.000 0.208 28 L C 2.271 179.062 176.870 -0.131 0.000 1.077 28 L CA 1.717 56.504 54.840 -0.088 0.000 0.747 28 L CB -0.619 41.381 42.059 -0.099 0.000 0.896 28 L HN 0.145 nan 8.230 nan 0.000 0.432 29 E N -0.964 119.178 120.200 -0.096 0.000 2.072 29 E HA -0.211 4.139 4.350 0.000 0.000 0.191 29 E C 2.151 178.704 176.600 -0.077 0.000 0.985 29 E CA 1.049 57.387 56.400 -0.103 0.000 0.801 29 E CB 0.056 29.756 29.700 -0.001 0.000 0.750 29 E HN 0.475 nan 8.360 nan 0.000 0.452 30 A N 1.021 123.813 122.820 -0.046 0.000 1.898 30 A HA -0.133 4.187 4.320 0.000 0.000 0.216 30 A C 2.190 179.743 177.584 -0.051 0.000 1.181 30 A CA 0.899 52.914 52.037 -0.036 0.000 0.620 30 A CB -0.643 18.346 19.000 -0.018 0.000 0.819 30 A HN 0.289 nan 8.150 nan 0.000 0.442 31 L N -0.791 120.395 121.223 -0.061 0.000 2.042 31 L HA -0.238 4.102 4.340 0.000 0.000 0.210 31 L C 3.095 179.901 176.870 -0.106 0.000 1.076 31 L CA 1.184 55.982 54.840 -0.071 0.000 0.749 31 L CB -0.454 41.557 42.059 -0.080 0.000 0.893 31 L HN 0.472 nan 8.230 nan 0.000 0.432 32 A N -0.708 122.024 122.820 -0.146 0.000 1.898 32 A HA -0.124 4.196 4.320 0.000 0.000 0.216 32 A C 2.262 179.772 177.584 -0.124 0.000 1.181 32 A CA 1.442 53.377 52.037 -0.170 0.000 0.620 32 A CB -0.727 18.130 19.000 -0.239 0.000 0.819 32 A HN 0.193 nan 8.150 nan 0.000 0.442 33 V N 1.143 120.997 119.914 -0.100 0.000 2.407 33 V HA -0.230 3.890 4.120 0.000 0.000 0.248 33 V C 2.846 178.905 176.094 -0.059 0.000 1.055 33 V CA 2.354 64.609 62.300 -0.074 0.000 1.049 33 V CB -0.762 31.028 31.823 -0.055 0.000 0.662 33 V HN 0.781 nan 8.190 nan 0.000 0.455 34 S N 0.328 115.998 115.700 -0.050 0.000 2.458 34 S HA 0.115 4.585 4.470 0.000 0.000 0.223 34 S C 2.019 176.605 174.600 -0.024 0.000 1.019 34 S CA 0.769 58.950 58.200 -0.032 0.000 0.937 34 S CB -0.090 63.096 63.200 -0.023 0.000 0.788 34 S HN 0.517 nan 8.310 nan 0.000 0.511 35 A N 1.912 124.706 122.820 -0.042 0.000 1.968 35 A HA 0.245 4.565 4.320 0.000 0.000 0.217 35 A C 2.098 179.673 177.584 -0.015 0.000 1.169 35 A CA 0.841 52.856 52.037 -0.036 0.000 0.638 35 A CB -0.678 18.273 19.000 -0.082 0.000 0.812 35 A HN 0.525 nan 8.150 nan 0.000 0.446 36 I N -0.934 119.614 120.570 -0.036 0.000 2.252 36 I HA -0.227 3.943 4.170 0.000 0.000 0.245 36 I C 2.762 178.911 176.117 0.053 0.000 1.102 36 I CA 1.063 62.361 61.300 -0.003 0.000 1.385 36 I CB -0.283 37.684 38.000 -0.054 0.000 1.064 36 I HN 0.290 nan 8.210 nan 0.000 0.414 37 R N 0.351 120.857 120.500 0.011 0.000 2.081 37 R HA -0.215 4.125 4.340 0.000 0.000 0.235 37 R C 2.221 178.550 176.300 0.048 0.000 1.131 37 R CA 1.524 57.633 