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 2pjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFRN LEENccVRPL YIDFRQDLGW KWVHEPKGYY ANFcSGPcPY DATA SEQUENCE LRSADTTHST VLGLYNTLNP EASASPCcVP QDLEPLTILY YVGRTPKVEQ DATA SEQUENCE LSNMVVKScK cS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 L N 3.325 124.529 121.223 -0.031 0.000 2.270 2 L HA 0.384 4.732 4.340 0.012 0.000 0.286 2 L C -0.079 176.779 176.870 -0.020 0.000 1.059 2 L CA -0.533 54.309 54.840 0.004 0.000 0.839 2 L CB 0.644 42.730 42.059 0.045 0.000 1.221 2 L HN 0.829 nan 8.230 nan 0.000 0.431 3 D N 0.228 120.611 120.400 -0.028 0.000 2.487 3 D HA 0.169 4.816 4.640 0.012 0.000 0.262 3 D C 1.072 177.245 176.300 -0.213 0.000 1.130 3 D CA -0.180 53.761 54.000 -0.099 0.000 1.038 3 D CB 0.970 41.726 40.800 -0.073 0.000 1.142 3 D HN 0.413 nan 8.370 nan 0.000 0.575 4 T N -1.781 112.566 114.554 -0.345 0.000 2.867 4 T HA -0.157 4.200 4.350 0.012 0.000 0.268 4 T C 1.273 175.726 174.700 -0.413 0.000 1.057 4 T CA 1.088 62.758 62.100 -0.716 0.000 1.136 4 T CB -0.518 67.972 68.868 -0.629 0.000 0.874 4 T HN 0.274 nan 8.240 nan 0.000 0.466 5 N N 0.353 118.960 118.700 -0.154 0.000 2.364 5 N HA -0.002 4.745 4.740 0.012 0.000 0.183 5 N C 1.199 176.727 175.510 0.031 0.000 1.022 5 N CA 0.914 53.944 53.050 -0.032 0.000 0.883 5 N CB -0.368 38.118 38.487 -0.001 0.000 0.965 5 N HN 0.643 nan 8.380 nan 0.000 0.438 6 Y N -0.613 119.611 120.300 -0.126 0.000 2.500 6 Y HA 0.174 4.731 4.550 0.011 0.000 0.284 6 Y C 1.905 177.751 175.900 -0.088 0.000 1.118 6 Y CA 0.299 58.347 58.100 -0.087 0.000 1.241 6 Y CB -0.341 38.071 38.460 -0.080 0.000 1.171 6 Y HN -0.014 nan 8.280 nan 0.000 0.540 7 c N 0.084 118.541 118.600 -0.238 0.000 2.466 7 c HA -0.050 4.527 4.570 0.012 0.000 0.278 7 c C 2.371 176.410 174.090 -0.084 0.000 1.288 7 c CA 0.723 56.885 56.329 -0.278 0.000 1.722 7 c CB -1.448 40.883 42.510 -0.299 0.000 2.017 7 c HN 0.514 nan 8.230 nan 0.000 0.488 8 F N 1.506 121.380 119.950 -0.127 0.000 2.512 8 F HA 0.100 4.636 4.527 0.014 0.000 0.296 8 F C 2.584 178.317 175.800 -0.111 0.000 1.110 8 F CA 0.900 58.831 58.000 -0.115 0.000 1.446 8 F CB -1.473 37.466 39.000 -0.100 0.000 1.092 8 F HN 0.238 nan 8.300 nan 0.000 0.554 9 R N 1.243 121.771 120.500 0.046 0.000 2.060 9 R HA -0.005 4.342 4.340 0.012 0.000 0.225 9 R C 0.858 177.120 176.300 -0.062 0.000 1.155 9 R CA 1.547 57.643 56.100 -0.007 0.000 0.930 9 R CB -1.847 28.447 30.300 -0.009 0.000 0.829 9 R HN 0.428 nan 8.270 nan 0.000 0.433 10 N N 1.408 120.009 118.700 -0.165 0.000 2.469 10 N HA 0.276 5.024 4.740 0.012 0.000 0.253 10 N C -0.963 174.415 175.510 -0.220 0.000 0.970 10 N CA -0.362 52.578 53.050 -0.184 0.000 0.940 10 N CB 1.520 39.890 38.487 -0.194 0.000 1.128 10 N HN 0.357 nan 8.380 nan 0.000 0.503 11 L N 1.712 122.865 121.223 -0.117 0.000 2.380 11 L HA 0.307 4.654 4.340 0.012 0.000 0.273 11 L C 0.751 177.571 176.870 -0.084 0.000 1.138 11 L CA -0.185 54.603 54.840 -0.086 0.000 0.832 11 L CB 0.407 42.441 42.059 -0.041 0.000 1.124 11 L HN 0.664 nan 8.230 nan 0.000 0.454 12 E N 0.917 121.074 120.200 -0.072 0.000 2.430 12 E HA 0.273 4.630 4.350 0.012 0.000 0.279 12 E C -0.500 176.093 176.600 -0.012 0.000 1.003 12 E CA -0.813 55.563 56.400 -0.040 0.000 0.801 12 E CB 1.419 31.093 29.700 -0.044 0.000 1.313 12 E HN 0.474 nan 8.360 nan 0.000 0.459 13 E N 0.427 120.629 120.200 0.004 0.000 2.106 13 E HA -0.059 4.299 4.350 0.012 0.000 0.192 13 E C 0.163 176.780 176.600 0.027 0.000 0.984 13 E CA 0.663 57.073 56.400 0.018 0.000 0.806 13 E CB -0.010 29.702 29.700 0.020 0.000 0.750 13 E HN 0.300 nan 8.360 nan 0.000 0.458 14 N N 0.705 119.422 118.700 0.029 0.000 2.340 14 N HA -0.056 4.691 4.740 0.012 0.000 0.236 14 N C -0.343 175.191 175.510 0.040 0.000 1.296 14 N CA -0.166 52.907 53.050 