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 1trr_1_G DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 Q N 0.469 120.246 119.800 -0.039 0.000 2.824 3 Q HA 0.443 4.779 4.340 -0.007 0.000 0.371 3 Q C 0.028 175.995 176.000 -0.054 0.000 1.071 3 Q CA -0.258 55.522 55.803 -0.038 0.000 1.064 3 Q CB 0.762 29.483 28.738 -0.029 0.000 1.332 3 Q HN 0.528 nan 8.270 nan 0.000 0.445 4 Q N 0.505 120.268 119.800 -0.062 0.000 2.461 4 Q HA -0.166 4.170 4.340 -0.007 0.000 0.298 4 Q C -0.820 175.096 176.000 -0.140 0.000 1.399 4 Q CA 0.667 56.421 55.803 -0.082 0.000 0.778 4 Q CB -1.979 26.720 28.738 -0.065 0.000 1.130 4 Q HN 0.609 nan 8.270 nan 0.000 0.407 5 S N 0.060 115.661 115.700 -0.165 0.000 3.723 5 S HA 0.004 4.470 4.470 -0.007 0.000 0.440 5 S C -1.099 173.172 174.600 -0.548 0.000 0.901 5 S CA -0.035 57.987 58.200 -0.296 0.000 1.831 5 S CB 0.322 63.368 63.200 -0.255 0.000 1.036 5 S HN 0.517 nan 8.310 nan 0.000 0.614 6 P HA 0.196 nan 4.420 nan 0.000 0.236 6 P C 0.166 177.168 177.300 -0.496 0.000 1.174 6 P CA 0.116 62.948 63.100 -0.446 0.000 0.840 6 P CB -0.196 31.391 31.700 -0.188 0.000 0.947 7 Y N -1.232 119.058 120.300 -0.017 0.000 4.899 7 Y HA -0.238 4.311 4.550 -0.002 0.000 0.241 7 Y C 0.517 176.407 175.900 -0.017 0.000 0.976 7 Y CA 0.171 58.259 58.100 -0.021 0.000 1.952 7 Y CB -3.433 35.016 38.460 -0.019 0.000 1.496 7 Y HN 0.102 nan 8.280 nan 0.000 0.545 8 S N 0.532 116.249 115.700 0.027 0.000 2.589 8 S HA 0.485 4.951 4.470 -0.007 0.000 0.306 8 S C 1.497 176.112 174.600 0.024 0.000 1.221 8 S CA -0.040 58.170 58.200 0.017 0.000 1.159 8 S CB 1.478 64.666 63.200 -0.020 0.000 0.990 8 S HN 0.644 nan 8.310 nan 0.000 0.514 9 A N 4.766 127.605 122.820 0.031 0.000 1.997 9 A HA -0.002 4.313 4.320 -0.007 0.000 0.221 9 A C 2.388 179.983 177.584 0.017 0.000 1.172 9 A CA 1.993 54.043 52.037 0.022 0.000 0.645 9 A CB -1.642 17.370 19.000 0.019 0.000 0.813 9 A HN 1.534 nan 8.150 nan 0.000 0.454 10 A N -1.337 121.492 122.820 0.015 0.000 2.182 10 A HA -0.280 4.036 4.320 -0.007 0.000 0.235 10 A C 1.832 179.427 177.584 0.017 0.000 1.757 10 A CA 2.809 54.853 52.037 0.012 0.000 0.923 10 A CB -0.480 18.522 19.000 0.004 0.000 0.784 10 A HN 0.683 nan 8.150 nan 0.000 0.514 11 M N -0.884 118.726 119.600 0.016 0.000 2.496 11 M HA 0.489 4.965 4.480 -0.007 0.000 0.330 11 M C 1.393 177.717 176.300 0.039 0.000 1.133 11 M CA 0.033 55.349 55.300 0.027 0.000 0.964 11 M CB -0.695 31.919 32.600 0.024 0.000 1.401 11 M HN 0.527 nan 8.290 nan 0.000 0.520 12 A N -0.217 122.622 122.820 0.031 0.000 2.259 12 A HA -0.087 4.229 4.320 -0.007 0.000 0.212 12 A C 1.734 179.365 177.584 0.078 0.000 1.178 12 A CA 1.387 53.446 52.037 0.037 0.000 0.734 12 A CB -0.459 18.546 19.000 0.009 0.000 0.774 12 A HN 0.554 nan 8.150 nan 0.000 0.481 13 E N -1.042 119.213 120.200 0.090 0.000 2.102 13 E HA -0.092 4.253 4.350 -0.007 0.000 0.190 13 E C 2.131 178.838 176.600 0.177 0.000 0.971 13 E CA 0.890 57.381 56.400 0.152 0.000 0.821 13 E CB -0.245 29.518 29.700 0.105 0.000 0.777 13 E HN 0.752 nan 8.360 nan 0.000 0.460 14 Q N 1.195 121.063 119.800 0.114 0.000 1.975 14 Q HA -0.188 4.147 4.340 -0.007 0.000 0.205 14 Q C 2.106 178.177 176.000 0.119 0.000 0.990 14 Q CA 1.484 57.344 55.803 0.095 0.000 0.845 14 Q CB -0.005 28.771 28.738 0.064 0.000 0.913 14 Q HN 0.109 nan 8.270 nan 0.000 0.420 15 R N -0.560 120.012 120.500 0.120 0.000 2.170 15 R HA -0.183 4.153 4.340 -0.007 0.000 0.242 15 R C 2.404 178.839 176.300 0.225 0.000 1.145 15 R CA 1.445 57.626 56.100 0.135 0.000 0.984 15 R CB -0.494 29.860 30.300 0.091 0.000 0.869 15 R HN 0.554 nan 