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 3gbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVSSPKIQVY SHYPGEYGKE NTLIcYVSGF HPPDISIELL KNGEVIADAQ DATA SEQUENCE QTDLAFEKGW QFHLTKSVSF KPEKSDEYSc SVRHMSKTKK IVWESNM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.679 176.600 0.132 0.000 0.988 1 K CA 0.000 56.327 56.287 0.067 0.000 0.838 1 K CB 0.000 32.532 32.500 0.054 0.000 1.064 2 V N 2.496 122.506 119.914 0.161 0.000 2.513 2 V HA 0.538 4.582 4.120 -0.126 0.000 0.299 2 V C -0.801 175.444 176.094 0.252 0.000 1.035 2 V CA -0.406 62.025 62.300 0.218 0.000 0.889 2 V CB 1.462 33.374 31.823 0.148 0.000 0.988 2 V HN 0.560 nan 8.190 nan 0.000 0.440 3 S N 2.507 118.389 115.700 0.303 0.000 2.548 3 S HA 0.598 4.993 4.470 -0.126 0.000 0.276 3 S C -0.625 174.078 174.600 0.172 0.000 1.129 3 S CA -0.657 57.660 58.200 0.195 0.000 0.931 3 S CB 1.829 65.100 63.200 0.118 0.000 1.068 3 S HN 0.506 nan 8.310 nan 0.000 0.480 4 S N 3.747 119.520 115.700 0.121 0.000 2.576 4 S HA 0.454 4.848 4.470 -0.126 0.000 0.276 4 S C -2.269 172.316 174.600 -0.026 0.000 1.339 4 S CA -0.740 57.502 58.200 0.071 0.000 1.039 4 S CB 0.088 63.339 63.200 0.086 0.000 0.902 4 S HN 0.709 nan 8.310 nan 0.000 0.516 5 P HA 0.103 nan 4.420 nan 0.000 0.268 5 P C -0.696 176.598 177.300 -0.011 0.000 1.205 5 P CA -0.238 62.824 63.100 -0.063 0.000 0.771 5 P CB 0.373 31.936 31.700 -0.228 0.000 0.858 6 K N 3.346 123.758 120.400 0.020 0.000 2.276 6 K HA 0.378 4.622 4.320 -0.126 0.000 0.283 6 K C -0.589 176.026 176.600 0.025 0.000 1.044 6 K CA -0.434 55.871 56.287 0.031 0.000 0.944 6 K CB 0.056 32.584 32.500 0.047 0.000 1.012 6 K HN 0.407 nan 8.250 nan 0.000 0.472 7 I N 4.443 125.038 120.570 0.041 0.000 2.410 7 I HA 0.192 4.287 4.170 -0.126 0.000 0.286 7 I C -0.751 175.433 176.117 0.111 0.000 1.009 7 I CA -0.621 60.707 61.300 0.047 0.000 1.111 7 I CB 1.908 39.917 38.000 0.015 0.000 1.262 7 I HN 0.538 nan 8.210 nan 0.000 0.443 8 Q N 5.172 125.081 119.800 0.181 0.000 2.325 8 Q HA 0.552 4.816 4.340 -0.126 0.000 0.270 8 Q C -1.203 174.992 176.000 0.326 0.000 1.020 8 Q CA -0.589 55.378 55.803 0.272 0.000 0.785 8 Q CB 3.567 32.505 28.738 0.334 0.000 1.259 8 Q HN 0.489 nan 8.270 nan 0.000 0.452 9 V N 5.100 125.193 119.914 0.298 0.000 2.417 9 V HA 0.728 4.773 4.120 -0.126 0.000 0.291 9 V C -1.710 174.643 176.094 0.433 0.000 1.024 9 V CA -0.246 62.183 62.300 0.214 0.000 0.861 9 V CB 0.632 32.551 31.823 0.160 0.000 0.985 