0.039 0.000 0.896 14 N CB 0.303 38.818 38.487 0.047 0.000 1.127 14 N HN 0.128 nan 8.380 nan 0.000 0.442 15 c N 1.267 119.894 118.600 0.045 0.000 2.298 15 c HA 0.106 4.684 4.570 0.012 0.000 0.395 15 c C 0.596 174.707 174.090 0.036 0.000 1.526 15 c CA -0.187 56.169 56.329 0.044 0.000 1.458 15 c CB -2.000 40.536 42.510 0.044 0.000 2.506 15 c HN 0.581 nan 8.230 nan 0.000 0.604 16 c N 4.937 123.547 118.600 0.017 0.000 3.312 16 c HA 0.536 5.113 4.570 0.012 0.000 0.332 16 c C -0.416 173.640 174.090 -0.057 0.000 1.340 16 c CA -0.705 55.614 56.329 -0.016 0.000 1.265 16 c CB 1.349 43.840 42.510 -0.032 0.000 1.563 16 c HN 0.877 nan 8.230 nan 0.000 0.471 17 V N 3.070 122.914 119.914 -0.116 0.000 2.637 17 V HA 0.494 4.622 4.120 0.012 0.000 0.296 17 V C 0.114 176.174 176.094 -0.057 0.000 1.046 17 V CA 0.086 62.293 62.300 -0.155 0.000 1.066 17 V CB 0.647 32.291 31.823 -0.297 0.000 0.968 17 V HN 0.796 nan 8.190 nan 0.000 0.483 18 R N 4.152 124.567 120.500 -0.142 0.000 2.686 18 R HA 0.510 4.857 4.340 0.012 0.000 0.283 18 R C -2.952 173.196 176.300 -0.253 0.000 0.978 18 R CA -1.799 54.184 56.100 -0.195 0.000 0.897 18 R CB 2.384 32.305 30.300 -0.632 0.000 1.192 18 R HN 0.429 nan 8.270 nan 0.000 0.457 19 P HA 0.152 nan 4.420 nan 0.000 0.276 19 P C -1.354 175.969 177.300 0.038 0.000 1.230 19 P CA -0.360 62.666 63.100 -0.123 0.000 0.776 19 P CB 0.733 32.228 31.700 -0.341 0.000 0.888 20 L N 4.488 125.807 121.223 0.161 0.000 2.516 20 L HA 0.455 4.802 4.340 0.012 0.000 0.267 20 L C -1.740 175.047 176.870 -0.139 0.000 0.957 20 L CA -0.847 54.057 54.840 0.107 0.000 0.860 20 L CB 1.327 43.546 42.059 0.267 0.000 1.265 20 L HN 0.220 nan 8.230 nan 0.000 0.403 21 Y N 5.557 125.585 120.300 -0.452 0.000 2.320 21 Y HA 0.695 5.253 4.550 0.014 0.000 0.334 21 Y C -0.572 175.019 175.900 -0.516 0.000 1.055 21 Y CA -0.340 57.315 58.100 -0.741 0.000 1.143 21 Y CB 1.054 38.985 38.460 -0.882 0.000 1.193 21 Y HN 0.509 nan 8.280 nan 0.000 0.477 22 I N 6.204 126.187 120.570 -0.979 0.000 2.382 22 I HA 0.159 4.336 4.170 0.012 0.000 0.285 22 I C -0.823 174.819 176.117 -0.792 0.000 1.007 22 I CA -0.745 60.115 61.300 -0.734 0.000 1.142 22 I CB 1.209 38.763 38.000 -0.742 0.000 1.289 22 I HN 0.556 nan 8.210 nan 0.000 0.453 23 D N 6.005 126.184 120.400 -0.368 0.000 2.339 23 D HA 0.118 4.766 4.640 0.012 0.000 0.241 23 D C 0.898 177.066 176.300 -0.220 0.000 1.183 23 D CA -0.070 53.811 54.000 -0.199 0.000 0.859 23 D CB 0.804 41.615 40.800 0.017 0.000 1.067 23 D HN 0.275 nan 8.370 nan 0.000 0.484 24 F N 2.801 122.698 119.950 -0.089 0.000 2.115 24 F HA -0.176 4.357 4.527 0.010 0.000 0.300 24 F C 2.621 178.351 175.800 -0.117 0.000 1.092 24 F CA 1.110 59.034 58.000 -0.127 0.000 1.245 24 F CB -0.244 38.716 39.000 -0.067 0.000 0.995 24 F HN 0.400 nan 8.300 nan 0.000 0.481 25 R N -0.050 120.525 120.500 0.125 0.000 2.066 25 R HA -0.082 4.266 4.340 0.012 0.000 0.224 25 R C 2.133 178.445 176.300 0.019 0.000 1.122 25 R CA 0.985 57.132 56.100 0.079 0.000 0.974 25 R CB -0.057 30.290 30.300 0.078 0.000 0.871 25 R HN 0.179 nan 8.270 nan 0.000 0.435 26 Q N 0.005 119.802 119.800 -0.005 0.000 2.378 26 Q HA -0.053 4.294 4.340 0.012 0.000 0.205 26 Q C 0.421 176.384 176.000 -0.061 0.000 0.954 26 Q CA 0.978 56.766 55.803 -0.024 0.000 0.901 26 Q CB 0.429 29.155 28.738 -0.018 0.000 0.981 26 Q HN 0.436 nan 8.270 nan 0.000 0.483 27 D N -1.076 119.258 120.400 -0.110 0.000 2.457 27 D HA 0.159 4.806 4.640 0.012 0.000 0.254 27 D C 1.602 177.778 176.300 -0.206 0.000 1.097 27 D CA 0.132 54.039 54.000 -0.154 0.000 0.870 27 D CB 0.745 41.428 40.800 -0.196 0.000 1.253 27 D HN 0.127 nan 8.370 nan 0.000 0.500 28 L N -0.467 120.590 121.223 -0.276 0.000 2.642 28 L HA 0.315 4.662 4.340 0.012 0.000 0.233 28 L C 1.277 177.983 176.870 -0.274 0.000 1.077 28 L