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_F 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 0.001 0.000 0.244 4 G C 0.000 174.897 174.900 -0.005 0.000 0.946 4 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 5 c N 2.220 120.815 118.600 -0.007 0.000 2.256 5 c HA 0.864 5.434 4.570 0.001 0.000 0.333 5 c C 0.635 174.708 174.090 -0.028 0.000 1.183 5 c CA -0.578 55.745 56.329 -0.011 0.000 1.692 5 c CB -1.772 40.735 42.510 -0.005 0.000 2.274 5 c HN 0.886 nan 8.230 nan 0.000 0.509 6 R N 4.182 124.655 120.500 -0.045 0.000 2.846 6 R HA 0.696 5.036 4.340 0.001 0.000 0.263 6 R C -1.614 174.620 176.300 -0.110 0.000 1.080 6 R CA -1.053 55.005 56.100 -0.070 0.000 0.961 6 R CB 0.901 31.161 30.300 -0.067 0.000 1.231 6 R HN 0.472 nan 8.270 nan 0.000 0.465 7 L N 1.540 122.683 121.223 -0.133 0.000 2.349 7 L HA 0.379 4.719 4.340 0.001 0.000 0.275 7 L C -0.596 176.110 176.870 -0.272 0.000 1.115 7 L CA -0.104 54.621 54.840 -0.191 0.000 0.820 7 L CB 0.655 42.617 42.059 -0.162 0.000 1.135 7 L HN 0.463 nan 8.230 nan 0.000 0.445 8 R N 3.095 123.308 120.500 -0.478 0.000 2.460 8 R HA 0.493 4.833 4.340 0.001 0.000 0.303 8 R C -0.836 175.159 176.300 -0.510 0.000 0.968 8 R CA -0.540 55.173 56.100 -0.644 0.000 0.889 8 R CB 1.479 30.971 30.300 -1.346 0.000 1.123 8 R HN 0.655 nan 8.270 nan 0.000 0.455 9 S N 1.780 117.320 115.700 -0.267 0.000 2.519 9 S HA 0.514 4.984 4.470 0.001 0.000 0.309 9 S C -1.006 173.597 174.600 0.005 0.000 1.100 9 S CA -0.453 57.687 58.200 -0.101 0.000 1.059 9 S CB 1.022 64.179 63.200 -0.071 0.000 1.008 9 S HN 0.503 nan 8.310 nan 0.000 0.478 10 Q N 2.368 122.237 119.800 0.115 0.000 2.534 10 Q HA 0.511 4.852 4.340 0.001 0.000 0.290 10 Q C -1.609 174.487 176.000 0.161 0.000 0.991 10 Q CA -0.757 55.137 55.803 0.151 0.000 0.783 10 Q CB 1.985 30.861 28.738 0.229 0.000 1.470 10 Q HN 0.599 nan 8.270 nan 0.000 0.406 11 L N 1.976 123.268 121.223 0.115 0.000 2.282 11 L HA 0.712 5.052 4.340 0.001 0.000 0.288 11 L C -0.627 176.290 176.870 0.077 0.000 1.033 11 L CA -0.767 54.131 54.840 0.096 0.000 0.807 11 L CB 1.356 43.455 42.059 0.066 0.000 1.209 11 L HN 0.434 nan 8.230 nan 0.000 0.423 12 V N 1.622 121.575 119.914 0.065 0.000 3.049 12 V HA 0.682 4.802 4.120 0.001 0.000 0.309 12 V C -2.815 173.265 176.094 -0.023 0.000 1.148 12 V CA -2.606 59.696 62.300 0.004 0.000 0.990 12 V CB 1.983 33.776 31.823 -0.050 0.000 1.039 12 V HN 0.437 nan 8.190 nan 0.000 0.430 13 P HA 0.218 nan 4.420 nan 0.000 0.271 13 P C 0.880 178.110 177.300 -0.117 0.000 1.216 13 P CA 0.130 63.190 63.100 -0.067 0.000 0.776 13 P CB 1.240 32.903 31.700 -0.063 0.000 0.881 14 V N 2.788 122.606 119.914 -0.160 0.000 3.141 14 V HA -0.082 4.038 4.120 0.001 0.000 0.265 14 V C 1.873 177.830 176.094 -0.227 0.000 1.126 14 V CA 1.203 63.331 62.300 -0.286 0.000 1.141 14 V CB -1.040 30.421 31.823 -0.603 0.000 0.743 14 V HN 0.418 nan 8.190 nan 0.000 0.492 15 R N 0.255 120.668 120.500 -0.146 0.000 2.115 15 R HA 0.120 4.461 4.340 0.001 0.000 0.226 15 R C 2.227 178.463 176.300 -0.106 0.000 1.100 15 R CA 1.329 57.368 56.100 -0.101 0.000 0.980 15 R CB -0.377 29.881 30.300 -0.069 0.000 0.875 15 R HN 0.618 nan 8.270 nan 0.000 0.445 16 A N 0.403 123.149 122.820 -0.123 0.000 2.119 16 A HA 0.009 4.330 4.320 0.001 