9 V HN 0.739 nan 8.190 nan 0.000 0.436 10 Y N 2.711 123.110 120.300 0.165 0.000 2.670 10 Y HA 0.835 5.295 4.550 -0.150 0.000 0.334 10 Y C -0.324 175.581 175.900 0.009 0.000 1.185 10 Y CA -0.802 57.447 58.100 0.248 0.000 1.053 10 Y CB 0.963 39.523 38.460 0.168 0.000 1.298 10 Y HN 0.634 nan 8.280 nan 0.000 0.459 11 S N -0.938 114.949 115.700 0.312 0.000 2.651 11 S HA 0.295 4.689 4.470 -0.126 0.000 0.291 11 S C 0.332 175.072 174.600 0.233 0.000 1.141 11 S CA -0.377 57.898 58.200 0.126 0.000 1.027 11 S CB 1.318 64.662 63.200 0.239 0.000 1.043 11 S HN 0.994 nan 8.310 nan 0.000 0.530 12 H N 0.439 119.490 119.070 -0.031 0.000 2.363 12 H HA 0.070 4.626 4.556 -0.001 0.000 0.301 12 H C -0.396 174.649 175.328 -0.473 0.000 1.074 12 H CA 1.130 57.026 56.048 -0.254 0.000 1.354 12 H CB 0.109 29.633 29.762 -0.397 0.000 1.397 12 H HN 0.671 nan 8.280 nan 0.000 0.516 13 Y N -0.338 120.025 120.300 0.106 0.000 2.621 13 Y HA 0.330 4.831 4.550 -0.082 0.000 0.334 13 Y C -2.024 173.933 175.900 0.096 0.000 1.074 13 Y CA -3.036 55.078 58.100 0.024 0.000 1.149 13 Y CB 0.576 39.033 38.460 -0.005 0.000 1.302 13 Y HN 0.076 nan 8.280 nan 0.000 0.501 14 P HA -0.016 nan 4.420 nan 0.000 0.261 14 P C 0.042 177.452 177.300 0.182 0.000 1.173 14 P CA 0.305 63.506 63.100 0.169 0.000 0.760 14 P CB 0.360 32.119 31.700 0.098 0.000 0.783 15 G N 3.256 112.201 108.800 0.242 0.000 3.506 15 G HA2 0.109 3.994 3.960 -0.126 0.000 0.268 15 G HA3 0.109 3.994 3.960 -0.126 0.000 0.268 15 G C -0.146 174.799 174.900 0.075 0.000 0.959 15 G CA -0.364 44.928 45.100 0.321 0.000 1.823 15 G HN 0.444 nan 8.290 nan 0.000 0.615 16 E N 0.701 120.888 120.200 -0.022 0.000 2.343 16 E HA 0.212 4.487 4.350 -0.126 0.000 0.269 16 E C -0.670 175.888 176.600 -0.070 0.000 1.047 16 E CA -0.598 55.715 56.400 -0.145 0.000 0.874 16 E CB 1.208 30.867 29.700 -0.069 0.000 1.033 16 E HN 0.381 nan 8.360 nan 0.000 0.409 17 Y N 0.621 120.947 120.300 0.043 0.000 2.497 17 Y HA 0.208 4.688 4.550 -0.117 0.000 0.334 17 Y C 1.744 177.642 175.900 -0.003 0.000 1.199 17 Y CA 0.684 58.802 58.100 0.029 0.000 1.425 17 Y CB 0.524 39.010 38.460 0.044 0.000 1.291 17 Y HN 0.872 nan 8.280 nan 0.000 0.562 18 G N 1.859 110.754 108.800 0.159 0.000 2.212 18 G HA2 -0.325 3.560 3.960 -0.126 0.000 0.266 18 G HA3 -0.325 3.560 3.960 -0.126 0.000 0.266 18 G C 0.301 175.205 174.900 0.006 0.000 0.978 18 G CA 0.162 45.298 45.100 0.060 0.000 0.632 18 G HN 0.518 nan 8.290 nan 0.000 0.537 19 