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 2gyr_1_C DATA FIRST_RESID 4 DATA SEQUENCE GcRLRSQLVP VRALGLGHRS DELVRFRFcS GScRRARSPH DLSLASLLGA DATA SEQUENCE GALRPPPGSR PVSQPCcRPT RYEAVSFMDV NSTWRTVDRL SATAcGc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.895 174.900 -0.009 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 5 c N 4.555 123.150 118.600 -0.009 0.000 2.677 5 c HA 0.641 5.211 4.570 0.000 0.000 0.398 5 c C 0.975 175.043 174.090 -0.038 0.000 1.378 5 c CA -0.229 56.091 56.329 -0.015 0.000 1.543 5 c CB -1.944 40.559 42.510 -0.011 0.000 2.356 5 c HN 0.821 nan 8.230 nan 0.000 0.609 6 R N 4.246 124.711 120.500 -0.059 0.000 2.781 6 R HA 0.700 5.040 4.340 0.000 0.000 0.269 6 R C -1.471 174.738 176.300 -0.152 0.000 1.025 6 R CA -1.180 54.866 56.100 -0.090 0.000 0.914 6 R CB 0.627 30.879 30.300 -0.080 0.000 1.236 6 R HN 0.405 nan 8.270 nan 0.000 0.465 7 L N 1.670 122.791 121.223 -0.171 0.000 2.416 7 L HA 0.345 4.685 4.340 0.000 0.000 0.272 7 L C -0.413 176.250 176.870 -0.344 0.000 1.161 7 L CA 0.517 55.209 54.840 -0.246 0.000 0.845 7 L CB 0.351 42.297 42.059 -0.187 0.000 1.119 7 L HN 0.584 nan 8.230 nan 0.000 0.464 8 R N 2.764 122.899 120.500 -0.609 0.000 2.888 8 R HA 0.851 5.191 4.340 0.000 0.000 0.264 8 R C -1.003 174.940 176.300 -0.594 0.000 1.045 8 R CA -0.583 55.079 56.100 -0.729 0.000 0.962 8 R CB 1.676 31.202 30.300 -1.290 0.000 1.210 8 R HN 0.766 nan 8.270 nan 0.000 0.479 9 S N -0.616 114.948 115.700 -0.227 0.000 2.627 9 S HA 0.492 4.962 4.470 0.000 0.000 0.268 9 S C -1.500 173.196 174.600 0.160 0.000 1.130 9 S CA -0.922 57.311 58.200 0.055 0.000 0.819 9 S CB 2.214 65.415 63.200 0.002 0.000 1.100 9 S HN 0.650 nan 8.310 nan 0.000 0.465 10 Q N 0.028 119.952 119.800 0.205 0.000 2.907 10 Q HA 0.509 4.849 4.340 0.000 0.000 0.310 10 Q C -1.828 174.263 176.000 0.152 0.000 0.861 10 Q CA -1.162 54.736 55.803 0.159 0.000 0.769 10 Q CB 0.857 29.697 28.738 0.169 0.000 1.465 10 Q HN 0.653 nan 8.270 nan 0.000 0.449 11 L N 1.700 122.985 121.223 0.102 0.000 2.289 11 L HA 0.779 5.120 4.340 0.000 0.000 0.285 11 L C -0.295 176.607 176.870 0.053 0.000 1.049 11 L CA -0.936 53.953 54.840 0.082 0.000 0.804 11 L CB 1.588 43.683 42.059 0.059 0.000 1.195 11 L HN 0.547 nan 8.230 nan 0.000 0.428 12 V N 1.411 121.344 119.914 0.030 0.000 3.007 12 V HA 0.689 4.809 4.120 0.000 0.000 0.311 12 V C -2.760 173.295 176.094 -0.066 0.000 1.120 12 V CA -2.589 59.691 62.300 -0.033 0.000 0.980 12 V CB 1.991 33.759 31.823 -0.092 0.000 1.033 12 V HN 0.458 nan 8.190 nan 0.000 0.429 13 P HA 0.184 nan 4.420 nan 0.000 0.268 13 P C 0.954 178.157 177.300 -0.161 0.000 1.205 13 P CA 0.314 63.356 63.100 -0.097 0.000 0.771 13 P CB 1.153 32.803 31.700 -0.083 0.000 0.858 14 V N 2.861 122.649 119.914 -0.209 0.000 2.667 14 V HA -0.161 3.959 4.120 0.000 0.000 0.252 14 V C 2.087 178.009 176.094 -0.285 0.000 1.065 14 V CA 1.618 63.706 62.300 -0.354 0.000 1.083 14 V CB -1.168 30.237 31.823 -0.697 0.000 0.692 14 V HN 0.351 nan 8.190 nan 0.000 0.468 15 R N 1.892 122.280 120.500 -0.187 0.000 2.249 15 R HA 0.100 4.440 4.340 0.000 0.000 0.230 15 R C 1.774 177.999 176.300 -0.125 0.000 1.121 15 R CA 1.863 57.889 56.100 -0.123 0.000 0.997 15 R CB -1.071 29.181 30.300 -0.080 0.000 0.867 15 R HN 0.606 nan 8.270 nan 0.000 0.465 