8.270 nan 0.000 0.455 16 H N 0.551 119.700 119.070 0.132 0.000 2.363 16 H HA -0.063 4.489 4.556 -0.006 0.000 0.301 16 H C 1.223 176.697 175.328 0.243 0.000 1.074 16 H CA 1.182 57.350 56.048 0.201 0.000 1.354 16 H CB 0.505 30.349 29.762 0.138 0.000 1.397 16 H HN 0.062 nan 8.280 nan 0.000 0.516 17 E N 0.608 120.862 120.200 0.091 0.000 2.204 17 E HA -0.100 4.246 4.350 -0.007 0.000 0.194 17 E C 2.122 178.731 176.600 0.015 0.000 0.989 17 E CA 0.814 57.209 56.400 -0.007 0.000 0.824 17 E CB 0.066 29.788 29.700 0.037 0.000 0.756 17 E HN 0.646 nan 8.360 nan 0.000 0.477 18 E N -0.258 119.996 120.200 0.089 0.000 2.072 18 E HA -0.147 4.199 4.350 -0.007 0.000 0.190 18 E C 1.865 178.555 176.600 0.151 0.000 0.982 18 E CA 0.624 57.084 56.400 0.101 0.000 0.803 18 E CB -0.402 29.367 29.700 0.115 0.000 0.755 18 E HN 0.445 nan 8.360 nan 0.000 0.453 19 W N 2.428 123.741 121.300 0.022 0.000 2.335 19 W HA -0.205 4.452 4.660 -0.005 0.000 0.311 19 W C 1.584 178.146 176.519 0.072 0.000 1.213 19 W CA 1.092 58.473 57.345 0.059 0.000 1.274 19 W CB -0.250 29.235 29.460 0.042 0.000 1.148 19 W HN 0.026 nan 8.180 nan 0.000 0.498 20 L N 0.675 121.681 121.223 -0.362 0.000 2.191 20 L HA -0.201 4.135 4.340 -0.007 0.000 0.212 20 L C 2.867 179.548 176.870 -0.314 0.000 1.103 20 L CA 1.355 55.921 54.840 -0.456 0.000 0.769 20 L CB -0.893 40.991 42.059 -0.292 0.000 0.908 20 L HN -0.004 nan 8.230 nan 0.000 0.438 21 R N -0.497 119.899 120.500 -0.172 0.000 2.092 21 R HA -0.192 4.144 4.340 -0.007 0.000 0.231 21 R C 2.292 178.510 176.300 -0.136 0.000 1.119 21 R CA 1.460 57.494 56.100 -0.110 0.000 0.970 21 R CB -0.200 30.084 30.300 -0.027 0.000 0.864 21 R HN 0.220 nan 8.270 nan 0.000 0.440 22 F N 0.487 120.281 119.950 -0.260 0.000 2.084 22 F HA -0.169 4.353 4.527 -0.007 0.000 0.296 22 F C 1.921 177.513 175.800 -0.346 0.000 1.111 22 F CA 1.310 59.157 58.000 -0.255 0.000 1.224 22 F CB -0.629 38.234 39.000 -0.229 0.000 0.991 22 F HN -0.258 nan 8.300 nan 0.000 0.471 23 V N 0.945 120.433 119.914 -0.710 0.000 2.278 23 V HA -0.374 3.742 4.120 -0.007 0.000 0.251 23 V C 2.121 177.933 176.094 -0.469 0.000 1.062 23 V CA 2.410 64.310 62.300 -0.667 0.000 1.038 23 V CB -0.790 30.660 31.823 -0.622 0.000 0.646 23 V HN 0.344 nan 8.190 nan 0.000 0.447 24 D N -0.637 119.546 120.400 -0.361 0.000 2.144 24 D HA -0.105 4.531 4.640 -0.007 0.000 0.200 24 D C 1.911 178.071 176.300 -0.234 0.000 0.978 24 D CA 0.932 54.786 54.000 -0.243 0.000 0.833 24 D CB -0.284 40.410 40.800 -0.178 0.000 0.961 24 D HN 0.367 nan 8.370 nan 0.000 0.470 25 L N 0.526 121.579 121.223 -0.284 0.000 2.017 25 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 25 L C 2.073 178.776 176.870 -0.280 0.000 1.073 25 L CA 1.239 55.934 54.840 -0.241 0.000 0.745 25 L CB -0.616 41.311 42.059 -0.221 0.000 0.894 25 L HN -0.001 nan 8.230 nan 0.000 0.432 26 L N -0.037 120.901 121.223 -0.475 0.000 2.079 26 L HA -0.240 4.096 4.340 -0.007 0.000 0.210 26 L C 2.555 179.349 176.870 -0.126 0.000 1.081 26 L CA 2.126 56.735 54.840 -0.384 0.000 0.752 26 L CB -0.860 40.844 42.059 -0.592 0.000 0.896 26 L HN 0.425 nan 8.230 nan 0.000 0.433 27 K N -0.650 119.677 120.400 -0.123 0.000 2.009 27 K HA -0.241 4.075 4.320 -0.007 0.000 0.210 27 K C 1.916 178.517 176.600 0.001 0.000 1.049 27 K CA 2.007 58.278 56.287 -0.027 0.000 0.929 27 K CB -0.135 32.307 32.500 -0.095 0.000 0.714 27 K HN 0.357 nan 8.250 nan 0.000 0.440 28 N N 0.518 119.186 118.700 -0.052 0.000 2.120 28 N HA -0.134 4.602 4.740 -0.007 0.000 0.188 28 N C 1.608 177.111 175.510 -0.012 0.000 1.024 28 N CA 1.489 54.519 53.050 -0.034 0.000 0.852 28 