56.100 0.015 0.000 0.960 37 R CB -0.314 29.979 30.300 -0.012 0.000 0.856 37 R HN 0.252 nan 8.270 nan 0.000 0.436 38 E N 0.307 120.538 120.200 0.052 0.000 2.077 38 E HA -0.233 4.117 4.350 0.000 0.000 0.193 38 E C 1.783 178.448 176.600 0.109 0.000 0.989 38 E CA 1.628 58.067 56.400 0.065 0.000 0.800 38 E CB -0.236 29.496 29.700 0.053 0.000 0.746 38 E HN 0.334 nan 8.360 nan 0.000 0.452 39 H N 0.301 119.381 119.070 0.016 0.000 2.289 39 H HA -0.036 4.520 4.556 0.000 0.000 0.296 39 H C 1.973 177.335 175.328 0.057 0.000 1.091 39 H CA 2.458 58.522 56.048 0.026 0.000 1.274 39 H CB 0.006 29.774 29.762 0.011 0.000 1.364 39 H HN 0.088 nan 8.280 nan 0.000 0.490 40 R N -0.267 120.286 120.500 0.089 0.000 2.120 40 R HA -0.095 4.245 4.340 0.000 0.000 0.234 40 R C 2.609 178.963 176.300 0.091 0.000 1.123 40 R CA 1.322 57.460 56.100 0.063 0.000 0.975 40 R CB -0.165 30.203 30.300 0.114 0.000 0.866 40 R HN 0.324 nan 8.270 nan 0.000 0.446 41 R N 0.593 121.145 120.500 0.086 0.000 2.066 41 R HA -0.078 4.262 4.340 0.000 0.000 0.232 41 R C 1.985 178.391 176.300 0.175 0.000 1.131 41 R CA 0.997 57.166 56.100 0.116 0.000 0.955 41 R CB -0.031 30.308 30.300 0.065 0.000 0.851 41 R HN 0.094 nan 8.270 nan 0.000 0.432 42 L N 1.174 122.455 121.223 0.097 0.000 2.046 42 L HA -0.181 4.159 4.340 0.000 0.000 0.208 42 L C 2.397 179.299 176.870 0.053 0.000 1.077 42 L CA 1.229 56.113 54.840 0.073 0.000 0.747 42 L CB -1.342 40.734 42.059 0.027 0.000 0.896 42 L HN 0.309 nan 8.230 nan 0.000 0.432 43 L N -0.712 120.512 121.223 0.002 0.000 1.989 43 L HA -0.235 4.105 4.340 0.000 0.000 0.211 43 L C 2.472 179.381 176.870 0.066 0.000 1.071 43 L CA 1.919 56.748 54.840 -0.018 0.000 0.749 43 L CB -1.044 40.970 42.059 -0.075 0.000 0.890 43 L HN 0.386 nan 8.230 nan 0.000 0.431 44 W N 0.424 121.715 121.300 -0.014 0.000 2.318 44 W HA -0.269 4.391 4.660 0.000 0.000 0.313 44 W C 2.342 178.878 176.519 0.028 0.000 1.221 44 W CA 2.892 60.245 57.345 0.014 0.000 1.266 44 W CB -0.525 28.947 29.460 0.019 0.000 1.150 44 W HN 0.286 nan 8.180 nan 0.000 0.496 45 A N 0.196 123.128 122.820 0.187 0.000 1.898 45 A HA -0.210 4.111 4.320 0.000 0.000 0.216 45 A C 1.723 179.220 177.584 -0.146 0.000 1.181 45 A CA 2.067 54.068 52.037 -0.062 0.000 0.620 45 A CB -1.055 18.095 19.000 0.250 0.000 0.819 45 A HN 0.348 nan 8.150 nan 0.000 0.442 46 D N -0.942 119.432 120.400 -0.043 0.000 2.144 46 D HA -0.136 4.504 4.640 0.000 0.000 0.200 46 D C 2.059 178.367 176.300 0.013 0.000 0.978 46 D CA 1.622 55.616 54.000 -0.009 0.000 0.833 46 D CB -0.347 40.447 40.800 -0.009 0.000 0.961 46 D HN 0.481 nan 8.370 nan 0.000 