16 A N -0.203 122.525 122.820 -0.154 0.000 2.195 16 A HA 0.215 4.535 4.320 0.000 0.000 0.210 16 A C 1.702 179.165 177.584 -0.201 0.000 1.165 16 A CA 0.049 51.991 52.037 -0.158 0.000 0.806 16 A CB -0.129 18.776 19.000 -0.159 0.000 0.847 16 A HN 0.334 nan 8.150 nan 0.000 0.482 17 L N -0.650 120.435 121.223 -0.230 0.000 2.622 17 L HA 0.061 4.401 4.340 0.000 0.000 0.233 17 L C 1.749 178.526 176.870 -0.154 0.000 1.156 17 L CA 0.617 55.307 54.840 -0.250 0.000 0.866 17 L CB -0.422 41.483 42.059 -0.257 0.000 0.980 17 L HN 0.545 nan 8.230 nan 0.000 0.448 18 G N 0.395 109.123 108.800 -0.120 0.000 2.203 18 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 18 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 18 G C 0.611 175.488 174.900 -0.040 0.000 1.012 18 G CA 0.210 45.265 45.100 -0.075 0.000 0.749 18 G HN 0.382 nan 8.290 nan 0.000 0.512 19 L N -0.071 121.141 121.223 -0.019 0.000 2.728 19 L HA 0.354 4.694 4.340 0.000 0.000 0.235 19 L C 2.023 178.948 176.870 0.092 0.000 1.197 19 L CA 0.391 55.273 54.840 0.070 0.000 0.992 19 L CB -0.367 41.771 42.059 0.131 0.000 1.263 19 L HN 0.778 nan 8.230 nan 0.000 0.484 20 G N -0.049 108.744 108.800 -0.012 0.000 2.203 20 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 20 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 20 G C 0.058 174.850 174.900 -0.181 0.000 1.012 20 G CA 0.459 45.506 45.100 -0.089 0.000 0.749 20 G HN 0.512 nan 8.290 nan 0.000 0.512 21 H N -0.824 118.208 119.070 -0.063 0.000 2.615 21 H HA 0.799 5.355 4.556 -0.000 0.000 0.346 21 H C 0.560 175.838 175.328 -0.083 0.000 1.200 21 H CA -0.526 55.491 56.048 -0.052 0.000 1.264 21 H CB 0.943 30.653 29.762 -0.088 0.000 1.699 21 H HN 0.351 nan 8.280 nan 0.000 0.567 22 R N 0.564 121.123 120.500 0.099 0.000 2.507 22 R HA 0.473 4.813 4.340 0.000 0.000 0.298 22 R C -1.311 175.023 176.300 0.058 0.000 1.087 22 R CA -0.600 55.518 56.100 0.031 0.000 0.917 22 R CB 1.771 32.084 30.300 0.021 0.000 1.173 22 R HN 0.407 nan 8.270 nan 0.000 0.472 23 S N 0.839 116.540 115.700 0.001 0.000 2.513 23 S HA 0.294 4.764 4.470 0.000 0.000 0.299 23 S C -0.493 174.124 174.600 0.029 0.000 1.087 23 S CA -0.803 57.421 58.200 0.040 0.000 1.012 23 S CB 1.074 64.278 63.200 0.008 0.000 1.044 23 S HN 0.555 nan 8.310 nan 0.000 0.485 24 D N 2.540 122.976 120.400 0.059 0.000 2.538 24 D HA 0.257 4.897 4.640 0.000 0.000 0.234 24 D C -0.063 176.269 176.300 0.053 0.000 1.191 24 D CA 0.321 54.349 54.000 0.046 0.000 0.828 24 D CB 0.106 40.936 40.800 0.051 0.000 0.981 24 D HN 0.579 nan 8.370 nan 0.000 0.490 25 E N 0.267 120.497 120.200 0.051 0.000 2.331 25 E HA 0.390 4.740 4.350 0.000 0.000 0.275 25 E C -1.186 175.430 176.600 0.027 0.000 0.895 25 E CA -0.679 55.757 56.400 0.060 0.000 0.753 25 E CB 1.858 31.627 29.700 0.115 0.000 1.216 25 E HN -0.025 nan 8.360 nan 0.000 0.434 26 L N 4.248 125.492 121.223 0.035 0.000 2.282 26 L HA 0.492 4.832 4.340 0.000 0.000 0.288 26 L C -0.269 176.630 176.870 0.048 0.000 1.033 26 L CA -0.866 53.988 54.840 0.024 0.000 0.807 26 L CB 1.402 43.478 42.059 0.028 0.000 1.209 26 L HN 0.379 nan 8.230 nan 0.000 0.423 27 V N 0.873 120.813 119.914 0.044 0.000 2.919 27 V HA 0.602 4.722 4.120 0.000 0.000 0.316 27 V C -0.063 176.102 176.094 0.119 0.000 1.077 27 V CA -1.157 61.194 62.300 0.086 0.000 