N CB -0.519 37.935 38.487 -0.056 0.000 1.003 28 N HN 0.361 nan 8.380 nan 0.000 0.424 29 A N 0.193 122.985 122.820 -0.047 0.000 1.873 29 A HA -0.215 4.100 4.320 -0.007 0.000 0.218 29 A C 1.965 179.562 177.584 0.022 0.000 1.193 29 A CA 1.416 53.422 52.037 -0.051 0.000 0.629 29 A CB -1.225 17.698 19.000 -0.128 0.000 0.826 29 A HN 0.348 nan 8.150 nan 0.000 0.447 30 Y N 0.373 120.690 120.300 0.028 0.000 2.165 30 Y HA -0.265 4.281 4.550 -0.007 0.000 0.286 30 Y C 2.805 178.721 175.900 0.027 0.000 1.155 30 Y CA 2.048 60.131 58.100 -0.029 0.000 1.164 30 Y CB -0.425 37.914 38.460 -0.203 0.000 0.978 30 Y HN 0.458 nan 8.280 nan 0.000 0.513 31 Q N -0.600 119.289 119.800 0.148 0.000 2.226 31 Q HA -0.145 4.191 4.340 -0.007 0.000 0.204 31 Q C 1.032 177.076 176.000 0.072 0.000 0.975 31 Q CA 1.127 56.980 55.803 0.084 0.000 0.866 31 Q CB -0.140 28.620 28.738 0.038 0.000 0.915 31 Q HN 0.561 nan 8.270 nan 0.000 0.440 32 N N 0.350 119.092 118.700 0.069 0.000 2.203 32 N HA -0.011 4.725 4.740 -0.007 0.000 0.207 32 N C -0.648 174.893 175.510 0.052 0.000 1.130 32 N CA 0.161 53.237 53.050 0.043 0.000 0.861 32 N CB 0.755 39.250 38.487 0.012 0.000 1.005 32 N HN 0.090 nan 8.380 nan 0.000 0.507 33 D N 0.593 121.069 120.400 0.127 0.000 2.870 33 D HA -0.165 4.470 4.640 -0.007 0.000 0.228 33 D C 0.244 176.487 176.300 -0.096 0.000 1.147 33 D CA 0.540 54.605 54.000 0.108 0.000 0.757 33 D CB -1.066 39.773 40.800 0.065 0.000 1.091 33 D HN 0.363 nan 8.370 nan 0.000 0.429 34 L N -0.013 121.162 121.223 -0.079 0.000 3.014 34 L HA 0.123 4.458 4.340 -0.007 0.000 0.263 34 L C 1.873 178.624 176.870 -0.198 0.000 1.207 34 L CA -0.375 54.373 54.840 -0.154 0.000 1.017 34 L CB 0.068 42.080 42.059 -0.078 0.000 1.360 34 L HN 0.179 nan 8.230 nan 0.000 0.560 35 H N -2.508 116.407 119.070 -0.257 0.000 2.357 35 H HA -0.106 4.446 4.556 -0.007 0.000 0.301 35 H C 2.065 177.240 175.328 -0.255 0.000 1.082 35 H CA 0.752 56.545 56.048 -0.426 0.000 1.342 35 H CB -0.013 29.146 29.762 -1.006 0.000 1.389 35 H HN 0.086 nan 8.280 nan 0.000 0.511 36 L N 1.593 122.532 121.223 -0.473 0.000 1.970 36 L HA -0.065 4.270 4.340 -0.007 0.000 0.212 36 L C -0.438 176.361 176.870 -0.119 0.000 1.071 36 L CA 1.686 56.396 54.840 -0.218 0.000 0.751 36 L CB -1.322 40.579 42.059 -0.263 0.000 0.889 36 L HN 0.331 nan 8.230 nan 0.000 0.432 37 P HA -0.156 nan 4.420 nan 0.000 0.219 37 P C 2.053 179.330 177.300 -0.037 0.000 1.150 37 P CA 0.964 64.023 63.100 -0.068 0.000 0.814 37 P CB 0.016 31.674 31.700 -0.069 0.000 0.787 38 L N -0.243 120.951 121.223 -0.048 0.000 2.046 38 L HA -0.101 4.235 4.340 -0.007 0.000 0.208 38 L C 2.424 179.325 176.870 0.050 0.000 1.077 38 L CA 1.696 56.533 54.840 -0.005 0.000 0.747 38 L CB -1.353 40.685 42.059 -0.035 0.000 0.896 38 L HN -0.182 nan 8.230 nan 0.000 0.432 39 L N -0.529 120.719 121.223 0.042 0.000 2.291 39 L HA -0.106 4.229 4.340 -0.007 0.000 0.214 39 L C 1.888 178.799 176.870 0.069 0.000 1.120 39 L CA 0.438 55.336 54.840 0.096 0.000 0.799 39 L CB -0.580 41.538 42.059 0.097 0.000 0.925 39 L HN 0.351 nan 8.230 nan 0.000 0.446 40 N N -0.224 118.496 118.700 0.034 0.000 2.376 40 N HA -0.087 4.648 4.740 -0.007 0.000 0.177 40 N C 1.654 177.180 175.510 0.027 0.000 1.024 40 N CA 0.696 53.761 53.050 0.025 0.000 0.893 40 N CB 0.090 38.580 38.487 0.006 0.000 0.980 40 N HN 0.186 nan 8.380 nan 0.000 0.439 41 L N 0.093 121.335 121.223 0.031 0.000 2.127 41 L HA 0.152 4.487 4.340 -0.007 0.000 0.203 41 L C 1.754 178.651 176.870 0.045 0.000 1.080 41 L CA 1.345 56.204 54.840 0.032 0.000 0.768 41 L CB -0.295 41.783 42.059 0.031 0.000 0.924 41 L