0.000 0.216 16 A C 1.815 179.298 177.584 -0.168 0.000 1.152 16 A CA 0.493 52.448 52.037 -0.136 0.000 0.708 16 A CB -0.173 18.740 19.000 -0.144 0.000 0.805 16 A HN 0.265 nan 8.150 nan 0.000 0.460 17 L N -0.217 120.900 121.223 -0.177 0.000 2.633 17 L HA 0.056 4.396 4.340 0.001 0.000 0.235 17 L C 1.432 178.232 176.870 -0.116 0.000 1.163 17 L CA 0.320 55.056 54.840 -0.174 0.000 0.859 17 L CB -0.818 41.151 42.059 -0.151 0.000 0.973 17 L HN 0.519 nan 8.230 nan 0.000 0.451 18 G N 1.026 109.761 108.800 -0.108 0.000 2.290 18 G HA2 -0.264 3.696 3.960 0.001 0.000 0.270 18 G HA3 -0.264 3.696 3.960 0.001 0.000 0.270 18 G C 0.201 175.057 174.900 -0.073 0.000 0.891 18 G CA 0.224 45.272 45.100 -0.086 0.000 1.321 18 G HN 0.391 nan 8.290 nan 0.000 0.425 19 L N -0.190 120.980 121.223 -0.089 0.000 3.360 19 L HA 0.492 4.833 4.340 0.001 0.000 0.303 19 L C 1.907 178.615 176.870 -0.271 0.000 1.218 19 L CA 0.855 55.640 54.840 -0.091 0.000 1.059 19 L CB 0.581 42.655 42.059 0.025 0.000 1.468 19 L HN 1.139 nan 8.230 nan 0.000 0.614 20 G N -0.897 107.738 108.800 -0.276 0.000 2.561 20 G HA2 -0.214 3.746 3.960 0.001 0.000 0.203 20 G HA3 -0.214 3.746 3.960 0.001 0.000 0.203 20 G C -0.013 174.689 174.900 -0.331 0.000 1.101 20 G CA 0.012 44.893 45.100 -0.366 0.000 0.711 20 G HN 0.418 nan 8.290 nan 0.000 0.511 21 H N 1.298 120.348 119.070 -0.034 0.000 2.544 21 H HA 0.839 5.395 4.556 0.000 0.000 0.342 21 H C 0.626 175.907 175.328 -0.079 0.000 1.185 21 H CA -0.412 55.619 56.048 -0.028 0.000 1.264 21 H CB 0.555 30.338 29.762 0.036 0.000 1.607 21 H HN 0.816 nan 8.280 nan 0.000 0.550 22 R N 0.135 120.694 120.500 0.098 0.000 2.674 22 R HA 0.813 5.153 4.340 0.001 0.000 0.266 22 R C -0.772 175.532 176.300 0.007 0.000 1.016 22 R CA -1.063 55.048 56.100 0.018 0.000 1.062 22 R CB 1.445 31.753 30.300 0.013 0.000 1.142 22 R HN 0.581 nan 8.270 nan 0.000 0.517 23 S N -0.256 115.429 115.700 -0.025 0.000 2.558 23 S HA 0.108 4.579 4.470 0.001 0.000 0.277 23 S C -1.624 172.967 174.600 -0.014 0.000 1.143 23 S CA -0.763 57.425 58.200 -0.020 0.000 0.865 23 S CB 1.409 64.572 63.200 -0.061 0.000 1.102 23 S HN 0.816 nan 8.310 nan 0.000 0.454 24 D N 1.880 122.284 120.400 0.007 0.000 2.706 24 D HA 0.249 4.889 4.640 0.001 0.000 0.236 24 D C 0.044 176.356 176.300 0.019 0.000 1.231 24 D CA -0.112 53.895 54.000 0.011 0.000 0.828 24 D CB 0.090 40.900 40.800 0.017 0.000 1.015 24 D HN 0.519 nan 8.370 nan 0.000 0.484 25 E N 0.510 120.719 120.200 0.014 0.000 2.218 25 E HA 0.345 4.695 4.350 0.001 0.000 0.263 25 E C -1.009 175.603 176.600 0.020 0.000 0.879 25 E CA -0.744 55.676 56.400 0.033 0.000 0.762 25 E CB 1.377 31.120 29.700 0.071 0.000 1.166 25 E HN 0.124 nan 8.360 nan 0.000 0.415 26 L N 5.253 126.496 121.223 0.033 0.000 2.290 26 L HA 0.393 4.733 4.340 0.001 0.000 0.284 26 L C -0.043 176.864 176.870 0.062 0.000 1.078 26 L CA -0.694 54.167 54.840 0.035 0.000 0.815 26 L CB 1.035 43.116 42.059 0.036 0.000 1.162 26 L HN 0.419 nan 8.230 nan 0.000 0.435 27 V N 1.371 121.328 119.914 0.071 0.000 3.019 27 V HA 0.633 4.754 4.120 0.001 0.000 0.317 27 V C -0.129 176.045 176.094 0.134 0.000 1.094 27 V CA -1.248 61.119 62.300 0.111 0.000 1.000 27 V CB 1.924 33.826 31.823 0.133 0.000 1.060 27 V HN 0.596 nan 8.190 nan 0.000 0.443 28 R N 