0.977 27 V CB 1.943 33.818 31.823 0.087 0.000 1.039 27 V HN 0.632 nan 8.190 nan 0.000 0.441 28 R N 1.785 122.367 120.500 0.136 0.000 2.347 28 R HA 0.432 4.772 4.340 0.000 0.000 0.304 28 R C -1.529 174.911 176.300 0.235 0.000 1.072 28 R CA -0.091 56.100 56.100 0.152 0.000 0.980 28 R CB 0.655 31.017 30.300 0.103 0.000 0.986 28 R HN 0.839 nan 8.270 nan 0.000 0.448 29 F N 4.107 124.103 119.950 0.078 0.000 2.612 29 F HA 0.383 4.910 4.527 -0.000 0.000 0.332 29 F C -0.272 175.623 175.800 0.160 0.000 1.167 29 F CA -0.688 57.376 58.000 0.107 0.000 0.970 29 F CB 0.883 39.941 39.000 0.097 0.000 1.234 29 F HN 0.310 nan 8.300 nan 0.000 0.453 30 R N 5.595 125.948 120.500 -0.245 0.000 2.486 30 R HA 0.692 5.032 4.340 0.000 0.000 0.286 30 R C -1.307 174.825 176.300 -0.279 0.000 0.999 30 R CA -0.689 55.291 56.100 -0.200 0.000 0.993 30 R CB 1.644 31.832 30.300 -0.186 0.000 1.084 30 R HN 0.630 nan 8.270 nan 0.000 0.487 31 F N -1.799 118.044 119.950 -0.178 0.000 2.686 31 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 31 F C -1.346 174.421 175.800 -0.055 0.000 1.128 31 F CA -1.384 56.547 58.000 -0.114 0.000 0.946 31 F CB 0.841 39.867 39.000 0.044 0.000 1.336 31 F HN 0.305 nan 8.300 nan 0.000 0.457 32 c N 1.740 120.411 118.600 0.118 0.000 2.341 32 c HA 0.853 5.423 4.570 0.000 0.000 0.338 32 c C 0.006 174.212 174.090 0.193 0.000 1.257 32 c CA -0.268 56.069 56.329 0.013 0.000 1.883 32 c CB 0.472 42.977 42.510 -0.008 0.000 2.334 32 c HN 0.857 nan 8.230 nan 0.000 0.524 33 S N 1.119 116.867 115.700 0.080 0.000 2.570 33 S HA 0.887 5.357 4.470 0.000 0.000 0.270 33 S C -0.671 173.965 174.600 0.059 0.000 1.149 33 S CA 0.550 58.844 58.200 0.156 0.000 0.837 33 S CB 1.667 65.071 63.200 0.340 0.000 1.124 33 S HN 2.058 nan 8.310 nan 0.000 0.465 34 G N 1.127 109.966 108.800 0.064 0.000 2.340 34 G HA2 0.276 4.236 3.960 0.000 0.000 0.527 34 G HA3 0.276 4.236 3.960 0.000 0.000 0.527 34 G C -0.819 174.098 174.900 0.029 0.000 1.381 34 G CA -0.140 44.980 45.100 0.034 0.000 1.001 34 G HN 1.159 nan 8.290 nan 0.000 0.626 35 S N -1.508 114.204 115.700 0.021 0.000 2.562 35 S HA 0.530 5.000 4.470 0.000 0.000 0.275 35 S C 0.844 175.452 174.600 0.012 0.000 1.281 35 S CA 0.134 58.345 58.200 0.018 0.000 1.045 35 S CB 0.819 64.029 63.200 0.016 0.000 0.962 35 S HN 1.190 nan 8.310 nan 0.000 0.503 36 c N 4.621 123.229 118.600 0.014 0.000 3.336 36 c HA 0.291 4.861 4.570 0.000 0.000 0.291 36 c C 2.300 176.397 174.090 0.012 0.000 1.363 36 c CA -0.413 55.923 56.329 0.011 0.000 1.737 36 c CB -1.329 41.189 42.510 0.012 0.000 2.274 36 c HN 1.062 nan 8.230 nan 0.000 0.663 37 R N 1.751 122.259 120.500 0.013 0.000 2.244 37 R HA -0.154 4.186 4.340 0.000 0.000 0.252 37 R C 1.696 178.002 176.300 0.011 0.000 1.177 37 R CA 1.608 57.716 56.100 0.013 0.000 1.004 37 R CB -0.371 29.936 30.300 0.012 0.000 0.873 37 R HN 0.485 nan 8.270 nan 0.000 0.469 38 R N -0.183 120.322 120.500 0.009 0.000 2.307 38 R HA 0.067 4.407 4.340 0.000 0.000 0.199 38 R C 1.277 177.581 176.300 0.008 0.000 1.000 38 R CA 0.732 56.837 56.100 0.007 0.000 1.023 38 R CB 0.288 30.590 30.300 0.004 0.000 0.908 38 R HN 0.326 nan 8.270 nan 0.000 0.473 39 A N 0.926 123.752 122.820 0.010 0.000 2.345 39 A HA 0.119 4.439 4.320 0.000 0.000 0.225 39 A C 0.349 177.943 177.584 0.018 0.000 1.243 