HN -0.037 nan 8.230 nan 0.000 0.444 42 M N -0.506 119.138 119.600 0.074 0.000 2.349 42 M HA 0.124 4.599 4.480 -0.007 0.000 0.266 42 M C 0.697 177.011 176.300 0.023 0.000 1.076 42 M CA 0.824 56.168 55.300 0.074 0.000 1.126 42 M CB -0.688 32.022 32.600 0.183 0.000 1.392 42 M HN 0.106 nan 8.290 nan 0.000 0.440 43 L N -0.139 121.106 121.223 0.036 0.000 2.313 43 L HA 0.390 4.726 4.340 -0.007 0.000 0.268 43 L C 0.698 177.578 176.870 0.017 0.000 1.010 43 L CA -0.804 54.047 54.840 0.018 0.000 0.814 43 L CB 1.751 43.834 42.059 0.040 0.000 1.304 43 L HN 0.103 nan 8.230 nan 0.000 0.441 44 T N -2.952 111.608 114.554 0.010 0.000 2.902 44 T HA 0.333 4.679 4.350 -0.007 0.000 0.280 44 T C -2.065 172.644 174.700 0.015 0.000 0.992 44 T CA -1.796 60.310 62.100 0.010 0.000 1.015 44 T CB 1.594 70.465 68.868 0.004 0.000 1.044 44 T HN 0.294 nan 8.240 nan 0.000 0.520 45 P HA -0.071 nan 4.420 nan 0.000 0.216 45 P C 0.950 178.260 177.300 0.017 0.000 1.153 45 P CA 1.119 64.228 63.100 0.016 0.000 0.858 45 P CB -0.029 31.679 31.700 0.012 0.000 0.789 46 D N -0.988 119.420 120.400 0.013 0.000 2.144 46 D HA -0.145 4.491 4.640 -0.007 0.000 0.200 46 D C 1.839 178.148 176.300 0.015 0.000 0.978 46 D CA 0.960 54.968 54.000 0.012 0.000 0.833 46 D CB -0.175 40.630 40.800 0.007 0.000 0.961 46 D HN 0.231 nan 8.370 nan 0.000 0.470 47 E N -0.287 119.922 120.200 0.015 0.000 2.106 47 E HA -0.097 4.248 4.350 -0.007 0.000 0.192 47 E C 2.257 178.876 176.600 0.032 0.000 0.984 47 E CA 0.471 56.882 56.400 0.019 0.000 0.806 47 E CB 0.084 29.791 29.700 0.013 0.000 0.750 47 E HN 0.229 nan 8.360 nan 0.000 0.458 48 R N 0.975 121.497 120.500 0.036 0.000 2.073 48 R HA -0.148 4.188 4.340 -0.007 0.000 0.234 48 R C 2.211 178.536 176.300 0.042 0.000 1.134 48 R CA 1.364 57.492 56.100 0.047 0.000 0.952 48 R CB -0.178 30.149 30.300 0.045 0.000 0.850 48 R HN 0.246 nan 8.270 nan 0.000 0.433 49 E N 0.451 120.671 120.200 0.032 0.000 2.051 49 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 49 E C 2.074 178.690 176.600 0.027 0.000 0.991 49 E CA 1.108 57.525 56.400 0.028 0.000 0.799 49 E CB -0.129 29.584 29.700 0.021 0.000 0.748 49 E HN 0.344 nan 8.360 nan 0.000 0.449 50 A N 1.140 123.975 122.820 0.025 0.000 1.940 50 A HA -0.182 4.134 4.320 -0.007 0.000 0.219 50 A C 2.170 179.772 177.584 0.030 0.000 1.176 50 A CA 1.149 53.200 52.037 0.023 0.000 0.631 50 A CB -0.616 18.394 19.000 0.017 0.000 0.814 50 A HN 0.150 nan 8.150 nan 0.000 0.446 51 L N -0.924 120.322 121.223 0.040 0.000 2.141 51 L HA -0.080 4.255 4.340 -0.007 0.000 0.209 51 L C 2.792 179.693 176.870 0.052 0.000 1.094 51 L CA 0.835 55.706 54.840 0.053 0.000 0.763 51 L CB -0.624 41.477 42.059 0.070 0.000 0.908 51 L HN 0.497 nan 8.230 nan 0.000 0.437 52 G N -0.809 108.019 108.800 0.046 0.000 2.421 52 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.216 52 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.216 52 G C 1.570 176.490 174.900 0.033 0.000 1.171 52 G CA 1.282 46.406 45.100 0.041 0.000 0.775 52 G HN 0.253 nan 8.290 nan 0.000 0.543 53 T N 0.615 115.186 114.554 0.028 0.000 2.788 53 T HA -0.070 4.276 4.350 -0.007 0.000 0.268 53 T C 2.500 177.213 174.700 0.023 0.000 1.044 53 T CA 1.102 63.215 62.100 0.022 0.000 1.139 53 T CB -0.120 68.759 68.868 0.018 0.000 0.867 53 T HN 0.286 nan 8.240 nan 0.000 0.454 54 R N 0.838 121.355 120.500 0.028 0.000 2.092 54 R HA -0.043 4.293 4.340 -0.007 0.000 0.231 54 R C 2.700 179.019 176.300 0.032 0.000 1.119 54 R CA 1.413 57.530 56.100 0.029 0.000 0.970 54 R CB -0.826 29.495 30.300 0.035 0.000 0.864 54 R HN 0.450 nan 8.270 nan 0.000 0.440 