K N 0.967 121.359 120.400 -0.013 0.000 2.234 19 K HA 0.439 4.683 4.320 -0.126 0.000 0.282 19 K C 0.346 176.886 176.600 -0.101 0.000 1.039 19 K CA -0.504 55.754 56.287 -0.048 0.000 0.928 19 K CB 1.008 33.485 32.500 -0.039 0.000 1.039 19 K HN 0.290 nan 8.250 nan 0.000 0.470 20 E N 2.676 122.830 120.200 -0.076 0.000 2.452 20 E HA -0.070 4.204 4.350 -0.126 0.000 0.261 20 E C -0.511 176.064 176.600 -0.042 0.000 0.987 20 E CA 0.605 56.962 56.400 -0.071 0.000 0.926 20 E CB 0.342 30.023 29.700 -0.030 0.000 0.934 20 E HN 0.451 nan 8.360 nan 0.000 0.452 21 N N 1.683 120.367 118.700 -0.028 0.000 3.106 21 N HA 0.401 5.065 4.740 -0.126 0.000 0.253 21 N C -1.761 173.914 175.510 0.276 0.000 1.506 21 N CA -0.524 52.602 53.050 0.127 0.000 0.876 21 N CB 1.780 40.257 38.487 -0.016 0.000 1.452 21 N HN 0.404 nan 8.380 nan 0.000 0.542 22 T N 1.141 115.887 114.554 0.319 0.000 2.812 22 T HA 0.457 4.732 4.350 -0.126 0.000 0.282 22 T C -0.660 173.958 174.700 -0.135 0.000 0.990 22 T CA -0.400 61.773 62.100 0.121 0.000 0.960 22 T CB 1.252 70.125 68.868 0.008 0.000 0.948 22 T HN 0.359 nan 8.240 nan 0.000 0.438 23 L N 5.029 125.871 121.223 -0.635 0.000 2.276 23 L HA 0.654 4.919 4.340 -0.126 0.000 0.286 23 L C -1.141 175.336 176.870 -0.655 0.000 1.061 23 L CA -0.158 54.016 54.840 -1.111 0.000 0.807 23 L CB 0.040 41.041 42.059 -1.762 0.000 1.177 23 L HN 0.598 nan 8.230 nan 0.000 0.429 24 I N 4.784 124.951 120.570 -0.672 0.000 2.509 24 I HA 0.375 4.469 4.170 -0.126 0.000 0.293 24 I C -0.958 174.773 176.117 -0.643 0.000 1.020 24 I CA -0.553 60.361 61.300 -0.643 0.000 1.088 24 I CB 1.945 39.457 38.000 -0.813 0.000 1.267 24 I HN 0.590 nan 8.210 nan 0.000 0.430 25 c N 6.485 124.871 118.600 -0.357 0.000 2.322 25 c HA 0.508 5.003 4.570 -0.126 0.000 0.324 25 c C -0.884 173.209 174.090 0.005 0.000 1.249 25 c CA -0.492 55.733 56.329 -0.173 0.000 1.453 25 c CB 0.167 42.604 42.510 -0.122 0.000 2.145 25 c HN 0.710 nan 8.230 nan 0.000 0.466 26 Y N 5.484 125.789 120.300 0.009 0.000 2.331 26 Y HA 0.697 5.178 4.550 -0.115 0.000 0.338 26 Y C -0.654 175.309 175.900 0.105 0.000 0.992 26 Y CA -0.443 57.723 58.100 0.110 0.000 1.121 26 Y CB 1.312 39.918 38.460 0.243 0.000 1.184 26 Y HN 0.522 nan 8.280 nan 0.000 0.469 27 V N 6.198 125.889 119.914 -0.372 0.000 2.531 27 V HA 0.674 4.719 4.120 -0.126 0.000 0.301 27 V C -0.771 175.211 176.094 -0.186 0.000 1.034 27 V CA -0.418 61.747 62.300 -0.226 0.000 0.865 27 V CB 1.284 32.988 