0.470 47 Q N 0.956 120.720 119.800 -0.059 0.000 2.124 47 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 47 Q C 1.911 177.882 176.000 -0.048 0.000 0.977 47 Q CA 1.774 57.565 55.803 -0.020 0.000 0.850 47 Q CB -0.468 28.222 28.738 -0.080 0.000 0.901 47 Q HN 0.199 nan 8.270 nan 0.000 0.429 48 A N -0.731 121.929 122.820 -0.266 0.000 1.877 48 A HA -0.136 4.184 4.320 0.000 0.000 0.216 48 A C 2.253 179.780 177.584 -0.095 0.000 1.186 48 A CA 1.743 53.609 52.037 -0.284 0.000 0.620 48 A CB -0.826 17.829 19.000 -0.574 0.000 0.822 48 A HN 0.265 nan 8.150 nan 0.000 0.443 49 V N -1.412 118.483 119.914 -0.032 0.000 2.358 49 V HA -0.253 3.867 4.120 0.000 0.000 0.246 49 V C 2.350 178.553 176.094 0.181 0.000 1.047 49 V CA 1.984 64.320 62.300 0.061 0.000 1.035 49 V CB -1.080 30.784 31.823 0.069 0.000 0.658 49 V HN 0.706 nan 8.190 nan 0.000 0.452 50 Y N 1.598 121.985 120.300 0.145 0.000 2.145 50 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 50 Y C 2.508 178.484 175.900 0.126 0.000 1.145 50 Y CA 2.131 60.371 58.100 0.233 0.000 1.148 50 Y CB -0.276 38.319 38.460 0.224 0.000 0.981 50 Y HN 0.370 nan 8.280 nan 0.000 0.507 51 E N -0.473 119.724 120.200 -0.006 0.000 2.110 51 E HA -0.254 4.096 4.350 0.000 0.000 0.193 51 E C 2.039 178.557 176.600 -0.136 0.000 0.988 51 E CA 1.288 57.609 56.400 -0.131 0.000 0.804 51 E CB -0.154 29.527 29.700 -0.032 0.000 0.745 51 E HN 0.403 nan 8.360 nan 0.000 0.458 52 E N 0.596 120.768 120.200 -0.048 0.000 2.072 52 E HA -0.191 4.159 4.350 0.000 0.000 0.191 52 E C 1.561 178.172 176.600 0.019 0.000 0.985 52 E CA 1.047 57.437 56.400 -0.017 0.000 0.801 52 E CB -0.361 29.345 29.700 0.010 0.000 0.750 52 E HN 0.363 nan 8.360 nan 0.000 0.452 53 W N 0.432 121.619 121.300 -0.189 0.000 2.363 53 W HA -0.106 4.554 4.660 -0.000 0.000 0.296 53 W C 1.800 178.150 176.519 -0.282 0.000 1.212 53 W CA 1.308 58.528 57.345 -0.208 0.000 1.260 53 W CB -0.777 28.552 29.460 -0.218 0.000 1.131 53 W HN 0.252 nan 8.180 nan 0.000 0.530 54 L N 1.490 122.430 121.223 -0.472 0.000 2.046 54 L HA -0.142 4.198 4.340 0.000 0.000 0.208 54 L C 2.936 179.589 176.870 -0.361 0.000 1.077 54 L CA 2.419 56.885 54.840 -0.624 0.000 0.747 54 L CB -1.081 40.593 42.059 -0.641 0.000 0.896 54 L HN 0.053 nan 8.230 nan 0.000 0.432 55 R N -0.599 119.766 120.500 -0.225 0.000 2.062 55 R HA -0.146 4.195 4.340 0.000 0.000 0.231 55 R C 2.137 178.370 176.300 -0.111 0.000 1.136 55 R CA 1.454 57.470 56.100 -0.141 0.000 0.948 55 R CB -0.478 29.768 30.300 -0.090 0.000 0.845 55 R HN 0.399 nan 8.270 nan 0.000 0.430 56 A N 1.089 123.865 122.820 -0.073 0.000 1.892 56 A HA -0.229 4.091 4.320 0.000 0.000 0.218 56 A C 2.291 179.843 177.584 -0.053 0.000 1.188 56 A CA 2.404 54.425 52.037 -0.027 0.000 0.631 56 A CB -0.898 18.131 19.000 0.048 0.000 0.822 56 A HN 0.687 nan 8.150 nan 0.000 0.447 57 S N -0.325 115.304 115.700 -0.117 0.000 2.399 57 S HA -0.197 4.273 4.470 0.000 0.000 0.231 57 S C 1.461 175.978 174.600 -0.138 0.000 1.022 57 S CA 1.615 59.730 58.200 -0.141 0.000 0.983 57 S CB -0.614 62.408 63.200 -0.297 0.000 0.803 57 S HN 0.541 nan 8.310 nan 0.000 0.480 58 D N 1.800 122.105 120.400 -0.159 0.000 2.378 58 D HA 0.011 4.651 4.640 0.000 0.000 0.222 58 D C -0.218 176.032 176.300 -0.084 0.000 0.980 58 D CA 0.537 54.460 54.000 -0.128 0.000 0.907 58 D CB -0.146 40.572 40.800 -0.138 0.000 0.899 58 D HN 0.416 nan 8.370 nan 0.000 0.527 59 D N -0.778 119.581 120.400 -0.068 0.000 2.381 59 D HA 0.154 4.794 4.640 0.000 0.000 0.235 59 D C -1.886 174.394 176.300 -0.035 0.000 1.068 59 D CA -2.276 51.697 54.000 -0.045 0.000 0.832 59 D CB 1.820 42.599 40.800 -0.035 0.000 1.101 59 D HN -0.037 nan 8.370 nan 0.000 0.515 60 P HA 0.018 nan 4.420 nan 0.000 0.242 60 P C 0.535 177.826 177.300 -0.015 0.000 1.197 60 P CA 0.205 63.292 63.100 -0.023 0.000 0.765 60 P CB 0.610 32.296 31.700 -0.023 0.000 0.936 61 S N 0.316 116.008 115.700 -0.014 0.000 2.339 61 S HA 0.053 4.523 4.470 0.000 0.000 0.213 61 S C 1.138 175.736 174.600 -0.003 0.000 1.033 61 S CA -0.035 58.160 58.200 -0.008 0.000 0.950 61 S CB -0.440 62.754 63.200 -0.009 0.000 0.893 61 S HN 0.044 nan 8.310 nan 0.000 0.492 62 I N 4.085 124.653 120.570 -0.002 0.000 2.989 62 I HA -0.049 4.121 4.170 0.000 0.000 0.311 62 I C 1.271 177.394 176.117 0.010 0.000 1.221 62 I CA 0.220 61.524 61.300 0.006 0.000 1.449 62 I CB -0.991 37.016 38.000 0.011 0.000 1.325 62 I HN 0.342 nan 8.210 nan 0.000 0.557 63 S N 5.118 120.825 115.700 0.012 0.000 2.617 63 S HA 0.245 4.715 4.470 0.000 0.000 0.255 63 S C 1.361 175.975 174.600 0.022 0.000 1.318 63 S CA -0.108 58.100 58.200 0.014 0.000 0.978 63 S CB 0.883 64.090 63.200 0.011 0.000 0.961 63 S HN 0.779 nan 8.310 nan 0.000 0.582 64 G N 0.495 109.307 108.800 0.021 0.000 2.394 64 G HA2 0.020 3.980 3.960 0.000 0.000 0.215 64 G HA3 0.020 3.980 3.960 0.000 0.000 0.215 64 G C -1.060 173.859 174.900 0.030 0.000 1.165 64 G CA 0.417 45.534 45.100 0.028 0.000 0.784 64 G HN 0.639 nan 8.290 nan 0.000 0.535 65 P HA -0.001 nan 4.420 nan 0.000 0.218 65 P C 1.859 179.168 177.300 0.016 0.000 1.149 65 P CA 0.551 63.660 63.100 0.015 0.000 0.817 65 P CB 0.045 31.751 31.700 0.010 0.000 0.785 66 V N -1.154 118.773 119.914 0.021 0.000 3.041 66 V HA -0.097 