1.609 122.194 120.500 0.142 0.000 2.390 28 R HA 0.519 4.859 4.340 0.001 0.000 0.291 28 R C -1.189 175.248 176.300 0.228 0.000 1.070 28 R CA -0.191 56.000 56.100 0.151 0.000 1.014 28 R CB 0.764 31.122 30.300 0.097 0.000 1.007 28 R HN 0.891 nan 8.270 nan 0.000 0.466 29 F N 2.255 122.255 119.950 0.084 0.000 2.617 29 F HA 0.394 4.921 4.527 0.000 0.000 0.325 29 F C -0.583 175.308 175.800 0.151 0.000 1.179 29 F CA -0.789 57.282 58.000 0.118 0.000 0.965 29 F CB 1.269 40.344 39.000 0.124 0.000 1.232 29 F HN 0.326 nan 8.300 nan 0.000 0.461 30 R N 5.976 126.292 120.500 -0.306 0.000 2.460 30 R HA 0.696 5.037 4.340 0.001 0.000 0.303 30 R C -1.310 174.821 176.300 -0.282 0.000 0.968 30 R CA -0.632 55.328 56.100 -0.233 0.000 0.889 30 R CB 1.513 31.687 30.300 -0.210 0.000 1.123 30 R HN 0.601 nan 8.270 nan 0.000 0.455 31 F N -1.464 118.394 119.950 -0.153 0.000 2.692 31 F HA 0.678 5.205 4.527 0.000 0.000 0.320 31 F C -1.120 174.649 175.800 -0.052 0.000 1.123 31 F CA -1.506 56.439 58.000 -0.091 0.000 0.961 31 F CB 0.871 39.947 39.000 0.127 0.000 1.383 31 F HN 0.283 nan 8.300 nan 0.000 0.483 32 c N 1.982 120.697 118.600 0.191 0.000 2.319 32 c HA 0.860 5.431 4.570 0.001 0.000 0.335 32 c C 0.074 174.284 174.090 0.201 0.000 1.274 32 c CA -0.081 56.292 56.329 0.074 0.000 1.806 32 c CB 0.202 42.725 42.510 0.021 0.000 2.329 32 c HN 0.972 nan 8.230 nan 0.000 0.524 33 S N 1.907 117.667 115.700 0.099 0.000 2.656 33 S HA 0.957 5.428 4.470 0.001 0.000 0.273 33 S C -0.592 174.041 174.600 0.054 0.000 1.168 33 S CA 0.233 58.513 58.200 0.134 0.000 0.817 33 S CB 1.433 64.775 63.200 0.236 0.000 1.146 33 S HN 2.509 nan 8.310 nan 0.000 0.475 34 G N 0.665 109.499 108.800 0.056 0.000 2.497 34 G HA2 0.345 4.305 3.960 0.001 0.000 0.686 34 G HA3 0.345 4.305 3.960 0.001 0.000 0.686 34 G C -0.296 174.620 174.900 0.027 0.000 1.288 34 G CA -0.223 44.895 45.100 0.030 0.000 0.899 34 G HN 2.081 nan 8.290 nan 0.000 0.608 35 S N -1.815 113.897 115.700 0.019 0.000 2.614 35 S HA 0.605 5.075 4.470 0.001 0.000 0.265 35 S C 0.747 175.355 174.600 0.014 0.000 1.303 35 S CA 0.294 58.505 58.200 0.017 0.000 1.000 35 S CB 1.829 65.037 63.200 0.014 0.000 0.935 35 S HN 1.589 nan 8.310 nan 0.000 0.551 36 c N 1.105 119.714 118.600 0.015 0.000 3.772 36 c HA 0.337 4.907 4.570 0.001 0.000 0.293 36 c C 2.081 176.179 174.090 0.014 0.000 1.659 36 c CA -0.362 55.975 56.329 0.013 0.000 1.810 36 c CB -1.154 41.365 42.510 0.015 0.000 3.059 36 c HN 1.099 nan 8.230 nan 0.000 0.617 37 R N 1.421 121.930 120.500 0.014 0.000 2.388 37 R HA -0.130 4.210 4.340 0.001 0.000 0.233 37 R C 1.569 177.876 176.300 0.012 0.000 1.156 37 R CA 1.365 57.474 56.100 0.014 0.000 1.036 37 R CB -0.445 29.862 30.300 0.012 0.000 0.847 37 R HN 0.543 nan 8.270 nan 0.000 0.483 38 R N 0.384 120.891 120.500 0.010 0.000 2.127 38 R HA 0.111 4.452 4.340 0.001 0.000 0.217 38 R C 1.673 177.979 176.300 0.011 0.000 1.074 38 R CA 0.955 57.060 56.100 0.009 0.000 0.991 38 R CB 0.110 30.414 30.300 0.006 0.000 0.895 38 R HN 0.286 nan 8.270 nan 0.000 0.450 39 A N 1.589 124.416 122.820 0.012 0.000 2.327 39 A HA 0.086 4.406 4.320 0.001 0.000 0.228 39 A C 0.144 177.741 177.584 0.020 0.000 1.275 39 A CA -0.266 51.779 52.037 0.014 0.000 0.875 39 A CB -0.160 18.847 19.000 0.011 0.000 