55 V N -0.554 119.382 119.914 0.037 0.000 2.407 55 V HA -0.168 3.948 4.120 -0.007 0.000 0.248 55 V C 2.177 178.282 176.094 0.019 0.000 1.055 55 V CA 1.359 63.679 62.300 0.034 0.000 1.049 55 V CB -0.495 31.351 31.823 0.038 0.000 0.662 55 V HN 0.114 nan 8.190 nan 0.000 0.455 56 R N 0.420 120.930 120.500 0.017 0.000 2.073 56 R HA 0.075 4.411 4.340 -0.007 0.000 0.234 56 R C 2.333 178.637 176.300 0.007 0.000 1.134 56 R CA 2.046 58.151 56.100 0.009 0.000 0.952 56 R CB -0.856 29.450 30.300 0.010 0.000 0.850 56 R HN 0.575 nan 8.270 nan 0.000 0.433 57 I N 0.290 120.867 120.570 0.011 0.000 2.127 57 I HA -0.278 3.888 4.170 -0.007 0.000 0.241 57 I C 2.388 178.510 176.117 0.008 0.000 1.075 57 I CA 1.233 62.538 61.300 0.009 0.000 1.334 57 I CB -0.344 37.663 38.000 0.012 0.000 1.040 57 I HN -0.092 nan 8.210 nan 0.000 0.405 58 V N 0.847 120.769 119.914 0.013 0.000 2.392 58 V HA -0.314 3.802 4.120 -0.007 0.000 0.249 58 V C 2.490 178.586 176.094 0.002 0.000 1.059 58 V CA 2.266 64.575 62.300 0.014 0.000 1.051 58 V CB -0.695 31.144 31.823 0.027 0.000 0.658 58 V HN 0.547 nan 8.190 nan 0.000 0.455 59 E N 0.022 120.219 120.200 -0.005 0.000 2.031 59 E HA -0.246 4.100 4.350 -0.007 0.000 0.193 59 E C 2.132 178.721 176.600 -0.018 0.000 0.994 59 E CA 1.407 57.794 56.400 -0.020 0.000 0.800 59 E CB -0.114 29.572 29.700 -0.024 0.000 0.752 59 E HN 0.561 nan 8.360 nan 0.000 0.447 60 E N 0.605 120.799 120.200 -0.010 0.000 2.204 60 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 60 E C 2.300 178.896 176.600 -0.007 0.000 0.989 60 E CA 0.615 57.010 56.400 -0.009 0.000 0.824 60 E CB -0.106 29.591 29.700 -0.005 0.000 0.756 60 E HN 0.433 nan 8.360 nan 0.000 0.477 61 L N 0.178 121.399 121.223 -0.003 0.000 2.109 61 L HA -0.091 4.244 4.340 -0.007 0.000 0.207 61 L C 2.489 179.357 176.870 -0.003 0.000 1.086 61 L CA 0.566 55.406 54.840 -0.001 0.000 0.760 61 L CB -0.271 41.789 42.059 0.003 0.000 0.910 61 L HN 0.103 nan 8.230 nan 0.000 0.437 62 L N -0.675 120.544 121.223 -0.006 0.000 2.072 62 L HA -0.182 4.154 4.340 -0.007 0.000 0.205 62 L C 2.757 179.619 176.870 -0.014 0.000 1.079 62 L CA 1.033 55.868 54.840 -0.009 0.000 0.752 62 L CB -0.412 41.637 42.059 -0.016 0.000 0.906 62 L HN 0.214 nan 8.230 nan 0.000 0.436 63 R N 0.545 121.035 120.500 -0.018 0.000 2.096 63 R HA -0.120 4.216 4.340 -0.007 0.000 0.235 63 R C 1.350 177.643 176.300 -0.012 0.000 1.127 63 R CA 1.060 57.148 56.100 -0.019 0.000 0.968 63 R CB -0.408 29.880 30.300 -0.020 0.000 0.861 63 R HN 0.422 nan 8.270 nan 0.000 0.440 64 G N 0.490 109.284 108.800 -0.009 0.000 2.361 64 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.294 64 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.294 64 G C 0.378 175.274 174.900 -0.006 0.000 1.004 64 G CA 0.908 46.005 45.100 -0.006 0.000 0.870 64 G HN 0.595 nan 8.290 nan 0.000 0.510 65 E N -0.956 119.240 120.200 -0.007 0.000 2.447 65 E HA 0.266 4.612 4.350 -0.007 0.000 0.195 65 E C 1.438 178.035 176.600 -0.005 0.000 1.028 65 E CA 0.393 56.789 56.400 -0.007 0.000 0.876 65 E CB -0.005 29.691 29.700 -0.008 0.000 0.885 65 E HN 0.824 nan 8.360 nan 0.000 0.500 66 M N -0.249 119.349 119.600 -0.004 0.000 2.518 66 M HA 0.439 4.915 4.480 -0.007 0.000 0.300 66 M C 0.014 176.312 176.300 -0.002 0.000 1.175 66 M CA -1.110 54.188 55.300 -0.003 0.000 0.890 66 M CB 1.838 34.436 32.600 -0.003 0.000 1.710 66 M HN -0.204 nan 8.290 nan 0.000 0.453 67 S N 0.919 116.618 115.700 -0.002 0.000 2.596 67 S HA 0.118 4.583 4.470 -0.007 0.000 0.260 67 S C 0.556 175.155 174.600 -0.001 0.000 1.336 67 S CA -0.189 58.011 58.200 -0.001 0.000 