CA 0.497 55.065 54.840 -0.453 0.000 0.879 28 L CB 0.688 42.138 42.059 -1.016 0.000 1.151 28 L HN 0.088 nan 8.230 nan 0.000 0.495 29 G N -0.566 108.186 108.800 -0.081 0.000 2.143 29 G HA2 -0.242 3.725 3.960 0.012 0.000 0.248 29 G HA3 -0.242 3.725 3.960 0.012 0.000 0.248 29 G C -0.416 174.670 174.900 0.310 0.000 0.991 29 G CA -0.402 44.757 45.100 0.099 0.000 0.689 29 G HN 0.175 nan 8.290 nan 0.000 0.522 30 W N 1.056 122.406 121.300 0.084 0.000 2.416 30 W HA 0.623 5.287 4.660 0.008 0.000 0.318 30 W C 0.967 177.410 176.519 -0.127 0.000 1.150 30 W CA -1.062 56.274 57.345 -0.015 0.000 1.392 30 W CB 0.386 29.696 29.460 -0.249 0.000 1.311 30 W HN 0.163 nan 8.180 nan 0.000 0.436 31 K N 2.541 123.078 120.400 0.227 0.000 2.404 31 K HA 0.005 4.332 4.320 0.012 0.000 0.194 31 K C 1.535 178.225 176.600 0.150 0.000 1.023 31 K CA 0.274 56.651 56.287 0.151 0.000 1.094 31 K CB 0.201 32.804 32.500 0.171 0.000 0.841 31 K HN 0.511 nan 8.250 nan 0.000 0.523 32 W N -0.369 120.982 121.300 0.085 0.000 2.812 32 W HA 0.186 4.851 4.660 0.009 0.000 0.263 32 W C -0.139 176.413 176.519 0.055 0.000 1.284 32 W CA -0.190 57.178 57.345 0.037 0.000 1.430 32 W CB -0.391 29.019 29.460 -0.083 0.000 1.088 32 W HN -0.334 nan 8.180 nan 0.000 0.623 33 V N 3.727 123.249 119.914 -0.653 0.000 2.403 33 V HA -0.108 4.019 4.120 0.012 0.000 0.265 33 V C 1.825 177.835 176.094 -0.140 0.000 1.034 33 V CA 0.482 62.412 62.300 -0.616 0.000 1.036 33 V CB -0.058 31.006 31.823 -1.266 0.000 1.032 33 V HN 0.231 nan 8.190 nan 0.000 0.478 34 H N 4.147 123.216 119.070 -0.001 0.000 2.403 34 H HA 0.163 4.726 4.556 0.011 0.000 0.298 34 H C 0.744 176.107 175.328 0.059 0.000 1.059 34 H CA 1.233 57.338 56.048 0.096 0.000 1.363 34 H CB 0.789 30.696 29.762 0.242 0.000 1.410 34 H HN 0.723 nan 8.280 nan 0.000 0.528 35 E N 0.547 120.801 120.200 0.090 0.000 2.321 35 E HA 0.287 4.644 4.350 0.012 0.000 0.281 35 E C -2.861 173.763 176.600 0.041 0.000 0.910 35 E CA -2.140 54.300 56.400 0.067 0.000 0.770 35 E CB 2.771 32.550 29.700 0.132 0.000 1.225 35 E HN 0.101 nan 8.360 nan 0.000 0.417 36 P HA 0.163 nan 4.420 nan 0.000 0.281 36 P C 0.207 177.655 177.300 0.245 0.000 1.281 36 P CA -0.445 62.754 63.100 0.165 0.000 0.811 36 P CB 1.155 32.979 31.700 0.206 0.000 1.154 37 K N -0.701 119.825 120.400 0.211 0.000 2.097 37 K HA 0.167 4.494 4.320 0.012 0.000 0.206 37 K C 1.288 178.074 176.600 0.310 0.000 1.049 37 K CA 1.526 57.951 56.287 0.230 0.000 0.933 37 K CB -0.955 31.634 32.500 0.148 0.000 0.717 37 K HN 0.905 nan 8.250 nan 0.000 0.442 38 G N -1.157 107.770 108.800 0.211 0.000 2.600 38 G HA2 0.583 4.550 3.960 0.012 0.000 0.293 38 G HA3 0.583 4.550 3.960 0.012 0.000 0.293 38 G C -1.629 173.087 174.900 -0.306 0.000 1.408 38 G CA -0.478 44.480 45.100 -0.236 0.000 0.782 38 G HN 0.313 nan 8.290 nan 0.000 0.482 39 Y N -2.045 117.585 120.300 -1.117 0.000 2.592 39 Y HA 0.674 5.229 4.550 0.009 0.000 0.334 39 Y C -1.937 173.515 175.900 -0.747 0.000 1.136 39 Y CA -2.485 55.225 58.100 -0.650 0.000 1.042 39 Y CB 0.774 39.096 38.460 -0.230 0.000 1.325 39 Y HN 0.556 nan 8.280 nan 0.000 0.457 40 Y N 2.672 122.758 120.300 -0.357 0.000 2.624 40 Y HA 0.486 5.042 4.550 0.010 0.000 0.354 40 Y C 1.121 176.810 175.900 -0.351 0.000 1.051 40 Y CA 0.772 58.701 58.100 -0.284 0.000 1.377 40 Y CB 0.998 39.453 38.460 -0.008 0.000 1.168 40 Y HN 0.916 nan 8.280 nan 0.000 0.525 41 A N 2.881 125.361 122.820 -0.566 0.000 1.984 41 A HA 0.034 4.361 4.320 0.012 0.000 0.214 41 A C 0.746 178.328 177.584 -0.003 0.000 1.173 41 A CA 0.429 52.259 52.037 -0.344 0.000 0.673 41 A CB -0.227 18.447 19.000 -0.544 0.000 0.830 41 A HN 0.861 nan 8.150 nan 0.000 0.453 42 N N -2.322 116.404 118.700 0.043 0.000 6.481 42 N HA -0.138 4.609 4.740 0.012 0.000 0.407 42 N C -0.359 175.277 175.510 0.211 0.000 