0.925 39 A HN 0.087 nan 8.150 nan 0.000 0.493 40 R N 1.929 122.443 120.500 0.022 0.000 2.483 40 R HA 0.075 4.416 4.340 0.001 0.000 0.329 40 R C 0.504 176.826 176.300 0.037 0.000 0.961 40 R CA 0.534 56.653 56.100 0.031 0.000 1.041 40 R CB 0.192 30.508 30.300 0.025 0.000 0.930 40 R HN 0.640 nan 8.270 nan 0.000 0.413 41 S N 3.507 119.239 115.700 0.054 0.000 2.596 41 S HA 0.124 4.594 4.470 0.001 0.000 0.260 41 S C -1.686 172.956 174.600 0.070 0.000 1.336 41 S CA -1.244 56.993 58.200 0.062 0.000 0.993 41 S CB 0.911 64.157 63.200 0.077 0.000 0.923 41 S HN 0.304 nan 8.310 nan 0.000 0.567 42 P HA -0.114 nan 4.420 nan 0.000 0.221 42 P C 1.391 178.722 177.300 0.053 0.000 1.150 42 P CA 1.045 64.173 63.100 0.046 0.000 0.800 42 P CB -0.243 31.480 31.700 0.039 0.000 0.787 43 H N 0.333 119.405 119.070 0.004 0.000 2.456 43 H HA -0.098 4.458 4.556 0.001 0.000 0.296 43 H C 0.969 176.300 175.328 0.004 0.000 1.079 43 H CA 1.385 57.435 56.048 0.004 0.000 1.322 43 H CB -0.256 29.508 29.762 0.004 0.000 1.388 43 H HN 0.051 nan 8.280 nan 0.000 0.538 44 D N 0.611 121.067 120.400 0.095 0.000 2.137 44 D HA -0.067 4.574 4.640 0.001 0.000 0.202 44 D C 2.636 178.922 176.300 -0.023 0.000 0.970 44 D CA 0.355 54.386 54.000 0.052 0.000 0.837 44 D CB 0.072 40.922 40.800 0.084 0.000 0.981 44 D HN 0.374 nan 8.370 nan 0.000 0.475 45 L N 0.746 121.960 121.223 -0.016 0.000 1.989 45 L HA -0.173 4.167 4.340 0.001 0.000 0.211 45 L C 2.578 179.418 176.870 -0.051 0.000 1.071 45 L CA 0.994 55.820 54.840 -0.023 0.000 0.749 45 L CB -0.493 41.560 42.059 -0.011 0.000 0.890 45 L HN -0.060 nan 8.230 nan 0.000 0.431 46 S N -0.079 115.572 115.700 -0.083 0.000 2.382 46 S HA -0.158 4.312 4.470 0.001 0.000 0.228 46 S C 1.825 176.349 174.600 -0.126 0.000 1.027 46 S CA 1.171 59.311 58.200 -0.100 0.000 0.991 46 S CB -0.294 62.835 63.200 -0.118 0.000 0.823 46 S HN 0.249 nan 8.310 nan 0.000 0.469 47 L N 1.912 123.019 121.223 -0.193 0.000 2.046 47 L HA -0.023 4.318 4.340 0.001 0.000 0.208 47 L C 2.275 179.100 176.870 -0.075 0.000 1.077 47 L CA 1.946 56.687 54.840 -0.167 0.000 0.747 47 L CB -1.033 40.905 42.059 -0.202 0.000 0.896 47 L HN 0.236 nan 8.230 nan 0.000 0.432 48 A N -1.473 121.315 122.820 -0.053 0.000 1.873 48 A HA -0.217 4.103 4.320 0.001 0.000 0.215 48 A C 2.531 180.100 177.584 -0.026 0.000 1.186 48 A CA 1.925 53.946 52.037 -0.027 0.000 0.616 48 A CB -1.222 17.768 19.000 -0.015 0.000 0.823 48 A HN 0.557 nan 8.150 nan 0.000 0.442 49 S N -0.409 115.271 115.700 -0.032 0.000 2.368 49 S HA -0.130 4.340 4.470 0.001 0.000 0.225 49 S C 1.984 176.567 174.600 -0.027 0.000 1.030 49 S CA 1.479 59.663 58.200 -0.027 0.000 0.999 49 S CB -0.570 62.613 63.200 -0.028 0.000 0.844 49 S HN 0.460 nan 8.310 nan 0.000 0.459 50 L N 0.790 121.990 121.223 -0.037 0.000 1.955 50 L HA -0.129 4.211 4.340 0.001 0.000 0.213 50 L C 2.577 179.434 176.870 -0.022 0.000 1.072 50 L CA 1.665 56.486 54.840 -0.032 0.000 0.755 50 L CB -0.670 41.363 42.059 -0.044 0.000 0.888 50 L HN 0.344 nan 8.230 nan 0.000 0.432 51 L N -0.424 120.786 121.223 -0.022 0.000 2.187 51 L HA -0.150 4.190 4.340 0.001 0.000 0.213 51 L C 2.559 179.423 176.870 -0.010 0.000 1.100 51 L CA 1.127 55.959 54.840 -0.013 0.000 0.765 51 L CB -1.023 41.030 42.059 -0.010 0.000 0.904 51 L