39 A CA -0.316 51.727 52.037 0.011 0.000 0.875 39 A CB 0.043 19.048 19.000 0.008 0.000 0.929 39 A HN 0.091 nan 8.150 nan 0.000 0.502 40 R N 1.393 121.905 120.500 0.021 0.000 2.585 40 R HA 0.191 4.531 4.340 0.000 0.000 0.275 40 R C 0.632 176.952 176.300 0.034 0.000 1.018 40 R CA 0.641 56.759 56.100 0.030 0.000 1.072 40 R CB 0.453 30.767 30.300 0.024 0.000 0.953 40 R HN 0.591 nan 8.270 nan 0.000 0.419 41 S N 3.201 118.932 115.700 0.052 0.000 2.719 41 S HA 0.328 4.798 4.470 0.000 0.000 0.285 41 S C -1.873 172.764 174.600 0.062 0.000 1.137 41 S CA -1.333 56.900 58.200 0.055 0.000 1.012 41 S CB 1.261 64.500 63.200 0.065 0.000 1.134 41 S HN 0.293 nan 8.310 nan 0.000 0.544 42 P HA -0.101 nan 4.420 nan 0.000 0.217 42 P C 1.465 178.806 177.300 0.068 0.000 1.151 42 P CA 1.133 64.264 63.100 0.052 0.000 0.828 42 P CB -0.237 31.491 31.700 0.047 0.000 0.788 43 H N 0.004 119.075 119.070 0.002 0.000 2.423 43 H HA -0.092 4.464 4.556 0.000 0.000 0.297 43 H C 1.056 176.386 175.328 0.003 0.000 1.075 43 H CA 1.440 57.490 56.048 0.003 0.000 1.342 43 H CB -0.345 29.419 29.762 0.003 0.000 1.395 43 H HN -0.008 nan 8.280 nan 0.000 0.530 44 D N 0.533 121.003 120.400 0.117 0.000 2.183 44 D HA -0.056 4.584 4.640 0.000 0.000 0.203 44 D C 2.567 178.851 176.300 -0.028 0.000 0.969 44 D CA 0.394 54.425 54.000 0.053 0.000 0.842 44 D CB 0.031 40.887 40.800 0.094 0.000 0.957 44 D HN 0.386 nan 8.370 nan 0.000 0.484 45 L N 0.023 121.235 121.223 -0.019 0.000 2.109 45 L HA -0.073 4.267 4.340 0.000 0.000 0.207 45 L C 2.409 179.248 176.870 -0.051 0.000 1.086 45 L CA 0.656 55.481 54.840 -0.024 0.000 0.760 45 L CB -0.138 41.916 42.059 -0.008 0.000 0.910 45 L HN -0.093 nan 8.230 nan 0.000 0.437 46 S N -0.135 115.515 115.700 -0.083 0.000 2.395 46 S HA -0.097 4.373 4.470 0.000 0.000 0.225 46 S C 1.786 176.309 174.600 -0.129 0.000 1.027 46 S CA 0.732 58.874 58.200 -0.097 0.000 0.965 46 S CB -0.127 63.014 63.200 -0.099 0.000 0.812 46 S HN 0.223 nan 8.310 nan 0.000 0.482 47 L N 2.237 123.333 121.223 -0.210 0.000 2.017 47 L HA -0.005 4.335 4.340 0.000 0.000 0.208 47 L C 2.300 179.114 176.870 -0.093 0.000 1.073 47 L CA 2.080 56.807 54.840 -0.188 0.000 0.745 47 L CB -1.148 40.758 42.059 -0.255 0.000 0.894 47 L HN 0.240 nan 8.230 nan 0.000 0.432 48 A N -1.619 121.159 122.820 -0.071 0.000 1.902 48 A HA -0.227 4.093 4.320 0.000 0.000 0.217 48 A C 2.536 180.100 177.584 -0.033 0.000 1.181 48 A CA 1.963 53.977 52.037 -0.038 0.000 0.623 48 A CB -1.156 17.829 19.000 -0.025 0.000 0.818 48 A HN 0.552 nan 8.150 nan 0.000 0.443 49 S N -0.558 115.120 115.700 -0.038 0.000 2.368 49 S HA -0.089 4.381 4.470 0.000 0.000 0.225 49 S C 1.946 176.529 174.600 -0.029 0.000 1.030 49 S CA 1.384 59.566 58.200 -0.029 0.000 0.999 49 S CB -0.489 62.693 63.200 -0.029 0.000 0.844 49 S HN 0.489 nan 8.310 nan 0.000 0.459 50 L N 0.854 122.054 121.223 -0.039 0.000 1.994 50 L HA -0.076 4.264 4.340 0.000 0.000 0.208 50 L C 2.469 179.324 176.870 -0.025 0.000 1.071 50 L CA 1.243 56.062 54.840 -0.034 0.000 0.745 50 L CB -0.590 41.443 42.059 -0.044 0.000 0.892 50 L HN 0.333 nan 8.230 nan 0.000 0.431 51 L N -0.385 120.822 121.223 -0.027 0.000 2.131 51 L HA -0.128 4.212 4.340 0.000 0.000 0.210 51 L C 2.525 179.387 176.870 -0.014 0.000 1.092 51 L CA 1.170 56.000 54.840 -0.018 