0.969 42 N CA 1.694 54.816 53.050 0.121 0.000 1.867 42 N CB -1.056 37.520 38.487 0.148 0.000 0.742 42 N HN 0.984 nan 8.380 nan 0.000 0.489 43 F N -3.390 116.604 119.950 0.072 0.000 2.831 43 F HA 0.748 5.280 4.527 0.008 0.000 0.318 43 F C -1.089 174.747 175.800 0.059 0.000 1.174 43 F CA -1.172 56.856 58.000 0.048 0.000 0.918 43 F CB 0.944 39.957 39.000 0.022 0.000 1.364 43 F HN 0.552 nan 8.300 nan 0.000 0.475 44 c N 1.448 120.226 118.600 0.296 0.000 2.382 44 c HA 0.859 5.436 4.570 0.012 0.000 0.327 44 c C -0.247 174.021 174.090 0.297 0.000 1.250 44 c CA -0.411 56.016 56.329 0.164 0.000 1.707 44 c CB 0.649 43.229 42.510 0.116 0.000 2.272 44 c HN 0.826 nan 8.230 nan 0.000 0.506 45 S N 1.345 117.154 115.700 0.182 0.000 2.537 45 S HA 0.862 5.339 4.470 0.012 0.000 0.270 45 S C -0.724 173.942 174.600 0.111 0.000 1.142 45 S CA 0.582 58.907 58.200 0.209 0.000 0.870 45 S CB 1.520 64.941 63.200 0.369 0.000 1.112 45 S HN 2.151 nan 8.310 nan 0.000 0.466 46 G N 3.436 112.294 108.800 0.097 0.000 2.402 46 G HA2 0.176 4.143 3.960 0.012 0.000 0.666 46 G HA3 0.176 4.143 3.960 0.012 0.000 0.666 46 G C -3.570 171.366 174.900 0.060 0.000 1.402 46 G CA -0.615 44.526 45.100 0.068 0.000 0.920 46 G HN 0.645 nan 8.290 nan 0.000 0.651 47 P HA 0.481 nan 4.420 nan 0.000 0.274 47 P C -0.164 177.165 177.300 0.049 0.000 1.246 47 P CA -0.418 62.711 63.100 0.049 0.000 0.795 47 P CB 1.160 32.886 31.700 0.043 0.000 1.006 48 c N 2.885 121.515 118.600 0.050 0.000 2.317 48 c HA 0.366 4.943 4.570 0.012 0.000 0.306 48 c C -1.543 172.580 174.090 0.056 0.000 1.087 48 c CA -1.184 55.173 56.329 0.048 0.000 1.529 48 c CB 0.102 42.640 42.510 0.046 0.000 1.880 48 c HN 0.543 nan 8.230 nan 0.000 0.417 49 P HA 0.055 nan 4.420 nan 0.000 0.286 49 P C -0.564 176.800 177.300 0.106 0.000 1.293 49 P CA -0.355 62.796 63.100 0.084 0.000 0.770 49 P CB 0.560 32.306 31.700 0.077 0.000 1.206 50 Y N 0.364 120.670 120.300 0.011 0.000 2.712 50 Y HA 0.004 4.564 4.550 0.016 0.000 0.333 50 Y C 1.634 177.539 175.900 0.008 0.000 1.225 50 Y CA 0.633 58.738 58.100 0.009 0.000 1.499 50 Y CB -0.365 38.098 38.460 0.005 0.000 1.288 50 Y HN 0.336 nan 8.280 nan 0.000 0.575 51 L N 2.956 123.782 121.223 -0.661 0.000 4.813 51 L HA -0.358 3.990 4.340 0.012 0.000 0.434 51 L C 0.677 177.425 176.870 -0.204 0.000 1.106 51 L CA 1.017 55.552 54.840 -0.508 0.000 0.991 51 L CB -0.635 41.110 42.059 -0.524 0.000 2.005 51 L HN 0.703 nan 8.230 nan 0.000 0.817 52 R N 0.824 121.254 120.500 -0.115 0.000 2.351 52 R HA 0.198 4.545 4.340 0.012 0.000 0.321 52 R C 0.767 177.037 176.300 -0.051 0.000 1.182 52 R CA 0.697 56.765 56.100 -0.052 0.000 1.011 52 R CB 0.311 30.608 30.300 -0.005 0.000 1.048 52 R HN 0.246 nan 8.270 nan 0.000 0.490 53 S N 2.007 117.671 115.700 -0.061 0.000 3.317 53 S HA -0.255 4.222 4.470 0.012 0.000 0.358 53 S C 0.088 174.662 174.600 -0.043 0.000 0.945 53 S CA 0.715 58.885 58.200 -0.051 0.000 1.279 53 S CB -1.067 62.112 63.200 -0.034 0.000 0.905 53 S HN 0.775 nan 8.310 nan 0.000 0.507 54 A N 0.697 123.477 122.820 -0.066 0.000 2.488 54 A HA 0.325 4.652 4.320 0.012 0.000 0.249 54 A C 1.183 178.751 177.584 -0.027 0.000 1.083 54 A CA -0.016 51.990 52.037 -0.051 0.000 0.768 54 A CB 0.281 19.226 19.000 -0.092 0.000 1.017 54 A HN 0.496 nan 8.150 nan 0.000 0.496 55 D N 1.098 121.498 120.400 -0.001 0.000 2.084 55 D HA -0.045 4.602 4.640 0.012 0.000 0.199 55 D C 1.347 177.655 176.300 0.013 0.000 0.981 55 D CA 2.228 56.234 54.000 0.009 0.000 0.841 55 D CB 0.060 40.874 40.800 0.024 0.000 0.997 55 D HN 0.707 nan 8.370 nan 0.000 0.454 56 T N -4.248 110.325 114.554 0.031 0.000 2.768 56 T HA 0.392 4.750 4.350 0.012 0.000 0.268 56 T C 1.227 175.952 174.700 0.042 0.000 0.969 56 T CA -0.075 62.049 62.100 0.039 0.000 1.008 56 T CB 0.796 69.700 68.868 0.059 0.000 