HN 0.364 nan 8.230 nan 0.000 0.437 52 G N -0.521 108.271 108.800 -0.012 0.000 2.470 52 G HA2 -0.113 3.847 3.960 0.001 0.000 0.220 52 G HA3 -0.113 3.847 3.960 0.001 0.000 0.220 52 G C 1.222 176.118 174.900 -0.008 0.000 1.121 52 G CA 0.669 45.763 45.100 -0.009 0.000 0.766 52 G HN 0.461 nan 8.290 nan 0.000 0.553 53 A N -0.238 122.577 122.820 -0.010 0.000 2.574 53 A HA 0.555 4.876 4.320 0.001 0.000 0.283 53 A C 1.676 179.256 177.584 -0.007 0.000 1.270 53 A CA 0.804 52.836 52.037 -0.008 0.000 0.945 53 A CB -0.405 18.589 19.000 -0.009 0.000 1.127 53 A HN 1.346 nan 8.150 nan 0.000 0.522 54 G N -0.846 107.950 108.800 -0.006 0.000 2.402 54 G HA2 -0.164 3.797 3.960 0.001 0.000 0.300 54 G HA3 -0.164 3.797 3.960 0.001 0.000 0.300 54 G C 0.955 175.852 174.900 -0.006 0.000 0.987 54 G CA 0.635 45.731 45.100 -0.005 0.000 0.881 54 G HN 1.468 nan 8.290 nan 0.000 0.512 55 A N -1.141 121.674 122.820 -0.008 0.000 2.178 55 A HA 0.574 4.894 4.320 0.001 0.000 0.211 55 A C 1.138 178.717 177.584 -0.008 0.000 1.157 55 A CA 0.427 52.459 52.037 -0.008 0.000 0.780 55 A CB 0.295 19.289 19.000 -0.011 0.000 0.828 55 A HN 0.586 nan 8.150 nan 0.000 0.476 56 L N 1.807 123.026 121.223 -0.008 0.000 2.280 56 L HA 0.332 4.673 4.340 0.001 0.000 0.287 56 L C -0.364 176.505 176.870 -0.002 0.000 1.023 56 L CA -1.007 53.830 54.840 -0.005 0.000 0.819 56 L CB 1.097 43.152 42.059 -0.007 0.000 1.212 56 L HN 0.177 nan 8.230 nan 0.000 0.420 57 R N 3.908 124.408 120.500 0.000 0.000 2.404 57 R HA 0.165 4.506 4.340 0.001 0.000 0.315 57 R C -2.204 174.098 176.300 0.003 0.000 1.032 57 R CA -1.819 54.282 56.100 0.001 0.000 0.992 57 R CB -0.352 29.950 30.300 0.002 0.000 0.959 57 R HN 0.312 nan 8.270 nan 0.000 0.428 58 P HA -0.043 nan 4.420 nan 0.000 0.253 58 P C -1.907 175.397 177.300 0.006 0.000 1.159 58 P CA -0.318 62.784 63.100 0.004 0.000 0.779 58 P CB -0.022 31.680 31.700 0.003 0.000 0.745 59 P HA 0.144 nan 4.420 nan 0.000 0.272 59 P C -2.341 174.964 177.300 0.007 0.000 1.240 59 P CA -1.494 61.611 63.100 0.009 0.000 0.791 59 P CB -0.403 31.304 31.700 0.012 0.000 0.978 60 P HA 0.089 nan 4.420 nan 0.000 0.257 60 P C 0.698 178.002 177.300 0.006 0.000 1.227 60 P CA 0.906 64.010 63.100 0.005 0.000 0.981 60 P CB -0.573 31.130 31.700 0.005 0.000 1.044 61 G N 3.493 112.296 108.800 0.005 0.000 2.601 61 G HA2 -0.196 3.764 3.960 0.001 0.000 0.224 61 G HA3 -0.196 3.764 3.960 0.001 0.000 0.224 61 G C -0.340 174.564 174.900 0.006 0.000 1.171 61 G CA -0.147 44.956 45.100 0.005 0.000 1.009 61 G HN 0.761 nan 8.290 nan 0.000 0.589 62 S N 0.726 116.431 115.700 0.007 0.000 2.555 62 S HA 0.398 4.868 4.470 0.001 0.000 0.293 62 S C 0.576 175.183 174.600 0.011 0.000 1.248 62 S CA 0.816 59.022 58.200 0.009 0.000 1.096 62 S CB 1.138 64.344 63.200 0.010 0.000 0.881 62 S HN 1.125 nan 8.310 nan 0.000 0.498 63 R N 4.256 124.763 120.500 0.011 0.000 2.640 63 R HA 0.194 4.534 4.340 0.001 0.000 0.270 63 R C -1.835 174.475 176.300 0.017 0.000 1.024 63 R CA -0.838 55.269 56.100 0.012 0.000 1.085 63 R CB -0.025 30.281 30.300 0.010 0.000 0.963 63 R HN 0.559 nan 8.270 nan 0.000 0.426 64 P HA 0.080 nan 4.420 nan 0.000 0.274 64 P C -1.030 176.288 177.300 0.030 0.000 1.246 64 P CA -0.424 62.693 63.100 0.029 0.000 0.795 64 P CB 0.920 32.643 31.700 0.037 