0.000 0.759 51 L CB -0.949 41.100 42.059 -0.017 0.000 0.903 51 L HN 0.337 nan 8.230 nan 0.000 0.435 52 G N -0.847 107.944 108.800 -0.015 0.000 2.534 52 G HA2 -0.022 3.938 3.960 0.000 0.000 0.217 52 G HA3 -0.022 3.938 3.960 0.000 0.000 0.217 52 G C 1.309 176.203 174.900 -0.010 0.000 1.128 52 G CA 0.678 45.772 45.100 -0.011 0.000 0.784 52 G HN 0.454 nan 8.290 nan 0.000 0.542 53 A N -0.726 122.087 122.820 -0.011 0.000 2.469 53 A HA 0.538 4.858 4.320 0.000 0.000 0.245 53 A C 1.717 179.296 177.584 -0.008 0.000 1.221 53 A CA 1.000 53.031 52.037 -0.009 0.000 0.946 53 A CB -0.073 18.921 19.000 -0.010 0.000 1.049 53 A HN 1.407 nan 8.150 nan 0.000 0.529 54 G N -0.794 108.001 108.800 -0.009 0.000 2.249 54 G HA2 -0.097 3.863 3.960 0.000 0.000 0.273 54 G HA3 -0.097 3.863 3.960 0.000 0.000 0.273 54 G C 0.976 175.872 174.900 -0.007 0.000 1.036 54 G CA 0.670 45.766 45.100 -0.007 0.000 0.824 54 G HN 1.438 nan 8.290 nan 0.000 0.504 55 A N -1.154 121.660 122.820 -0.010 0.000 2.119 55 A HA 0.561 4.881 4.320 0.000 0.000 0.216 55 A C 1.231 178.810 177.584 -0.009 0.000 1.152 55 A CA 0.818 52.849 52.037 -0.010 0.000 0.708 55 A CB 0.159 19.152 19.000 -0.012 0.000 0.805 55 A HN 0.695 nan 8.150 nan 0.000 0.460 56 L N 1.016 122.234 121.223 -0.009 0.000 2.317 56 L HA 0.430 4.770 4.340 0.000 0.000 0.281 56 L C -0.184 176.684 176.870 -0.004 0.000 1.024 56 L CA -1.171 53.665 54.840 -0.007 0.000 0.810 56 L CB 1.215 43.268 42.059 -0.010 0.000 1.240 56 L HN 0.119 nan 8.230 nan 0.000 0.427 57 R N 2.426 122.925 120.500 -0.001 0.000 2.539 57 R HA 0.334 4.674 4.340 0.000 0.000 0.275 57 R C -2.297 174.003 176.300 0.001 0.000 1.077 57 R CA -2.674 53.426 56.100 0.000 0.000 1.097 57 R CB -0.394 29.907 30.300 0.001 0.000 1.018 57 R HN 0.250 nan 8.270 nan 0.000 0.483 58 P HA 0.141 nan 4.420 nan 0.000 0.270 58 P C -2.071 175.231 177.300 0.005 0.000 1.242 58 P CA -0.806 62.296 63.100 0.003 0.000 0.768 58 P CB 0.113 31.814 31.700 0.002 0.000 0.820 59 P HA 0.178 nan 4.420 nan 0.000 0.272 59 P C -2.387 174.917 177.300 0.007 0.000 1.223 59 P CA -1.438 61.667 63.100 0.008 0.000 0.784 59 P CB -0.376 31.331 31.700 0.011 0.000 0.923 60 P HA 0.132 nan 4.420 nan 0.000 0.262 60 P C 0.585 177.889 177.300 0.007 0.000 1.182 60 P CA 0.956 64.059 63.100 0.006 0.000 0.761 60 P CB -0.057 31.647 31.700 0.006 0.000 0.795 61 G N 2.543 111.346 108.800 0.006 0.000 2.500 61 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 61 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 61 G C -0.304 174.601 174.900 0.007 0.000 1.283 61 G CA -0.220 44.885 45.100 0.007 0.000 0.960 61 G HN 0.859 nan 8.290 nan 0.000 0.528 62 S N -0.226 115.479 115.700 0.009 0.000 2.573 62 S HA 0.475 4.945 4.470 0.000 0.000 0.277 62 S C 0.708 175.315 174.600 0.011 0.000 1.346 62 S CA 0.714 58.920 58.200 0.009 0.000 1.034 62 S CB 1.288 64.495 63.200 0.011 0.000 0.879 62 S HN 1.210 nan 8.310 nan 0.000 0.528 63 R N 2.127 122.633 120.500 0.010 0.000 2.756 63 R HA 0.263 4.603 4.340 0.000 0.000 0.264 63 R C -2.149 174.161 176.300 0.015 0.000 1.026 63 R CA -0.921 55.186 56.100 0.011 0.000 1.121 63 R CB -0.243 30.063 30.300 0.009 0.000 0.999 63 R HN 0.614 nan 8.270 nan 0.000 0.449 64 P HA 0.109 nan 4.420 nan 0.000 0.281 64 P C -1.048 176.267 177.300 0.026 0.000 1.249 64 P CA -0.497 62.618 