1.371 56 T HN -0.087 nan 8.240 nan 0.000 0.587 57 T N -0.217 114.368 114.554 0.053 0.000 2.857 57 T HA -0.052 4.305 4.350 0.012 0.000 0.266 57 T C 1.655 176.396 174.700 0.068 0.000 1.048 57 T CA 1.838 63.967 62.100 0.049 0.000 1.139 57 T CB -0.702 68.194 68.868 0.047 0.000 0.874 57 T HN 0.840 nan 8.240 nan 0.000 0.455 58 H N 1.369 120.444 119.070 0.009 0.000 2.353 58 H HA -0.018 4.545 4.556 0.012 0.000 0.300 58 H C 2.276 177.616 175.328 0.021 0.000 1.090 58 H CA 1.689 57.744 56.048 0.011 0.000 1.327 58 H CB -0.195 29.569 29.762 0.003 0.000 1.383 58 H HN 0.176 nan 8.280 nan 0.000 0.508 59 S N -0.706 115.055 115.700 0.101 0.000 2.382 59 S HA -0.168 4.310 4.470 0.012 0.000 0.228 59 S C 2.044 176.637 174.600 -0.011 0.000 1.027 59 S CA 1.578 59.806 58.200 0.047 0.000 0.991 59 S CB -0.288 62.945 63.200 0.056 0.000 0.823 59 S HN 0.601 nan 8.310 nan 0.000 0.469 60 T N 1.809 116.353 114.554 -0.016 0.000 2.812 60 T HA -0.001 4.357 4.350 0.012 0.000 0.264 60 T C 1.954 176.694 174.700 0.068 0.000 1.042 60 T CA 0.973 63.063 62.100 -0.017 0.000 1.140 60 T CB -0.400 68.451 68.868 -0.028 0.000 0.870 60 T HN 0.188 nan 8.240 nan 0.000 0.445 61 V N 1.485 121.399 119.914 -0.000 0.000 2.244 61 V HA -0.071 4.057 4.120 0.012 0.000 0.244 61 V C 2.406 178.478 176.094 -0.037 0.000 1.042 61 V CA 1.289 63.579 62.300 -0.017 0.000 1.006 61 V CB -0.666 31.106 31.823 -0.084 0.000 0.641 61 V HN 0.302 nan 8.190 nan 0.000 0.446 62 L N 1.174 122.277 121.223 -0.200 0.000 2.131 62 L HA -0.041 4.306 4.340 0.012 0.000 0.210 62 L C 2.271 179.189 176.870 0.080 0.000 1.092 62 L CA 2.321 57.088 54.840 -0.122 0.000 0.759 62 L CB -1.183 40.715 42.059 -0.269 0.000 0.903 62 L HN 0.290 nan 8.230 nan 0.000 0.435 63 G N -0.499 108.349 108.800 0.079 0.000 2.421 63 G HA2 -0.299 3.668 3.960 0.012 0.000 0.216 63 G HA3 -0.299 3.668 3.960 0.012 0.000 0.216 63 G C 1.569 176.603 174.900 0.224 0.000 1.171 63 G CA 0.942 46.130 45.100 0.146 0.000 0.775 63 G HN 0.405 nan 8.290 nan 0.000 0.543 64 L N -0.637 120.756 121.223 0.283 0.000 2.083 64 L HA 0.034 4.381 4.340 0.012 0.000 0.209 64 L C 2.505 179.422 176.870 0.079 0.000 1.083 64 L CA 1.643 56.572 54.840 0.148 0.000 0.752 64 L CB -0.597 41.519 42.059 0.094 0.000 0.899 64 L HN 0.379 nan 8.230 nan 0.000 0.433 65 Y N -0.088 120.212 120.300 -0.001 0.000 2.224 65 Y HA -0.292 4.265 4.550 0.012 0.000 0.289 65 Y C 2.331 178.227 175.900 -0.007 0.000 1.146 65 Y CA 2.096 60.187 58.100 -0.016 0.000 1.182 65 Y CB -0.155 38.290 38.460 -0.026 0.000 0.983 65 Y HN 0.386 nan 8.280 nan 0.000 0.524 66 N N -1.066 117.655 118.700 0.034 0.000 2.463 66 N HA -0.075 4.672 4.740 0.012 0.000 0.181 66 N C 1.341 176.819 175.510 -0.054 0.000 1.078 66 N CA 1.361 54.388 53.050 -0.038 0.000 0.902 66 N CB -0.022 38.503 38.487 0.064 0.000 0.970 66 N HN 0.326 nan 8.380 nan 0.000 0.451 67 T N -0.249 114.284 114.554 -0.035 0.000 2.809 67 T HA 0.026 4.383 4.350 0.012 0.000 0.260 67 T C 1.594 176.238 174.700 -0.093 0.000 1.039 67 T CA 0.725 62.799 62.100 -0.045 0.000 1.141 67 T CB -0.076 68.765 68.868 -0.045 0.000 0.869 67 T HN 0.072 nan 8.240 nan 0.000 0.437 68 L N 0.953 122.098 121.223 -0.130 0.000 2.313 68 L HA 0.189 4.536 4.340 0.012 0.000 0.214 68 L C 0.527 177.287 176.870 -0.183 0.000 1.119 68 L CA 0.906 55.662 54.840 -0.140 0.000 0.809 68 L CB -0.073 41.910 42.059 -0.128 0.000 0.933 68 L HN 0.147 nan 8.230 nan 0.000 0.449 69 N N -0.802 117.731 118.700 -0.278 0.000 2.790 69 N HA 0.211 4.958 4.740 0.012 0.000 0.256 69 N C -2.169 173.192 175.510 -0.248 0.000 1.409 69 N CA -0.874 51.983 53.050 -0.321 0.000 0.799 69 N CB 1.178 39.325 38.487 -0.567 0.000 1.170 69 N HN -0.081 nan 8.380 nan 0.000 0.507 70 P HA -0.045 nan 4.420 nan 0.000 0.237 70 P C 1.017 178.287 177.300 -0.050 0.000 1.178 70 P CA 0.850 63.907 