0.000 1.006 65 V N -1.742 118.194 119.914 0.037 0.000 2.547 65 V HA 0.479 4.599 4.120 0.001 0.000 0.299 65 V C 0.711 176.834 176.094 0.048 0.000 1.040 65 V CA -0.523 61.798 62.300 0.036 0.000 0.913 65 V CB 1.136 32.979 31.823 0.033 0.000 0.992 65 V HN 0.604 nan 8.190 nan 0.000 0.449 66 S N 2.518 118.242 115.700 0.039 0.000 2.552 66 S HA 0.442 4.912 4.470 0.001 0.000 0.246 66 S C 0.145 174.773 174.600 0.047 0.000 1.019 66 S CA -0.267 57.959 58.200 0.044 0.000 1.045 66 S CB -0.803 62.409 63.200 0.021 0.000 0.784 66 S HN 1.223 nan 8.310 nan 0.000 0.453 67 Q N -1.534 118.294 119.800 0.048 0.000 2.900 67 Q HA 0.457 4.797 4.340 0.001 0.000 0.297 67 Q C -3.590 172.431 176.000 0.035 0.000 0.889 67 Q CA -1.715 54.112 55.803 0.040 0.000 0.777 67 Q CB -0.377 28.378 28.738 0.030 0.000 1.518 67 Q HN 0.068 nan 8.270 nan 0.000 0.430 68 P HA 0.282 nan 4.420 nan 0.000 0.273 68 P C -0.848 176.466 177.300 0.024 0.000 1.250 68 P CA -0.260 62.854 63.100 0.023 0.000 0.793 68 P CB 0.535 32.245 31.700 0.017 0.000 1.011 69 C N 0.595 119.909 119.300 0.024 0.000 2.355 69 C HA 0.337 4.797 4.460 0.001 0.000 0.332 69 C C 0.657 175.662 174.990 0.026 0.000 1.255 69 C CA -0.483 58.552 59.018 0.028 0.000 1.792 69 C CB 0.649 28.408 27.740 0.031 0.000 2.300 69 C HN 0.657 nan 8.230 nan 0.000 0.515 70 c N 5.929 124.546 118.600 0.029 0.000 2.627 70 c HA 0.507 5.077 4.570 0.001 0.000 0.404 70 c C 0.111 174.218 174.090 0.030 0.000 1.340 70 c CA 0.245 56.588 56.329 0.023 0.000 1.758 70 c CB -1.303 41.223 42.510 0.028 0.000 2.501 70 c HN 0.842 nan 8.230 nan 0.000 0.588 71 R N 5.885 126.393 120.500 0.014 0.000 2.774 71 R HA 0.558 4.899 4.340 0.001 0.000 0.272 71 R C -2.870 173.408 176.300 -0.036 0.000 1.000 71 R CA -1.983 54.126 56.100 0.015 0.000 0.906 71 R CB 1.628 31.948 30.300 0.033 0.000 1.227 71 R HN 0.509 nan 8.270 nan 0.000 0.468 72 P HA 0.040 nan 4.420 nan 0.000 0.271 72 P C 0.257 177.423 177.300 -0.222 0.000 1.220 72 P CA 0.100 63.038 63.100 -0.270 0.000 0.768 72 P CB 0.540 31.918 31.700 -0.536 0.000 0.848 73 T N 1.341 115.777 114.554 -0.196 0.000 3.275 73 T HA 0.433 4.783 4.350 0.001 0.000 0.265 73 T C 0.250 174.904 174.700 -0.075 0.000 0.978 73 T CA -0.646 61.410 62.100 -0.074 0.000 0.923 73 T CB -0.249 68.594 68.868 -0.042 0.000 1.126 73 T HN 0.557 nan 8.240 nan 0.000 0.538 74 R N -0.465 119.900 120.500 -0.225 0.000 4.562 74 R HA 0.296 4.637 4.340 0.001 0.000 0.256 74 R C -2.016 174.094 176.300 -0.316 0.000 0.950 74 R CA -0.667 55.395 56.100 -0.063 0.000 1.135 74 R CB 0.541 30.817 30.300 -0.041 0.000 1.264 74 R HN 0.373 nan 8.270 nan 0.000 0.624 75 Y N 0.616 120.906 120.300 -0.017 0.000 2.857 75 Y HA 0.615 5.165 4.550 0.001 0.000 0.318 75 Y C -0.187 175.702 175.900 -0.018 0.000 1.313 75 Y CA -0.702 57.382 58.100 -0.027 0.000 1.117 75 Y CB 1.969 40.417 38.460 -0.019 0.000 1.344 75 Y HN 0.675 nan 8.280 nan 0.000 0.525 76 E N 0.445 120.747 120.200 0.171 0.000 2.401 76 E HA 0.728 5.078 4.350 0.001 0.000 0.280 76 E C -1.850 174.805 176.600 0.092 0.000 1.039 76 E CA -1.197 55.262 56.400 0.098 0.000 0.814 76 E CB 1.608 31.341 29.700 0.055 0.000 1.275 76 E HN 0.739 nan 8.360 nan 0.000 0.448 77 A N 1.172 124.041 122.820 0.081 0.000 2.313 77 A HA 0.544 4.864 4.320 0.001 0.000 0.261 77 A C -0.375 