0.993 67 S CB 0.738 63.937 63.200 -0.001 0.000 0.923 67 S HN 0.907 nan 8.310 nan 0.000 0.567 68 Q N -0.171 119.629 119.800 -0.000 0.000 2.230 68 Q HA -0.020 4.315 4.340 -0.007 0.000 0.202 68 Q C 2.242 178.242 176.000 0.001 0.000 0.963 68 Q CA 0.795 56.598 55.803 0.000 0.000 0.866 68 Q CB -0.143 28.596 28.738 0.001 0.000 0.931 68 Q HN 0.632 nan 8.270 nan 0.000 0.452 69 R N 1.136 121.637 120.500 0.000 0.000 2.096 69 R HA -0.123 4.212 4.340 -0.007 0.000 0.235 69 R C 1.676 177.977 176.300 0.000 0.000 1.127 69 R CA 1.456 57.556 56.100 0.000 0.000 0.968 69 R CB 0.046 30.346 30.300 0.000 0.000 0.861 69 R HN 0.322 nan 8.270 nan 0.000 0.440 70 E N -0.186 120.015 120.200 0.000 0.000 2.028 70 E HA -0.174 4.171 4.350 -0.007 0.000 0.191 70 E C 1.988 178.588 176.600 0.000 0.000 0.988 70 E CA 1.001 57.401 56.400 0.000 0.000 0.799 70 E CB -0.239 29.461 29.700 -0.001 0.000 0.755 70 E HN 0.248 nan 8.360 nan 0.000 0.447 71 L N 1.645 122.868 121.223 0.000 0.000 2.021 71 L HA -0.289 4.047 4.340 -0.007 0.000 0.215 71 L C 2.745 179.616 176.870 0.002 0.000 1.074 71 L CA 1.712 56.553 54.840 0.001 0.000 0.760 71 L CB -0.347 41.712 42.059 0.001 0.000 0.889 71 L HN 0.138 nan 8.230 nan 0.000 0.433 72 K N -0.396 120.005 120.400 0.002 0.000 2.103 72 K HA -0.225 4.091 4.320 -0.007 0.000 0.207 72 K C 1.683 178.285 176.600 0.003 0.000 1.048 72 K CA 1.778 58.066 56.287 0.002 0.000 0.930 72 K CB -0.189 32.312 32.500 0.002 0.000 0.716 72 K HN 0.442 nan 8.250 nan 0.000 0.444 73 N N 0.863 119.564 118.700 0.002 0.000 2.207 73 N HA -0.120 4.616 4.740 -0.007 0.000 0.182 73 N C 1.702 177.214 175.510 0.002 0.000 1.020 73 N CA 0.849 53.900 53.050 0.002 0.000 0.858 73 N CB 0.022 38.510 38.487 0.001 0.000 0.991 73 N HN 0.369 nan 8.380 nan 0.000 0.427 74 E N 0.489 120.690 120.200 0.002 0.000 2.038 74 E HA -0.145 4.200 4.350 -0.007 0.000 0.195 74 E C 1.294 177.896 176.600 0.003 0.000 1.000 74 E CA 0.989 57.390 56.400 0.002 0.000 0.803 74 E CB 0.153 29.854 29.700 0.002 0.000 0.750 74 E HN 0.103 nan 8.360 nan 0.000 0.448 75 L N -0.652 120.574 121.223 0.004 0.000 2.492 75 L HA 0.140 4.476 4.340 -0.007 0.000 0.223 75 L C 1.417 178.290 176.870 0.006 0.000 1.132 75 L CA 1.096 55.939 54.840 0.006 0.000 0.850 75 L CB -0.238 41.825 42.059 0.006 0.000 0.966 75 L HN 0.280 nan 8.230 nan 0.000 0.454 76 G N -0.410 108.393 108.800 0.005 0.000 2.249 76 G HA2 -0.167 3.788 3.960 -0.007 0.000 0.273 76 G HA3 -0.167 3.788 3.960 -0.007 0.000 0.273 76 G C 0.429 175.332 174.900 0.005 0.000 1.036 76 G CA 0.360 45.463 45.100 0.004 0.000 0.824 76 G HN 0.665 nan 8.290 nan 0.000 0.504 77 A N -0.900 121.923 122.820 0.005 0.000 2.261 77 A HA 0.978 5.294 4.320 -0.007 0.000 0.323 77 A C 0.905 178.491 177.584 0.004 0.000 1.107 77 A CA 0.277 52.317 52.037 0.005 0.000 0.883 77 A CB 1.118 20.121 19.000 0.006 0.000 1.251 77 A HN 1.695 nan 8.150 nan 0.000 0.502 78 G N -1.038 107.764 108.800 0.003 0.000 2.451 78 G HA2 0.439 4.395 3.960 -0.007 0.000 0.303 78 G HA3 0.439 4.395 3.960 -0.007 0.000 0.303 78 G C 0.539 175.441 174.900 0.002 0.000 1.166 78 G CA -0.275 44.826 45.100 0.003 0.000 0.884 78 G HN 0.684 nan 8.290 nan 0.000 0.514 79 I N 1.577 122.148 120.570 0.002 0.000 2.493 79 I HA -0.071 4.094 4.170 -0.007 0.000 0.254 79 I C 2.737 178.855 176.117 0.001 0.000 1.160 79 I CA 1.710 63.011 61.300 0.001 0.000 1.445 79 I CB -0.032 37.969 38.000 0.001 0.000 1.086 79 I HN 0.499 nan 8.210 nan 0.000 0.433 80 A N -0.750 122.070 122.820 0.001 0.000 1.940 80 A HA -0.225 4.091 4.320 -0.007 0.000 0.219 80 A C 2.318 179.902 177.584 0.001 0.000 1.176 80 A CA 2.426 54.464 