63.100 -0.072 0.000 0.766 70 P CB 0.382 32.055 31.700 -0.045 0.000 0.876 71 E N -0.414 119.748 120.200 -0.063 0.000 2.465 71 E HA 0.149 4.506 4.350 0.012 0.000 0.191 71 E C 1.138 177.728 176.600 -0.018 0.000 1.053 71 E CA 0.094 56.474 56.400 -0.033 0.000 0.869 71 E CB -0.528 29.154 29.700 -0.032 0.000 0.977 71 E HN 0.100 nan 8.360 nan 0.000 0.483 72 A N 0.780 123.585 122.820 -0.026 0.000 2.218 72 A HA 0.152 4.479 4.320 0.012 0.000 0.209 72 A C 1.178 178.817 177.584 0.091 0.000 1.168 72 A CA 0.473 52.538 52.037 0.046 0.000 0.804 72 A CB -0.172 18.867 19.000 0.065 0.000 0.834 72 A HN 0.173 nan 8.150 nan 0.000 0.482 73 S N -2.350 113.387 115.700 0.061 0.000 3.445 73 S HA -0.173 4.304 4.470 0.012 0.000 0.319 73 S C 0.270 174.921 174.600 0.086 0.000 1.209 73 S CA 0.739 58.976 58.200 0.062 0.000 0.934 73 S CB -1.965 61.264 63.200 0.050 0.000 0.999 73 S HN 1.833 nan 8.310 nan 0.000 0.582 74 A N 0.921 123.817 122.820 0.126 0.000 2.357 74 A HA 0.785 5.113 4.320 0.012 0.000 0.295 74 A C 0.034 177.709 177.584 0.151 0.000 1.121 74 A CA 0.239 52.360 52.037 0.141 0.000 0.742 74 A CB 1.475 20.576 19.000 0.169 0.000 1.181 74 A HN 1.094 nan 8.150 nan 0.000 0.454 75 S N 1.997 117.764 115.700 0.112 0.000 2.570 75 S HA 0.843 5.320 4.470 0.012 0.000 0.270 75 S C -3.318 171.335 174.600 0.089 0.000 1.149 75 S CA -1.300 56.961 58.200 0.100 0.000 0.837 75 S CB 1.036 64.285 63.200 0.081 0.000 1.124 75 S HN 0.356 nan 8.310 nan 0.000 0.465 76 P HA 0.368 nan 4.420 nan 0.000 0.269 76 P C -0.796 176.545 177.300 0.067 0.000 1.217 76 P CA -0.374 62.773 63.100 0.078 0.000 0.783 76 P CB 0.307 32.044 31.700 0.062 0.000 0.898 77 C N 2.068 121.407 119.300 0.064 0.000 2.507 77 C HA 0.387 4.854 4.460 0.012 0.000 0.319 77 C C 0.332 175.356 174.990 0.057 0.000 1.208 77 C CA -0.606 58.448 59.018 0.060 0.000 1.619 77 C CB 0.537 28.311 27.740 0.058 0.000 2.230 77 C HN 0.742 nan 8.230 nan 0.000 0.492 78 c N 5.425 124.062 118.600 0.061 0.000 2.663 78 c HA 0.578 5.156 4.570 0.012 0.000 0.398 78 c C -0.014 174.118 174.090 0.071 0.000 1.356 78 c CA 0.356 56.723 56.329 0.064 0.000 1.629 78 c CB -1.907 40.648 42.510 0.074 0.000 2.402 78 c HN 0.721 nan 8.230 nan 0.000 0.598 79 V N 9.025 128.974 119.914 0.059 0.000 2.888 79 V HA 0.483 4.611 4.120 0.012 0.000 0.309 79 V C -2.132 173.992 176.094 0.050 0.000 1.114 79 V CA -1.358 60.977 62.300 0.060 0.000 0.940 79 V CB 2.751 34.605 31.823 0.051 0.000 1.021 79 V HN 0.703 nan 8.190 nan 0.000 0.426 80 P HA -0.025 nan 4.420 nan 0.000 0.260 80 P C -0.214 177.106 177.300 0.034 0.000 1.172 80 P CA 0.589 63.717 63.100 0.047 0.000 0.760 80 P CB 0.962 32.699 31.700 0.062 0.000 0.773 81 Q N 4.388 124.201 119.800 0.022 0.000 1.990 81 Q HA -0.091 4.256 4.340 0.012 0.000 0.195 81 Q C -0.202 175.808 176.000 0.017 0.000 0.977 81 Q CA 1.714 57.525 55.803 0.014 0.000 0.828 81 Q CB -0.144 28.595 28.738 0.002 0.000 0.896 81 Q HN 0.624 nan 8.270 nan 0.000 0.447 82 D N -1.293 119.117 120.400 0.016 0.000 2.671 82 D HA 0.557 5.204 4.640 0.012 0.000 0.232 82 D C -1.157 175.162 176.300 0.032 0.000 1.114 82 D CA -0.616 53.397 54.000 0.022 0.000 0.858 82 D CB 1.425 42.234 40.800 0.015 0.000 1.544 82 D HN 0.219 nan 8.370 nan 0.000 0.471 83 L N -0.042 121.207 121.223 0.043 0.000 2.301 83 L HA 0.606 4.953 4.340 0.012 0.000 0.264 83 L C 0.042 176.949 176.870 0.062 0.000 1.016 83 L CA -0.995 53.881 54.840 0.061 0.000 0.821 83 L CB 1.960 44.064 42.059 0.074 0.000 1.346 83 L HN 0.413 nan 8.230 nan 0.000 0.429 84 E N 0.921 121.168 120.200 0.079 0.000 2.277 84 E HA 0.451 4.808 4.350 0.012 0.000 0.266 84 E C -2.538 174.115 176.600 0.088 0.000 0.901 84 E CA -1.923 54.523 56.400 0.076 0.000 0.782 84 E CB 2.341 32.087 29.700 0.075 0.000 1.228 84 E HN 0.255 nan 8.360 nan 0.000 0.424 85 P HA 0.169 nan 4.420 