177.261 177.584 0.087 0.000 1.090 77 A CA -0.478 51.604 52.037 0.076 0.000 0.807 77 A CB 0.873 19.908 19.000 0.059 0.000 1.055 77 A HN 0.358 nan 8.150 nan 0.000 0.492 78 V N 1.661 121.632 119.914 0.096 0.000 2.444 78 V HA 0.511 4.632 4.120 0.001 0.000 0.294 78 V C 0.252 176.404 176.094 0.098 0.000 1.022 78 V CA -0.036 62.347 62.300 0.138 0.000 0.850 78 V CB 1.390 33.336 31.823 0.206 0.000 0.992 78 V HN 1.120 nan 8.190 nan 0.000 0.426 79 S N 5.260 121.000 115.700 0.066 0.000 2.578 79 S HA 0.972 5.442 4.470 0.001 0.000 0.301 79 S C -0.864 173.730 174.600 -0.011 0.000 1.091 79 S CA -0.573 57.501 58.200 -0.211 0.000 1.032 79 S CB 2.005 65.133 63.200 -0.120 0.000 1.064 79 S HN 0.956 nan 8.310 nan 0.000 0.508 80 F N -1.228 118.533 119.950 -0.315 0.000 2.703 80 F HA 0.581 5.109 4.527 0.001 0.000 0.308 80 F C -1.246 174.458 175.800 -0.159 0.000 1.126 80 F CA -1.419 56.490 58.000 -0.153 0.000 0.959 80 F CB 1.143 40.058 39.000 -0.142 0.000 1.297 80 F HN 0.384 nan 8.300 nan 0.000 0.441 81 M N 3.304 122.987 119.600 0.138 0.000 2.120 81 M HA 0.222 4.703 4.480 0.001 0.000 0.354 81 M C -0.385 176.007 176.300 0.154 0.000 1.287 81 M CA -0.245 55.109 55.300 0.090 0.000 1.103 81 M CB 0.488 33.157 32.600 0.115 0.000 1.623 81 M HN 0.879 nan 8.290 nan 0.000 0.471 82 D N 2.792 123.236 120.400 0.072 0.000 2.325 82 D HA 0.184 4.824 4.640 0.001 0.000 0.262 82 D C 1.260 177.606 176.300 0.077 0.000 1.263 82 D CA -0.563 53.494 54.000 0.095 0.000 1.020 82 D CB 0.170 40.989 40.800 0.032 0.000 1.117 82 D HN 0.340 nan 8.370 nan 0.000 0.545 83 V N -0.663 119.296 119.914 0.075 0.000 2.215 83 V HA -0.315 3.806 4.120 0.001 0.000 0.246 83 V C 1.419 177.543 176.094 0.051 0.000 1.047 83 V CA 2.276 64.612 62.300 0.060 0.000 0.999 83 V CB -1.980 29.880 31.823 0.062 0.000 0.635 83 V HN 0.721 nan 8.190 nan 0.000 0.450 84 N N 1.570 120.299 118.700 0.049 0.000 2.530 84 N HA 0.035 4.775 4.740 0.001 0.000 0.216 84 N C 0.400 175.935 175.510 0.041 0.000 1.315 84 N CA 0.610 53.685 53.050 0.041 0.000 0.858 84 N CB -1.037 37.473 38.487 0.038 0.000 1.138 84 N HN 0.946 nan 8.380 nan 0.000 0.473 85 S N -3.074 112.654 115.700 0.047 0.000 3.356 85 S HA -0.229 4.241 4.470 0.001 0.000 0.376 85 S C -0.305 174.327 174.600 0.052 0.000 0.924 85 S CA 0.552 58.784 58.200 0.052 0.000 1.316 85 S CB -2.604 60.626 63.200 0.050 0.000 0.922 85 S HN 0.452 nan 8.310 nan 0.000 0.553 86 T N 1.844 116.422 114.554 0.040 0.000 2.824 86 T HA 0.484 4.834 4.350 0.001 0.000 0.282 86 T C -0.129 174.591 174.700 0.034 0.000 0.993 86 T CA -0.597 61.531 62.100 0.047 0.000 0.967 86 T CB 0.717 69.601 68.868 0.027 0.000 0.960 86 T HN 0.603 nan 8.240 nan 0.000 0.441 87 W N 3.658 124.889 121.300 -0.115 0.000 2.137 87 W HA 0.457 5.117 4.660 -0.000 0.000 0.344 87 W C 0.313 176.677 176.519 -0.258 0.000 1.286 87 W CA 0.059 57.297 57.345 -0.178 0.000 1.240 87 W CB 0.366 29.753 29.460 -0.121 0.000 1.141 87 W HN 0.636 nan 8.180 nan 0.000 0.579 88 R N 1.935 121.761 120.500 -1.124 0.000 2.747 88 R HA 0.600 4.940 4.340 0.001 0.000 0.272 88 R C -1.161 174.130 176.300 -1.682 0.000 1.032 88 R CA -1.054 54.350 56.100 -1.160 0.000 0.896 88 R CB 2.037 31.704 30.300 -1.055 0.000 1.253 88 R HN 0.374 nan 8.270 nan 0.000 0.461 89 T N -0.311 113.613 114.554 -1.049 