31.823 -0.199 0.000 0.995 27 V HN 0.861 nan 8.190 nan 0.000 0.424 28 S N 2.028 117.699 115.700 -0.048 0.000 2.638 28 S HA 0.817 5.211 4.470 -0.126 0.000 0.274 28 S C 0.531 175.137 174.600 0.009 0.000 1.157 28 S CA 0.001 58.184 58.200 -0.027 0.000 0.826 28 S CB 1.761 64.831 63.200 -0.218 0.000 1.139 28 S HN 2.292 nan 8.310 nan 0.000 0.474 29 G N 0.361 109.001 108.800 -0.267 0.000 2.153 29 G HA2 -0.198 3.687 3.960 -0.126 0.000 0.252 29 G HA3 -0.198 3.687 3.960 -0.126 0.000 0.252 29 G C -0.216 174.500 174.900 -0.306 0.000 0.994 29 G CA 0.512 45.408 45.100 -0.340 0.000 0.698 29 G HN 1.621 nan 8.290 nan 0.000 0.521 30 F N -0.269 119.520 119.950 -0.268 0.000 2.394 30 F HA 0.810 5.260 4.527 -0.128 0.000 0.340 30 F C 0.282 176.022 175.800 -0.102 0.000 1.105 30 F CA -1.709 56.097 58.000 -0.322 0.000 1.124 30 F CB 0.746 39.408 39.000 -0.564 0.000 1.145 30 F HN 0.180 nan 8.300 nan 0.000 0.505 31 H N 3.167 122.371 119.070 0.222 0.000 2.689 31 H HA 0.364 4.845 4.556 -0.125 0.000 0.346 31 H C -2.532 173.022 175.328 0.377 0.000 1.037 31 H CA -2.203 54.000 56.048 0.258 0.000 1.234 31 H CB 2.401 32.285 29.762 0.203 0.000 1.572 31 H HN 0.474 nan 8.280 nan 0.000 0.524 32 P HA 0.084 nan 4.420 nan 0.000 0.276 32 P C -2.558 174.886 177.300 0.240 0.000 1.261 32 P CA -2.060 61.173 63.100 0.223 0.000 0.800 32 P CB 0.762 32.491 31.700 0.048 0.000 1.066 33 P HA 0.138 nan 4.420 nan 0.000 0.232 33 P C -0.600 176.646 177.300 -0.091 0.000 1.738 33 P CA 0.740 63.589 63.100 -0.418 0.000 0.948 33 P CB -0.482 30.320 31.700 -1.496 0.000 1.943 34 D N 1.159 121.622 120.400 0.105 0.000 2.479 34 D HA 0.474 5.038 4.640 -0.126 0.000 0.246 34 D C -1.110 175.218 176.300 0.048 0.000 1.336 34 D CA -0.414 53.596 54.000 0.017 0.000 0.967 34 D CB 1.013 41.790 40.800 -0.038 0.000 1.275 34 D HN 0.110 nan 8.370 nan 0.000 0.577 35 I N 1.476 122.014 120.570 -0.053 0.000 2.918 35 I HA 0.418 4.513 4.170 -0.126 0.000 0.301 35 I C -1.303 174.724 176.117 -0.149 0.000 1.312 35 I CA -0.356 60.853 61.300 -0.150 0.000 1.007 35 I CB 2.024 39.704 38.000 -0.533 0.000 1.281 35 I HN 0.343 nan 8.210 nan 0.000 0.440 36 S N 6.084 121.701 115.700 -0.138 0.000 2.548 36 S HA 0.797 5.192 4.470 -0.126 0.000 0.286 36 S C -1.066 173.459 174.600 -0.124 0.000 1.098 36 S CA -0.672 57.459 58.200 -0.115 0.000 0.930 36 S CB 1.833 64.987 63.200 -0.076 0.000 1.070 36 S HN 0.443 nan 8.310 nan 0.000 0.480 37 I N 1.696 122.200 120.570 -0.110 0.000 2.545 37 I HA 