nan 0.000 0.277 85 P C -1.035 176.304 177.300 0.064 0.000 1.240 85 P CA -0.521 62.618 63.100 0.066 0.000 0.798 85 P CB 0.572 32.303 31.700 0.051 0.000 0.979 86 L N 2.022 123.269 121.223 0.041 0.000 2.322 86 L HA 0.471 4.819 4.340 0.012 0.000 0.281 86 L C -0.507 176.370 176.870 0.012 0.000 1.014 86 L CA 0.007 54.852 54.840 0.008 0.000 0.815 86 L CB 1.403 43.392 42.059 -0.117 0.000 1.247 86 L HN 0.261 nan 8.230 nan 0.000 0.421 87 T N 6.442 121.010 114.554 0.022 0.000 2.728 87 T HA 0.555 4.913 4.350 0.012 0.000 0.296 87 T C -0.056 174.655 174.700 0.019 0.000 0.940 87 T CA -0.112 62.002 62.100 0.024 0.000 1.013 87 T CB 0.045 68.928 68.868 0.025 0.000 0.912 87 T HN 0.549 nan 8.240 nan 0.000 0.484 88 I N 0.995 121.581 120.570 0.026 0.000 2.693 88 I HA 0.857 5.034 4.170 0.012 0.000 0.303 88 I C -1.124 175.015 176.117 0.036 0.000 1.025 88 I CA -1.597 59.715 61.300 0.021 0.000 1.086 88 I CB 1.646 39.636 38.000 -0.017 0.000 1.268 88 I HN 0.380 nan 8.210 nan 0.000 0.440 89 L N 6.055 127.295 121.223 0.028 0.000 2.346 89 L HA 0.705 5.052 4.340 0.012 0.000 0.276 89 L C -1.349 175.577 176.870 0.093 0.000 1.006 89 L CA -0.313 54.498 54.840 -0.048 0.000 0.817 89 L CB 1.553 43.592 42.059 -0.034 0.000 1.272 89 L HN 0.730 nan 8.230 nan 0.000 0.421 90 Y N 1.906 122.196 120.300 -0.017 0.000 2.597 90 Y HA 0.637 5.194 4.550 0.011 0.000 0.340 90 Y C -1.851 174.005 175.900 -0.072 0.000 1.097 90 Y CA -1.502 56.652 58.100 0.091 0.000 1.037 90 Y CB 0.828 39.450 38.460 0.270 0.000 1.305 90 Y HN 0.493 nan 8.280 nan 0.000 0.463 91 Y N 1.204 121.607 120.300 0.173 0.000 2.330 91 Y HA 0.605 5.163 4.550 0.013 0.000 0.336 91 Y C -0.519 175.468 175.900 0.145 0.000 1.036 91 Y CA -0.932 57.196 58.100 0.047 0.000 1.125 91 Y CB 2.005 40.448 38.460 -0.029 0.000 1.194 91 Y HN 0.512 nan 8.280 nan 0.000 0.469 92 V N 4.444 124.474 119.914 0.195 0.000 2.326 92 V HA 0.526 4.653 4.120 0.012 0.000 0.281 92 V C 0.631 176.789 176.094 0.107 0.000 1.015 92 V CA 0.132 62.522 62.300 0.149 0.000 0.823 92 V CB 0.475 32.369 31.823 0.119 0.000 1.009 92 V HN 1.139 nan 8.190 nan 0.000 0.436 93 G N 5.467 114.326 108.800 0.098 0.000 2.675 93 G HA2 -0.374 3.593 3.960 0.012 0.000 0.312 93 G HA3 -0.374 3.593 3.960 0.012 0.000 0.312 93 G C 0.979 175.936 174.900 0.095 0.000 1.186 93 G CA 1.168 46.310 45.100 0.071 0.000 0.965 93 G HN 0.658 nan 8.290 nan 0.000 0.548 94 R N -0.039 120.516 120.500 0.091 0.000 2.221 94 R HA 0.280 4.627 4.340 0.012 0.000 0.195 94 R C 0.619 177.029 176.300 0.184 0.000 0.956 94 R CA 1.031 57.197 56.100 0.109 0.000 1.064 94 R CB 0.250 30.583 30.300 0.054 0.000 1.049 94 R HN 0.502 nan 8.270 nan 0.000 0.534 95 T N 4.547 119.159 114.554 0.096 0.000 2.814 95 T HA 0.210 4.567 4.350 0.012 0.000 0.297 95 T C -2.528 172.093 174.700 -0.131 0.000 0.956 95 T CA -1.207 60.895 62.100 0.005 0.000 1.123 95 T CB 1.436 70.281 68.868 -0.037 0.000 0.902 95 T HN 0.123 nan 8.240 nan 0.000 0.528 96 P HA 0.248 nan 4.420 nan 0.000 0.275 96 P C -0.698 176.274 177.300 -0.546 0.000 1.227 96 P CA -0.481 62.092 63.100 -0.879 0.000 0.781 96 P CB 0.747 31.889 31.700 -0.931 0.000 0.906 97 K N 1.835 121.834 120.400 -0.668 0.000 2.426 97 K HA 0.423 4.750 4.320 0.012 0.000 0.254 97 K C -1.011 175.158 176.600 -0.719 0.000 0.936 97 K CA -0.951 54.943 56.287 -0.655 0.000 0.801 97 K CB 2.423 34.456 32.500 -0.777 0.000 1.139 97 K HN 0.189 nan 8.250 nan 0.000 0.424 98 V N 3.066 122.735 119.914 -0.407 0.000 2.347 98 V HA 0.289 4.416 4.120 0.012 0.000 0.280 98 V C 0.048 176.051 176.094 -0.151 0.000 1.021 98 V CA -0.534 61.611 62.300 -0.257 0.000 0.847 98 V CB 1.335 33.065 31.823 -0.156 0.000 0.990 98 V HN 0.647 nan 8.190 nan 0.000 0.444 99 E N 2.978 123.146 120.200 -0.054 0.000 2.277 99 E HA 0.448 4.806 4.350 0.012 0.000 0.266 99 E C -1.007 175.625 