63.100 0.025 0.000 0.810 64 P CB 1.201 32.918 31.700 0.028 0.000 1.008 65 V N -0.228 119.707 119.914 0.034 0.000 2.481 65 V HA 0.410 4.530 4.120 0.000 0.000 0.286 65 V C 0.754 176.873 176.094 0.043 0.000 1.042 65 V CA -0.190 62.130 62.300 0.033 0.000 0.928 65 V CB 0.964 32.806 31.823 0.033 0.000 0.986 65 V HN 0.612 nan 8.190 nan 0.000 0.462 66 S N 3.231 118.949 115.700 0.031 0.000 2.602 66 S HA 0.462 4.932 4.470 0.000 0.000 0.246 66 S C 0.127 174.752 174.600 0.041 0.000 1.009 66 S CA -0.147 58.073 58.200 0.032 0.000 1.052 66 S CB -0.906 62.296 63.200 0.005 0.000 0.778 66 S HN 1.255 nan 8.310 nan 0.000 0.455 67 Q N -1.756 118.071 119.800 0.046 0.000 2.776 67 Q HA 0.559 4.899 4.340 0.000 0.000 0.289 67 Q C -3.540 172.482 176.000 0.037 0.000 0.912 67 Q CA -1.941 53.886 55.803 0.040 0.000 0.789 67 Q CB -0.346 28.409 28.738 0.028 0.000 1.498 67 Q HN 0.040 nan 8.270 nan 0.000 0.408 68 P HA 0.193 nan 4.420 nan 0.000 0.270 68 P C -0.879 176.435 177.300 0.023 0.000 1.223 68 P CA -0.263 62.851 63.100 0.023 0.000 0.785 68 P CB 0.515 32.224 31.700 0.016 0.000 0.923 69 C N 1.216 120.530 119.300 0.023 0.000 2.355 69 C HA 0.293 4.753 4.460 0.000 0.000 0.332 69 C C 0.755 175.759 174.990 0.024 0.000 1.255 69 C CA -0.488 58.547 59.018 0.027 0.000 1.792 69 C CB 0.698 28.457 27.740 0.032 0.000 2.300 69 C HN 0.659 nan 8.230 nan 0.000 0.515 70 c N 6.094 124.711 118.600 0.028 0.000 2.619 70 c HA 0.380 4.950 4.570 0.000 0.000 0.389 70 c C 0.198 174.306 174.090 0.030 0.000 1.314 70 c CA 0.297 56.639 56.329 0.022 0.000 1.678 70 c CB -1.692 40.836 42.510 0.030 0.000 2.398 70 c HN 0.796 nan 8.230 nan 0.000 0.582 71 R N 6.291 126.797 120.500 0.010 0.000 2.725 71 R HA 0.571 4.911 4.340 0.000 0.000 0.277 71 R C -2.733 173.542 176.300 -0.042 0.000 0.987 71 R CA -2.051 54.057 56.100 0.013 0.000 0.901 71 R CB 1.789 32.104 30.300 0.026 0.000 1.207 71 R HN 0.498 nan 8.270 nan 0.000 0.463 72 P HA 0.025 nan 4.420 nan 0.000 0.271 72 P C 0.388 177.513 177.300 -0.293 0.000 1.216 72 P CA 0.181 63.127 63.100 -0.257 0.000 0.776 72 P CB 0.824 32.294 31.700 -0.383 0.000 0.881 73 T N 0.235 114.599 114.554 -0.316 0.000 2.978 73 T HA 0.198 4.548 4.350 0.000 0.000 0.248 73 T C 0.806 175.351 174.700 -0.258 0.000 1.018 73 T CA 0.040 62.016 62.100 -0.207 0.000 1.026 73 T CB 0.425 69.221 68.868 -0.120 0.000 1.032 73 T HN 0.328 nan 8.240 nan 0.000 0.485 74 R N -0.451 119.807 120.500 -0.403 0.000 2.807 74 R HA 0.675 5.015 4.340 0.000 0.000 0.276 74 R C -1.927 174.100 176.300 -0.455 0.000 0.979 74 R CA -0.808 55.120 56.100 -0.286 0.000 0.928 74 R CB 1.690 31.901 30.300 -0.147 0.000 1.191 74 R HN 0.247 nan 8.270 nan 0.000 0.471 75 Y N -0.134 120.153 120.300 -0.022 0.000 2.615 75 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 75 Y C -0.623 175.267 175.900 -0.017 0.000 1.089 75 Y CA -0.787 57.297 58.100 -0.027 0.000 1.049 75 Y CB 2.260 40.711 38.460 -0.015 0.000 1.296 75 Y HN 0.609 nan 8.280 nan 0.000 0.470 76 E N 0.703 121.009 120.200 0.175 0.000 2.392 76 E HA 0.816 5.166 4.350 0.000 0.000 0.279 76 E C -1.528 175.124 176.600 0.088 0.000 0.964 76 E CA -1.249 55.210 56.400 0.099 0.000 0.777 76 E CB 1.900 31.637 29.700 0.062 0.000 1.249 76 E HN 0.748 nan 8.360 nan 0.000 0.449 77 A N 1.393 124.259 122.820 0.078 0.000 2.387 77 A HA 