4.023 4.120 0.000 0.000 0.260 66 V C 2.048 178.167 176.094 0.041 0.000 1.105 66 V CA 1.088 63.401 62.300 0.023 0.000 1.125 66 V CB -0.768 31.069 31.823 0.022 0.000 0.730 66 V HN 0.069 nan 8.190 nan 0.000 0.479 67 L N -0.812 120.447 121.223 0.060 0.000 2.354 67 L HA 0.127 4.467 4.340 0.000 0.000 0.212 67 L C 2.294 179.221 176.870 0.096 0.000 1.091 67 L CA 1.448 56.361 54.840 0.122 0.000 0.828 67 L CB -0.337 41.801 42.059 0.132 0.000 0.973 67 L HN 0.152 nan 8.230 nan 0.000 0.461 68 Q N -1.123 118.702 119.800 0.042 0.000 2.123 68 Q HA -0.156 4.184 4.340 0.000 0.000 0.199 68 Q C 2.172 178.137 176.000 -0.058 0.000 0.966 68 Q CA 1.744 57.548 55.803 0.001 0.000 0.845 68 Q CB -0.300 28.443 28.738 0.009 0.000 0.907 68 Q HN 0.464 nan 8.270 nan 0.000 0.439 69 T N 0.763 115.292 114.554 -0.042 0.000 2.746 69 T HA -0.090 4.260 4.350 0.000 0.000 0.267 69 T C 1.930 176.563 174.700 -0.113 0.000 1.039 69 T CA 0.843 62.908 62.100 -0.058 0.000 1.142 69 T CB -0.078 68.773 68.868 -0.028 0.000 0.866 69 T HN 0.165 nan 8.240 nan 0.000 0.444 70 L N 0.561 121.701 121.223 -0.139 0.000 2.156 70 L HA -0.018 4.323 4.340 0.000 0.000 0.208 70 L C 2.885 179.364 176.870 -0.651 0.000 1.095 70 L CA 1.409 56.094 54.840 -0.257 0.000 0.770 70 L CB -0.492 41.507 42.059 -0.099 0.000 0.914 70 L HN 0.421 nan 8.230 nan 0.000 0.439 71 Q N 0.178 119.549 119.800 -0.716 0.000 2.046 71 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 71 Q C 1.568 177.313 176.000 -0.425 0.000 0.975 71 Q CA 1.717 56.975 55.803 -0.909 0.000 0.836 71 Q CB 0.085 28.593 28.738 -0.384 0.000 0.896 71 Q HN 0.452 nan 8.270 nan 0.000 0.428 72 D N 0.647 120.905 120.400 -0.237 0.000 2.117 72 D HA -0.208 4.433 4.640 0.000 0.000 0.197 72 D C 1.679 177.901 176.300 -0.130 0.000 0.987 72 D CA 1.411 55.329 54.000 -0.136 0.000 0.829 72 D CB -0.192 40.554 40.800 -0.089 0.000 0.961 72 D HN 0.493 nan 8.370 nan 0.000 0.460 73 E N -0.448 119.668 120.200 -0.139 0.000 2.153 73 E HA -0.223 4.127 4.350 0.000 0.000 0.194 73 E C 2.039 178.585 176.600 -0.089 0.000 0.988 73 E CA 0.629 56.971 56.400 -0.097 0.000 0.811 73 E CB -0.114 29.540 29.700 -0.077 0.000 0.746 73 E HN 0.337 nan 8.360 nan 0.000 0.466 74 Y N 0.288 120.419 120.300 -0.281 0.000 2.184 74 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 74 Y C 1.976 177.784 175.900 -0.153 0.000 1.129 74 Y CA 1.452 59.413 58.100 -0.232 0.000 1.144 74 Y CB -0.301 37.878 38.460 -0.470 0.000 0.995 74 Y HN -0.095 nan 8.280 nan 0.000 0.513 75 V N 0.793 120.585 119.914 -0.202 0.000 2.407 75 V HA -0.307 3.813 4.120 0.000 0.000 0.248 75 V C 2.666 178.643 176.094 -0.195 0.000 1.055 75 V CA 1.768 63.946 62.300 -0.204 0.000 1.049 75 V CB -1.615 30.166 31.823 -0.069 0.000 0.662 75 V HN 0.574 nan 8.190 nan 0.000 0.455 76 A N -0.038 122.693 122.820 -0.147 0.000 1.873 76 A HA -0.188 4.132 4.320 0.000 0.000 0.215 76 A C 2.398 179.911 177.584 -0.119 0.000 1.186 76 A CA 1.675 53.648 52.037 -0.107 0.000 0.616 76 A CB -0.482 18.472 19.000 -0.076 0.000 0.823 76 A HN 0.465 nan 8.150 nan 0.000 0.442 77 R N -0.939 119.477 120.500 -0.140 0.000 2.081 77 R HA -0.144 4.197 4.340 0.000 0.000 0.235 77 R C 2.526 178.727 176.300 -0.164 0.000 1.131 77 R CA 1.359 57.385 56.100 -0.123 0.000 0.960 77 R CB -0.277 29.963 30.300 -0.099 0.000 0.856 77 R HN 0.619 nan 8.270 nan 0.000 0.436 78 Q N 1.166 120.793 119.800 -0.289 0.000 2.170 78 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 78 Q C 1.631 177.535 176.000 -0.160 0.000 0.976 78 Q CA 1.621 57.251 55.803 -0.288 0.000 0.858 78 Q CB 0.129 28.577 28.738 -0.484 0.000 0.907 78 Q HN 0.016 nan 8.270 nan 0.000 0.433 79 K N 0.367 120.686 120.400 -0.136 0.000 2.001 79 K HA -0.059 4.261 4.320 0.000 0.000 0.208 79 K C 2.183 178.752 176.600 -0.052 0.000 1.048 79 K CA 1.429 57.669 56.287 -0.080 0.000 0.932 79 K CB -0.067 32.392 32.500 -0.068 0.000 0.715 79 K HN 0.184 nan 8.250 nan 0.000 0.437 80 R N -0.280 120.191 120.500 -0.049 0.000 2.120 80 R HA -0.031 4.309 4.340 0.000 0.000 0.234 80 R C 2.297 178.591 176.300 -0.010 0.000 1.123 80 R CA 1.443 57.529 56.100 -0.023 0.000 0.975 80 R CB -0.328 29.960 30.300 -0.019 0.000 0.866 80 R HN 0.091 nan 8.270 nan 0.000 0.446 81 S N 1.215 116.900 115.700 -0.025 0.000 2.368 81 S HA -0.136 4.334 4.470 0.000 0.000 0.225 81 S C 1.733 176.346 174.600 0.021 0.000 1.030 81 S CA 1.189 59.388 58.200 -0.002 0.000 0.999 81 S CB -0.086 63.091 63.200 -0.038 0.000 0.844 81 S HN 0.393 nan 8.310 nan 0.000 0.459 82 E N 1.342 121.539 120.200 -0.005 0.000 2.051 82 E HA -0.105 4.245 4.350 0.000 0.000 0.192 82 E C 2.442 179.050 176.600 0.013 0.000 0.991 82 E CA 1.038 57.440 56.400 0.004 0.000 0.799 82 E CB -0.282 29.410 29.700 -0.013 0.000 0.748 82 E HN 0.507 nan 8.360 nan 0.000 0.449 83 A N 1.425 124.249 122.820 0.007 0.000 1.902 83 A HA -0.238 4.082 4.320 0.000 0.000 0.217 83 A C 2.182 179.780 177.584 0.023 0.000 1.181 83 A CA 1.360 53.404 52.037 0.012 0.000 0.623 83 A CB -0.447 18.557 19.000 0.007 0.000 0.818 83 A HN 0.140 nan 8.150 nan 0.000 0.443 84 Q N -0.473 119.347 119.800 0.033 0.000 2.079 84 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 84 Q C 2.215 178.239 176.000 0.039 0.000 0.974 84 Q CA 2.135 57.966 55.803 0.046 0.000 0.840 