52.037 0.001 0.000 0.631 80 A CB -1.316 17.684 19.000 0.000 0.000 0.814 80 A HN 0.460 nan 8.150 nan 0.000 0.446 81 T N -0.223 114.332 114.554 0.002 0.000 2.915 81 T HA -0.041 4.305 4.350 -0.007 0.000 0.269 81 T C 1.648 176.351 174.700 0.005 0.000 1.071 81 T CA 1.392 63.495 62.100 0.004 0.000 1.132 81 T CB -0.268 68.603 68.868 0.005 0.000 0.878 81 T HN 0.336 nan 8.240 nan 0.000 0.479 82 I N 1.360 121.932 120.570 0.004 0.000 2.286 82 I HA -0.087 4.079 4.170 -0.007 0.000 0.245 82 I C 2.653 178.772 176.117 0.004 0.000 1.104 82 I CA 1.196 62.499 61.300 0.005 0.000 1.397 82 I CB -0.672 37.331 38.000 0.004 0.000 1.072 82 I HN 0.156 nan 8.210 nan 0.000 0.417 83 T N 0.324 114.879 114.554 0.003 0.000 2.720 83 T HA -0.191 4.155 4.350 -0.007 0.000 0.268 83 T C 2.092 176.793 174.700 0.002 0.000 1.037 83 T CA 1.299 63.400 62.100 0.002 0.000 1.144 83 T CB -0.237 68.631 68.868 -0.000 0.000 0.864 83 T HN 0.265 nan 8.240 nan 0.000 0.444 84 R N 0.358 120.859 120.500 0.002 0.000 2.091 84 R HA -0.060 4.276 4.340 -0.007 0.000 0.238 84 R C 2.892 179.195 176.300 0.005 0.000 1.136 84 R CA 1.412 57.513 56.100 0.002 0.000 0.959 84 R CB -0.759 29.542 30.300 0.001 0.000 0.856 84 R HN 0.463 nan 8.270 nan 0.000 0.437 85 G N -0.155 108.650 108.800 0.008 0.000 2.421 85 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.216 85 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.216 85 G C 1.418 176.325 174.900 0.012 0.000 1.171 85 G CA 0.875 45.982 45.100 0.012 0.000 0.775 85 G HN 0.331 nan 8.290 nan 0.000 0.543 86 S N 0.791 116.496 115.700 0.008 0.000 2.353 86 S HA -0.175 4.291 4.470 -0.007 0.000 0.222 86 S C 2.373 176.977 174.600 0.007 0.000 1.035 86 S CA 1.820 60.025 58.200 0.008 0.000 1.025 86 S CB -0.386 62.817 63.200 0.005 0.000 0.902 86 S HN 0.378 nan 8.310 nan 0.000 0.440 87 N N 1.060 119.763 118.700 0.005 0.000 2.188 87 N HA 0.027 4.763 4.740 -0.007 0.000 0.184 87 N C 1.940 177.453 175.510 0.006 0.000 1.018 87 N CA 1.292 54.344 53.050 0.003 0.000 0.858 87 N CB -0.757 37.730 38.487 -0.001 0.000 0.989 87 N HN 0.363 nan 8.380 nan 0.000 0.426 88 S N 0.824 116.529 115.700 0.008 0.000 2.382 88 S HA -0.042 4.424 4.470 -0.007 0.000 0.228 88 S C 1.811 176.423 174.600 0.020 0.000 1.027 88 S CA 0.414 58.621 58.200 0.012 0.000 0.991 88 S CB -0.165 63.044 63.200 0.015 0.000 0.823 88 S HN 0.145 nan 8.310 nan 0.000 0.469 89 L N 1.869 123.104 121.223 0.021 0.000 2.141 89 L HA 0.035 4.371 4.340 -0.007 0.000 0.209 89 L C 1.984 178.868 176.870 0.023 0.000 1.094 89 L CA 1.641 56.497 54.840 0.027 0.000 0.763 89 L CB -0.594 41.479 42.059 0.024 0.000 0.908 89 L HN 0.166 nan 8.230 nan 0.000 0.437 90 K N -1.071 119.338 120.400 0.016 0.000 2.097 90 K HA -0.082 4.234 4.320 -0.007 0.000 0.206 90 K C 1.876 178.484 176.600 0.014 0.000 1.049 90 K CA 1.285 57.580 56.287 0.013 0.000 0.933 90 K CB -0.218 32.287 32.500 0.007 0.000 0.717 90 K HN 0.362 nan 8.250 nan 0.000 0.442 91 A N 1.131 123.959 122.820 0.013 0.000 2.169 91 A HA 0.229 4.544 4.320 -0.007 0.000 0.212 91 A C 0.950 178.546 177.584 0.020 0.000 1.153 91 A CA 0.255 52.300 52.037 0.013 0.000 0.756 91 A CB -0.096 18.908 19.000 0.007 0.000 0.813 91 A HN 0.266 nan 8.150 nan 0.000 0.471 92 A N 0.989 123.826 122.820 0.029 0.000 2.445 92 A HA 0.503 4.818 4.320 -0.007 0.000 0.242 92 A C -2.259 175.348 177.584 0.038 0.000 1.075 92 A CA -0.970 51.091 52.037 0.040 0.000 0.777 92 A CB -0.422 18.610 19.000 0.053 0.000 1.013 92 A HN 0.250 nan 8.150 nan 0.000 0.493 93 P HA 0.121 nan 4.420 nan 0.000 0.269 93 P C 1.073 178.398 177.300 0.043 0.000 1.215 93 P CA -0.428 62.692 63.100 0.034 