0.455 4.775 4.320 0.000 0.000 0.251 77 A C -0.246 177.391 177.584 0.089 0.000 1.113 77 A CA -0.268 51.812 52.037 0.073 0.000 0.794 77 A CB 0.505 19.546 19.000 0.067 0.000 1.069 77 A HN 0.402 nan 8.150 nan 0.000 0.506 78 V N 0.862 120.830 119.914 0.089 0.000 2.525 78 V HA 0.456 4.576 4.120 0.000 0.000 0.299 78 V C -0.125 176.026 176.094 0.095 0.000 1.034 78 V CA -0.372 62.004 62.300 0.126 0.000 0.863 78 V CB 1.713 33.639 31.823 0.172 0.000 0.999 78 V HN 0.933 nan 8.190 nan 0.000 0.423 79 S N 4.897 120.653 115.700 0.092 0.000 2.638 79 S HA 0.986 5.456 4.470 0.000 0.000 0.298 79 S C -0.759 173.884 174.600 0.072 0.000 1.111 79 S CA -0.549 57.589 58.200 -0.104 0.000 1.027 79 S CB 1.725 64.977 63.200 0.086 0.000 1.064 79 S HN 0.825 nan 8.310 nan 0.000 0.525 80 F N -1.372 118.378 119.950 -0.334 0.000 2.765 80 F HA 0.503 5.030 4.527 0.000 0.000 0.313 80 F C -1.679 174.023 175.800 -0.164 0.000 1.136 80 F CA -1.317 56.582 58.000 -0.167 0.000 0.952 80 F CB 0.670 39.578 39.000 -0.153 0.000 1.268 80 F HN 0.235 nan 8.300 nan 0.000 0.441 81 M N 3.371 123.038 119.600 0.112 0.000 2.120 81 M HA 0.243 4.723 4.480 0.000 0.000 0.354 81 M C -0.399 176.013 176.300 0.187 0.000 1.287 81 M CA -0.280 55.065 55.300 0.074 0.000 1.103 81 M CB 0.441 33.114 32.600 0.121 0.000 1.623 81 M HN 0.835 nan 8.290 nan 0.000 0.471 82 D N 2.365 122.828 120.400 0.105 0.000 2.414 82 D HA 0.192 4.832 4.640 0.000 0.000 0.259 82 D C 1.292 177.689 176.300 0.161 0.000 1.269 82 D CA -0.620 53.522 54.000 0.237 0.000 1.028 82 D CB 0.284 41.211 40.800 0.212 0.000 1.093 82 D HN 0.377 nan 8.370 nan 0.000 0.545 83 V N -1.832 118.171 119.914 0.149 0.000 2.332 83 V HA -0.240 3.880 4.120 0.000 0.000 0.248 83 V C 1.667 177.805 176.094 0.072 0.000 1.055 83 V CA 2.139 64.495 62.300 0.093 0.000 1.038 83 V CB -1.439 30.427 31.823 0.072 0.000 0.651 83 V HN 0.688 nan 8.190 nan 0.000 0.450 84 N N 1.507 120.250 118.700 0.072 0.000 2.501 84 N HA -0.073 4.667 4.740 0.000 0.000 0.195 84 N C 0.834 176.378 175.510 0.056 0.000 1.213 84 N CA 0.777 53.860 53.050 0.055 0.000 0.864 84 N CB -0.708 37.808 38.487 0.049 0.000 0.999 84 N HN 0.966 nan 8.380 nan 0.000 0.454 85 S N -2.741 113.000 115.700 0.068 0.000 3.549 85 S HA -0.219 4.251 4.470 0.000 0.000 0.366 85 S C -0.280 174.360 174.600 0.067 0.000 1.012 85 S CA 1.008 59.250 58.200 0.070 0.000 1.141 85 S CB -3.015 60.222 63.200 0.062 0.000 0.910 85 S HN 0.332 nan 8.310 nan 0.000 0.471 86 T N 1.158 115.744 114.554 0.054 0.000 2.867 86 T HA 0.502 4.852 4.350 0.000 0.000 0.282 86 T C -0.019 174.700 174.700 0.032 0.000 1.000 86 T CA -0.471 61.665 62.100 0.059 0.000 1.042 86 T CB 0.702 69.595 68.868 0.042 0.000 0.973 86 T HN 0.558 nan 8.240 nan 0.000 0.465 87 W N 3.056 124.289 121.300 -0.111 0.000 2.123 87 W HA 0.421 5.081 4.660 0.000 0.000 0.351 87 W C 0.339 176.688 176.519 -0.284 0.000 1.292 87 W CA 0.085 57.322 57.345 -0.180 0.000 1.263 87 W CB 0.370 29.760 29.460 -0.117 0.000 1.165 87 W HN 0.649 nan 8.180 nan 0.000 0.590 88 R N 1.389 121.022 120.500 -1.446 0.000 2.756 88 R HA 0.547 4.887 4.340 0.000 0.000 0.273 88 R C -1.317 173.894 176.300 -1.815 0.000 1.030 88 R CA -0.942 54.301 56.100 -1.428 0.000 0.887 88 R CB 1.971 31.524 30.300 -1.245 0.000 1.274 88 R HN 0.400 nan 8.270 nan 0.000 0.461 89 T N -0.109 113.807 