0.000 2.957 89 T HA 0.475 4.825 4.350 0.001 0.000 0.336 89 T C -1.861 172.675 174.700 -0.274 0.000 1.462 89 T CA -0.543 61.124 62.100 -0.720 0.000 1.073 89 T CB 1.599 70.015 68.868 -0.753 0.000 1.319 89 T HN 0.200 nan 8.240 nan 0.000 0.485 90 V N 4.238 124.106 119.914 -0.076 0.000 2.487 90 V HA 0.440 4.561 4.120 0.001 0.000 0.298 90 V C -0.649 175.463 176.094 0.029 0.000 1.028 90 V CA -0.856 61.458 62.300 0.023 0.000 0.860 90 V CB 1.792 33.690 31.823 0.125 0.000 0.991 90 V HN 1.010 nan 8.190 nan 0.000 0.427 91 D N 4.097 124.507 120.400 0.016 0.000 2.362 91 D HA 0.358 4.998 4.640 0.001 0.000 0.242 91 D C 0.218 176.529 176.300 0.019 0.000 1.132 91 D CA -0.468 53.544 54.000 0.020 0.000 0.907 91 D CB 0.177 40.980 40.800 0.006 0.000 1.195 91 D HN 0.462 nan 8.370 nan 0.000 0.429 92 R N 0.567 121.085 120.500 0.030 0.000 2.533 92 R HA -0.188 4.152 4.340 0.001 0.000 0.280 92 R C -0.260 176.074 176.300 0.057 0.000 0.989 92 R CA 0.122 56.235 56.100 0.021 0.000 0.864 92 R CB -0.997 29.182 30.300 -0.200 0.000 2.274 92 R HN 0.587 nan 8.270 nan 0.000 0.522 93 L N -0.577 120.735 121.223 0.150 0.000 3.195 93 L HA 0.119 4.460 4.340 0.001 0.000 0.290 93 L C 0.243 177.161 176.870 0.080 0.000 1.092 93 L CA 0.155 55.097 54.840 0.169 0.000 1.094 93 L CB 1.074 43.241 42.059 0.180 0.000 1.743 93 L HN 0.374 nan 8.230 nan 0.000 0.579 94 S N 0.324 116.030 115.700 0.009 0.000 2.482 94 S HA 0.747 5.217 4.470 0.001 0.000 0.303 94 S C -0.120 174.384 174.600 -0.160 0.000 1.091 94 S CA -0.384 57.675 58.200 -0.234 0.000 1.057 94 S CB 1.677 64.771 63.200 -0.176 0.000 1.031 94 S HN 0.201 nan 8.310 nan 0.000 0.485 95 A N 2.640 125.279 122.820 -0.302 0.000 2.351 95 A HA 0.536 4.856 4.320 0.001 0.000 0.257 95 A C 1.178 178.620 177.584 -0.236 0.000 1.087 95 A CA 0.185 52.007 52.037 -0.359 0.000 0.798 95 A CB 0.120 18.908 19.000 -0.355 0.000 1.033 95 A HN 1.112 nan 8.150 nan 0.000 0.488 96 T N -2.358 112.066 114.554 -0.216 0.000 3.043 96 T HA 0.599 4.950 4.350 0.001 0.000 0.272 96 T C 0.067 174.694 174.700 -0.122 0.000 0.990 96 T CA 0.650 62.672 62.100 -0.130 0.000 0.897 96 T CB -0.137 68.686 68.868 -0.075 0.000 1.111 96 T HN 2.161 nan 8.240 nan 0.000 0.529 97 A N -0.209 122.516 122.820 -0.158 0.000 2.585 97 A HA 0.608 4.929 4.320 0.001 0.000 0.299 97 A C -0.759 176.741 177.584 -0.139 0.000 1.047 97 A CA -0.941 51.022 52.037 -0.122 0.000 0.723 97 A CB 0.396 19.345 19.000 -0.086 0.000 1.275 97 A HN 0.401 nan 8.150 nan 0.000 0.408 98 c N -0.093 118.445 118.600 -0.103 0.000 2.967 98 c HA 1.099 5.670 4.570 0.001 0.000 0.372 98 c C 0.816 174.873 174.090 -0.055 0.000 1.455 98 c CA 0.140 56.416 56.329 -0.087 0.000 1.638 98 c CB 1.673 44.137 42.510 -0.078 0.000 2.096 98 c HN 2.145 nan 8.230 nan 0.000 0.466 99 G N -0.839 107.938 108.800 -0.037 0.000 2.377 99 G HA2 0.504 4.464 3.960 0.001 0.000 0.297 99 G HA3 0.504 4.464 3.960 0.001 0.000 0.297 99 G C -1.124 173.771 174.900 -0.008 0.000 1.547 99 G CA -0.422 44.666 45.100 -0.021 0.000 0.833 99 G HN 0.884 nan 8.290 nan 0.000 0.583 100 c N 0.000 118.598 118.600 -0.003 0.000 2.653 100 c HA 0.000 4.570 4.570 0.001 0.000 0.325 100 c CA 0.000 56.332 56.329 0.005 0.000 1.963 100 c CB 0.000 42.514 42.510 0.006 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568