0.000 0.780 93 P CB 0.492 32.209 31.700 0.029 0.000 0.898 94 V N 1.653 121.589 119.914 0.036 0.000 2.392 94 V HA -0.270 3.846 4.120 -0.007 0.000 0.249 94 V C 1.902 178.030 176.094 0.057 0.000 1.059 94 V CA 2.025 64.350 62.300 0.041 0.000 1.051 94 V CB -1.082 30.760 31.823 0.031 0.000 0.658 94 V HN 0.584 nan 8.190 nan 0.000 0.455 95 E N 0.041 120.272 120.200 0.050 0.000 2.058 95 E HA -0.241 4.104 4.350 -0.007 0.000 0.194 95 E C 1.915 178.580 176.600 0.109 0.000 0.997 95 E CA 1.311 57.747 56.400 0.059 0.000 0.801 95 E CB -0.633 29.078 29.700 0.019 0.000 0.746 95 E HN 0.455 nan 8.360 nan 0.000 0.450 96 L N 0.983 122.266 121.223 0.099 0.000 1.994 96 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 96 L C 2.077 179.082 176.870 0.224 0.000 1.071 96 L CA 1.842 56.784 54.840 0.170 0.000 0.745 96 L CB -0.261 41.870 42.059 0.120 0.000 0.892 96 L HN -0.026 nan 8.230 nan 0.000 0.431 97 R N -0.422 120.160 120.500 0.136 0.000 2.091 97 R HA -0.236 4.100 4.340 -0.007 0.000 0.238 97 R C 2.175 178.533 176.300 0.097 0.000 1.136 97 R CA 1.962 58.122 56.100 0.101 0.000 0.959 97 R CB -0.609 29.729 30.300 0.063 0.000 0.856 97 R HN 0.726 nan 8.270 nan 0.000 0.437 98 Q N -0.622 119.244 119.800 0.108 0.000 2.297 98 Q HA -0.174 4.162 4.340 -0.007 0.000 0.204 98 Q C 1.802 177.882 176.000 0.133 0.000 0.962 98 Q CA 1.179 57.038 55.803 0.094 0.000 0.879 98 Q CB -0.329 28.456 28.738 0.078 0.000 0.947 98 Q HN 0.502 nan 8.270 nan 0.000 0.462 99 W N 1.364 122.663 121.300 -0.001 0.000 2.494 99 W HA 0.145 4.800 4.660 -0.008 0.000 0.286 99 W C 1.436 177.953 176.519 -0.003 0.000 1.218 99 W CA 0.528 57.871 57.345 -0.004 0.000 1.313 99 W CB -0.051 29.406 29.460 -0.005 0.000 1.105 99 W HN 0.021 nan 8.180 nan 0.000 0.561 100 L N 0.927 122.133 121.223 -0.027 0.000 2.042 100 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 100 L C 2.185 178.897 176.870 -0.263 0.000 1.076 100 L CA 1.882 56.560 54.840 -0.270 0.000 0.749 100 L CB -0.869 41.182 42.059 -0.013 0.000 0.893 100 L HN 0.034 nan 8.230 nan 0.000 0.432 101 E N -0.421 119.703 120.200 -0.127 0.000 2.472 101 E HA -0.173 4.173 4.350 -0.007 0.000 0.200 101 E C 1.651 178.170 176.600 -0.135 0.000 1.046 101 E CA 0.580 56.919 56.400 -0.102 0.000 0.871 101 E CB 0.121 29.796 29.700 -0.042 0.000 0.806 101 E HN 0.610 nan 8.360 nan 0.000 0.533 102 E N -0.030 120.042 120.200 -0.213 0.000 2.134 102 E HA -0.079 4.267 4.350 -0.007 0.000 0.194 102 E C 2.409 178.843 176.600 -0.277 0.000 0.937 102 E CA 0.870 57.150 56.400 -0.201 0.000 0.874 102 E CB 0.048 29.642 29.700 -0.175 0.000 0.853 102 E HN 0.169 nan 8.360 nan 0.000 0.471 103 V N 0.121 119.733 119.914 -0.503 0.000 2.307 103 V HA -0.105 4.011 4.120 -0.007 0.000 0.245 103 V C 1.940 177.834 176.094 -0.333 0.000 1.045 103 V CA 1.402 63.421 62.300 -0.468 0.000 1.024 103 V CB -0.634 30.733 31.823 -0.759 0.000 0.651 103 V HN 0.165 nan 8.190 nan 0.000 0.449 104 L N -0.408 120.603 121.223 -0.354 0.000 2.675 104 L HA 0.282 4.617 4.340 -0.007 0.000 0.239 104 L C 1.040 177.826 176.870 -0.140 0.000 1.151 104 L CA 0.361 55.074 54.840 -0.212 0.000 0.905 104 L CB -0.178 41.768 42.059 -0.189 0.000 1.057 104 L HN 0.418 nan 8.230 nan 0.000 0.435 105 L N -1.664 119.476 121.223 -0.138 0.000 3.155 105 L HA 0.581 4.917 4.340 -0.007 0.000 0.223 105 L C -0.152 176.672 176.870 -0.077 0.000 1.680 105 L CA -0.355 54.430 54.840 -0.090 0.000 2.242 105 L CB 0.129 42.142 42.059 -0.077 0.000 2.134 105 L HN -0.242 nan 8.230 nan 0.000 0.660 106 K N 0.000 120.360 120.400 -0.066 0.000 2.780 106 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543