84 Q CB -0.249 28.532 28.738 0.072 0.000 0.898 84 Q HN 0.849 nan 8.270 nan 0.000 0.430 85 Q N -0.333 119.503 119.800 0.061 0.000 2.119 85 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 85 Q C 1.797 177.772 176.000 -0.040 0.000 0.972 85 Q CA 1.081 56.889 55.803 0.009 0.000 0.847 85 Q CB 0.177 28.978 28.738 0.106 0.000 0.903 85 Q HN 0.241 nan 8.270 nan 0.000 0.433 86 E N 0.732 120.928 120.200 -0.007 0.000 2.058 86 E HA -0.237 4.113 4.350 0.000 0.000 0.194 86 E C 1.737 178.329 176.600 -0.012 0.000 0.997 86 E CA 1.258 57.654 56.400 -0.008 0.000 0.801 86 E CB -0.132 29.574 29.700 0.009 0.000 0.746 86 E HN 0.507 nan 8.360 nan 0.000 0.450 87 E N 0.361 120.563 120.200 0.003 0.000 2.085 87 E HA -0.196 4.154 4.350 0.000 0.000 0.194 87 E C 2.191 178.746 176.600 -0.075 0.000 0.994 87 E CA 0.803 57.216 56.400 0.021 0.000 0.801 87 E CB -0.070 29.660 29.700 0.049 0.000 0.743 87 E HN 0.068 nan 8.360 nan 0.000 0.453 88 L N 0.521 121.677 121.223 -0.110 0.000 2.083 88 L HA -0.124 4.216 4.340 0.000 0.000 0.209 88 L C 2.330 179.081 176.870 -0.198 0.000 1.083 88 L CA 2.039 56.769 54.840 -0.183 0.000 0.752 88 L CB -0.762 41.152 42.059 -0.241 0.000 0.899 88 L HN 0.027 nan 8.230 nan 0.000 0.433 89 S N -0.939 114.670 115.700 -0.152 0.000 2.383 89 S HA -0.164 4.306 4.470 0.000 0.000 0.227 89 S C 1.666 176.193 174.600 -0.122 0.000 1.026 89 S CA 1.324 59.448 58.200 -0.126 0.000 0.981 89 S CB -0.401 62.751 63.200 -0.080 0.000 0.818 89 S HN 0.601 nan 8.310 nan 0.000 0.472 90 D N 1.112 121.447 120.400 -0.110 0.000 2.144 90 D HA -0.002 4.638 4.640 0.000 0.000 0.200 90 D C 1.886 178.014 176.300 -0.286 0.000 0.978 90 D CA 0.914 54.858 54.000 -0.093 0.000 0.833 90 D CB -0.269 40.576 40.800 0.074 0.000 0.961 90 D HN 0.449 nan 8.370 nan 0.000 0.470 91 I N 0.763 121.047 120.570 -0.475 0.000 2.202 91 I HA -0.226 3.944 4.170 0.000 0.000 0.242 91 I C 2.438 178.333 176.117 -0.370 0.000 1.091 91 I CA 0.699 61.632 61.300 -0.612 0.000 1.368 91 I CB -0.155 37.522 38.000 -0.539 0.000 1.058 91 I HN -0.045 nan 8.210 nan 0.000 0.410 92 L N 0.233 121.283 121.223 -0.288 0.000 2.083 92 L HA -0.235 4.105 4.340 0.000 0.000 0.209 92 L C 2.128 178.886 176.870 -0.186 0.000 1.083 92 L CA 1.176 55.867 54.840 -0.249 0.000 0.752 92 L CB -0.726 41.213 42.059 -0.199 0.000 0.899 92 L HN 0.298 nan 8.230 nan 0.000 0.433 93 D N 0.305 120.620 120.400 -0.142 0.000 2.117 93 D HA -0.131 4.509 4.640 0.000 0.000 0.198 93 D C 2.243 178.501 176.300 -0.070 0.000 0.982 93 D CA 1.520 55.472 54.000 -0.080 0.000 0.828 93 D CB 0.022 40.793 40.800 -0.049 0.000 0.967 93 D HN 0.306 nan 8.370 nan 