114.554 -1.063 0.000 3.087 89 T HA 0.481 4.831 4.350 0.000 0.000 0.351 89 T C -1.921 172.625 174.700 -0.257 0.000 1.520 89 T CA -0.540 61.185 62.100 -0.626 0.000 1.111 89 T CB 1.406 69.941 68.868 -0.556 0.000 1.353 89 T HN 0.200 nan 8.240 nan 0.000 0.481 90 V N 4.366 124.229 119.914 -0.084 0.000 2.588 90 V HA 0.490 4.610 4.120 0.000 0.000 0.304 90 V C -0.309 175.790 176.094 0.007 0.000 1.042 90 V CA -0.987 61.307 62.300 -0.010 0.000 0.877 90 V CB 1.970 33.822 31.823 0.048 0.000 0.996 90 V HN 0.917 nan 8.190 nan 0.000 0.425 91 D N 3.483 123.883 120.400 0.001 0.000 2.372 91 D HA 0.262 4.902 4.640 0.000 0.000 0.243 91 D C 0.584 176.872 176.300 -0.020 0.000 1.121 91 D CA -0.212 53.789 54.000 0.002 0.000 0.898 91 D CB 0.633 41.431 40.800 -0.002 0.000 1.202 91 D HN 0.489 nan 8.370 nan 0.000 0.428 92 R N 0.859 121.351 120.500 -0.013 0.000 3.301 92 R HA -0.202 4.138 4.340 0.000 0.000 0.249 92 R C 0.758 176.997 176.300 -0.101 0.000 0.964 92 R CA 0.091 56.146 56.100 -0.074 0.000 0.653 92 R CB -1.714 28.425 30.300 -0.269 0.000 1.043 92 R HN 0.494 nan 8.270 nan 0.000 0.454 93 L N -1.699 119.546 121.223 0.037 0.000 2.477 93 L HA 0.118 4.458 4.340 0.000 0.000 0.220 93 L C 0.950 177.888 176.870 0.114 0.000 1.106 93 L CA 0.360 55.277 54.840 0.129 0.000 0.851 93 L CB 0.442 42.629 42.059 0.213 0.000 0.994 93 L HN 0.151 nan 8.230 nan 0.000 0.462 94 S N 0.018 115.730 115.700 0.020 0.000 2.473 94 S HA 0.709 5.179 4.470 0.000 0.000 0.307 94 S C -0.173 174.414 174.600 -0.021 0.000 1.094 94 S CA -0.762 57.304 58.200 -0.223 0.000 1.070 94 S CB 1.480 64.579 63.200 -0.168 0.000 1.019 94 S HN 0.151 nan 8.310 nan 0.000 0.480 95 A N 2.548 125.282 122.820 -0.145 0.000 2.371 95 A HA 0.519 4.839 4.320 0.000 0.000 0.257 95 A C 1.170 178.646 177.584 -0.180 0.000 1.089 95 A CA 0.217 52.142 52.037 -0.187 0.000 0.794 95 A CB 0.120 18.983 19.000 -0.228 0.000 1.029 95 A HN 1.059 nan 8.150 nan 0.000 0.488 96 T N -2.060 112.377 114.554 -0.195 0.000 3.043 96 T HA 0.595 4.945 4.350 0.000 0.000 0.272 96 T C 0.098 174.713 174.700 -0.141 0.000 0.990 96 T CA 0.680 62.701 62.100 -0.132 0.000 0.897 96 T CB -0.196 68.627 68.868 -0.075 0.000 1.111 96 T HN 2.007 nan 8.240 nan 0.000 0.529 97 A N -0.165 122.542 122.820 -0.188 0.000 2.594 97 A HA 0.664 4.984 4.320 0.000 0.000 0.296 97 A C -0.864 176.614 177.584 -0.177 0.000 1.061 97 A CA -0.865 51.077 52.037 -0.157 0.000 0.689 97 A CB 0.807 19.730 19.000 -0.128 0.000 1.280 97 A HN 0.423 nan 8.150 nan 0.000 0.406 98 c N -0.117 118.404 118.600 -0.132 0.000 2.630 98 c HA 1.062 5.632 4.570 0.000 0.000 0.346 98 c C 0.712 174.754 174.090 -0.081 0.000 1.245 98 c CA 0.109 56.371 56.329 -0.112 0.000 1.804 98 c CB 1.650 44.102 42.510 -0.097 0.000 2.279 98 c HN 1.725 nan 8.230 nan 0.000 0.498 99 G N -0.214 108.549 108.800 -0.061 0.000 2.702 99 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 99 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 99 G C -1.115 173.771 174.900 -0.024 0.000 1.463 99 G CA -0.270 44.805 45.100 -0.042 0.000 0.890 99 G HN 0.878 nan 8.290 nan 0.000 0.534 100 c N 0.000 118.590 118.600 -0.016 0.000 2.653 100 c HA 0.000 4.570 4.570 0.000 0.000 0.325 100 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 100 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568