176.600 0.054 0.000 0.901 99 E CA -0.747 55.684 56.400 0.051 0.000 0.782 99 E CB 2.785 32.608 29.700 0.205 0.000 1.228 99 E HN 0.663 nan 8.360 nan 0.000 0.424 100 Q N 3.353 123.180 119.800 0.045 0.000 2.368 100 Q HA 0.334 4.681 4.340 0.012 0.000 0.263 100 Q C -1.409 174.621 176.000 0.050 0.000 1.009 100 Q CA -0.491 55.337 55.803 0.041 0.000 0.818 100 Q CB 0.624 29.379 28.738 0.028 0.000 1.239 100 Q HN 0.437 nan 8.270 nan 0.000 0.464 101 L N 3.485 124.741 121.223 0.055 0.000 2.257 101 L HA 0.393 4.740 4.340 0.012 0.000 0.290 101 L C 0.390 177.297 176.870 0.062 0.000 1.044 101 L CA -0.710 54.167 54.840 0.063 0.000 0.810 101 L CB 1.167 43.274 42.059 0.079 0.000 1.193 101 L HN 0.651 nan 8.230 nan 0.000 0.425 102 S N 2.303 118.039 115.700 0.060 0.000 2.593 102 S HA 0.206 4.683 4.470 0.012 0.000 0.269 102 S C 0.536 175.183 174.600 0.078 0.000 1.334 102 S CA -0.686 57.550 58.200 0.061 0.000 1.015 102 S CB 0.678 63.908 63.200 0.050 0.000 0.912 102 S HN 0.755 nan 8.310 nan 0.000 0.541 103 N N 0.048 118.796 118.700 0.081 0.000 2.727 103 N HA -0.121 4.626 4.740 0.012 0.000 0.251 103 N C -0.083 175.504 175.510 0.129 0.000 1.040 103 N CA 0.836 53.943 53.050 0.095 0.000 0.712 103 N CB -1.084 37.453 38.487 0.082 0.000 0.912 103 N HN 0.639 nan 8.380 nan 0.000 0.545 104 M N -1.343 118.347 119.600 0.149 0.000 2.730 104 M HA 0.164 4.651 4.480 0.012 0.000 0.258 104 M C 0.407 176.894 176.300 0.311 0.000 1.279 104 M CA 0.706 56.138 55.300 0.220 0.000 1.183 104 M CB 0.548 33.234 32.600 0.143 0.000 1.291 104 M HN -0.060 nan 8.290 nan 0.000 0.518 105 V N 1.788 121.848 119.914 0.243 0.000 2.384 105 V HA 0.320 4.447 4.120 0.012 0.000 0.287 105 V C 0.028 176.211 176.094 0.149 0.000 1.020 105 V CA -0.946 61.493 62.300 0.232 0.000 0.850 105 V CB 2.046 34.012 31.823 0.240 0.000 0.987 105 V HN -0.080 nan 8.190 nan 0.000 0.436 106 V N 5.732 125.724 119.914 0.130 0.000 2.637 106 V HA 0.255 4.382 4.120 0.012 0.000 0.296 106 V C 0.975 177.105 176.094 0.060 0.000 1.046 106 V CA 0.051 62.404 62.300 0.088 0.000 1.066 106 V CB 1.049 32.922 31.823 0.084 0.000 0.968 106 V HN 0.916 nan 8.190 nan 0.000 0.483 107 K N 1.591 122.005 120.400 0.023 0.000 2.502 107 K HA 0.214 4.541 4.320 0.012 0.000 0.211 107 K C 0.205 176.762 176.600 -0.071 0.000 1.259 107 K CA 0.314 56.587 56.287 -0.023 0.000 0.983 107 K CB 1.163 33.662 32.500 -0.002 0.000 1.054 107 K HN 0.796 nan 8.250 nan 0.000 0.572 108 S N -0.280 115.396 115.700 -0.040 0.000 2.541 108 S HA 0.543 5.020 4.470 0.012 0.000 0.271 108 S C -0.615 173.973 174.600 -0.020 0.000 1.133 108 S CA -0.948 57.225 58.200 -0.046 0.000 0.876 108 S CB 1.719 64.899 63.200 -0.033 0.000 1.105 108 S HN 0.094 nan 8.310 nan 0.000 0.470 109 c N 2.040 120.628 118.600 -0.020 0.000 2.614 109 c HA 0.918 5.496 4.570 0.012 0.000 0.320 109 c C 0.049 174.143 174.090 0.005 0.000 1.200 109 c CA -0.761 55.570 56.329 0.003 0.000 1.700 109 c CB 1.290 43.804 42.510 0.007 0.000 2.275 109 c HN 1.148 nan 8.230 nan 0.000 0.492 110 K N -0.077 120.332 120.400 0.015 0.000 2.372 110 K HA 0.809 5.136 4.320 0.012 0.000 0.251 110 K C -1.644 174.969 176.600 0.022 0.000 1.055 110 K CA -0.501 55.793 56.287 0.011 0.000 0.879 110 K CB 1.008 33.513 32.500 0.008 0.000 1.384 110 K HN 0.558 nan 8.250 nan 0.000 0.465 111 c N 1.694 120.304 118.600 0.017 0.000 2.291 111 c HA 0.542 5.119 4.570 0.012 0.000 0.322 111 c C -0.315 173.796 174.090 0.035 0.000 1.205 111 c CA -0.305 56.041 56.329 0.028 0.000 1.495 111 c CB 0.021 42.543 42.510 0.020 0.000 2.127 111 c HN 0.730 nan 8.230 nan 0.000 0.452 112 S N 0.000 115.729 115.700 0.048 0.000 2.498 112 S HA 0.000 4.477 4.470 0.012 0.000 0.327 112 S CA 0.000 58.236 58.200 0.061 0.000 1.107 112 S CB 0.000 63.228 63.200 0.046 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517