0.000 0.464 94 A N 0.707 123.470 122.820 -0.096 0.000 1.969 94 A HA -0.101 4.220 4.320 0.000 0.000 0.218 94 A C 2.116 179.655 177.584 -0.075 0.000 1.169 94 A CA 0.731 52.734 52.037 -0.056 0.000 0.635 94 A CB -0.493 18.483 19.000 -0.039 0.000 0.810 94 A HN 0.196 nan 8.150 nan 0.000 0.445 95 L N -0.843 120.285 121.223 -0.160 0.000 2.027 95 L HA 0.170 4.510 4.340 0.000 0.000 0.206 95 L C 1.735 178.556 176.870 -0.080 0.000 1.074 95 L CA 2.427 57.140 54.840 -0.210 0.000 0.745 95 L CB -0.682 41.093 42.059 -0.474 0.000 0.898 95 L HN 0.827 nan 8.230 nan 0.000 0.433 96 G N -2.114 106.648 108.800 -0.064 0.000 2.144 96 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 96 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 96 G C 0.227 175.273 174.900 0.243 0.000 0.988 96 G CA 0.146 45.301 45.100 0.092 0.000 0.659 96 G HN 0.860 nan 8.290 nan 0.000 0.522 97 F N -2.971 116.958 119.950 -0.035 0.000 2.878 97 F HA 0.610 5.137 4.527 0.000 0.000 0.322 97 F C -1.108 174.668 175.800 -0.041 0.000 1.154 97 F CA -1.621 56.360 58.000 -0.032 0.000 0.896 97 F CB 0.830 39.815 39.000 -0.026 0.000 1.313 97 F HN 0.291 nan 8.300 nan 0.000 0.451 98 V N 3.310 123.312 119.914 0.147 0.000 2.328 98 V HA 0.454 4.574 4.120 0.000 0.000 0.278 98 V C -1.942 174.236 176.094 0.139 0.000 1.021 98 V CA -1.416 60.889 62.300 0.009 0.000 0.838 98 V CB 0.855 32.691 31.823 0.021 0.000 0.999 98 V HN 0.676 nan 8.190 nan 0.000 0.447 99 P HA 0.222 nan 4.420 nan 0.000 0.269 99 P C -0.254 177.075 177.300 0.048 0.000 1.209 99 P CA 0.108 63.289 63.100 0.135 0.000 0.776 99 P CB 0.644 32.357 31.700 0.022 0.000 0.876 100 D N 1.713 122.143 120.400 0.050 0.000 2.325 100 D HA 0.399 5.039 4.640 0.000 0.000 0.251 100 D C -0.157 176.101 176.300 -0.070 0.000 1.196 100 D CA -0.467 53.526 54.000 -0.012 0.000 0.866 100 D CB 0.418 41.221 40.800 0.005 0.000 1.101 100 D HN 0.205 nan 8.370 nan 0.000 0.476 101 V N 4.756 124.577 119.914 -0.155 0.000 2.378 101 V HA 0.505 4.625 4.120 0.000 0.000 0.288 101 V C -1.718 174.141 176.094 -0.393 0.000 1.016 101 V CA -1.324 60.849 62.300 -0.213 0.000 0.840 101 V CB 1.281 32.986 31.823 -0.198 0.000 0.994 101 V HN 0.729 nan 8.190 nan 0.000 0.431 102 P HA 0.234 nan 4.420 nan 0.000 0.269 102 P C -0.770 176.315 177.300 -0.358 0.000 1.217 102 P CA 0.024 62.964 63.100 -0.267 0.000 0.783 102 P CB 0.695 32.345 31.700 -0.083 0.000 0.898 103 F N 0.000 119.955 119.950 0.008 0.000 2.286 103 F HA 0.000 4.527 4.527 0.000 0.000 0.279 103 F CA 0.000 58.002 58.000 0.004 0.000 1.383 103 F CB 0.000 39.006 39.000 0.011 0.000 1.145 103 F HN 0.000 nan 8.300 nan 0.000 0.574