0.573 4.668 4.170 -0.126 0.000 0.292 37 I C -0.649 175.424 176.117 -0.074 0.000 1.040 37 I CA -0.555 60.684 61.300 -0.101 0.000 1.068 37 I CB 2.042 39.974 38.000 -0.114 0.000 1.251 37 I HN 0.576 nan 8.210 nan 0.000 0.424 38 E N 6.138 126.300 120.200 -0.063 0.000 2.293 38 E HA 0.555 4.829 4.350 -0.126 0.000 0.270 38 E C -1.218 175.353 176.600 -0.049 0.000 0.879 38 E CA -0.742 55.628 56.400 -0.050 0.000 0.756 38 E CB 3.151 32.828 29.700 -0.037 0.000 1.208 38 E HN 0.446 nan 8.360 nan 0.000 0.428 39 L N 2.996 124.188 121.223 -0.052 0.000 2.275 39 L HA 0.487 4.752 4.340 -0.126 0.000 0.288 39 L C -0.198 176.667 176.870 -0.008 0.000 1.046 39 L CA -0.566 54.243 54.840 -0.052 0.000 0.805 39 L CB 0.559 42.556 42.059 -0.103 0.000 1.193 39 L HN 0.220 nan 8.230 nan 0.000 0.426 40 L N 3.796 125.033 121.223 0.024 0.000 2.346 40 L HA 0.574 4.838 4.340 -0.126 0.000 0.274 40 L C -0.315 176.601 176.870 0.075 0.000 1.007 40 L CA -0.705 54.157 54.840 0.036 0.000 0.818 40 L CB 2.084 44.152 42.059 0.015 0.000 1.284 40 L HN 0.519 nan 8.230 nan 0.000 0.424 41 K N 2.862 123.281 120.400 0.032 0.000 2.394 41 K HA 0.276 4.521 4.320 -0.126 0.000 0.260 41 K C -0.423 176.105 176.600 -0.120 0.000 0.967 41 K CA -0.510 55.719 56.287 -0.097 0.000 0.855 41 K CB 0.723 33.238 32.500 0.025 0.000 1.101 41 K HN 0.647 nan 8.250 nan 0.000 0.433 42 N N 3.225 121.817 118.700 -0.181 0.000 2.716 42 N HA -0.225 4.440 4.740 -0.126 0.000 0.250 42 N C 0.520 175.999 175.510 -0.053 0.000 1.033 42 N CA 1.571 54.557 53.050 -0.106 0.000 0.727 42 N CB -1.333 37.096 38.487 -0.097 0.000 0.950 42 N HN 1.104 nan 8.380 nan 0.000 0.541 43 G N -1.273 107.505 108.800 -0.037 0.000 2.179 43 G HA2 -0.318 3.566 3.960 -0.126 0.000 0.260 43 G HA3 -0.318 3.566 3.960 -0.126 0.000 0.260 43 G C -0.254 174.638 174.900 -0.013 0.000 0.977 43 G CA 0.611 45.700 45.100 -0.017 0.000 0.641 43 G HN 0.576 nan 8.290 nan 0.000 0.533 44 E N -0.064 120.128 120.200 -0.014 0.000 2.183 44 E HA 0.504 4.778 4.350 -0.126 0.000 0.271 44 E C 0.305 176.908 176.600 0.004 0.000 0.919 44 E CA -1.025 55.371 56.400 -0.006 0.000 0.781 44 E CB 2.520 32.217 29.700 -0.005 0.000 1.140 44 E HN 0.082 nan 8.360 nan 0.000 0.402 45 V N 4.314 124.229 119.914 0.001 0.000 2.557 45 V HA -0.066 3.979 4.120 -0.126 0.000 0.301 45 V C 0.431 176.531 176.094 0.011 0.000 1.026 45 V CA 0.597 62.898 62.300 0.001 0.000 1.137 45 V CB -0.317 31.502 31.823 -0.007 0.000 0.917 45 V HN 0.549 nan 8.190 nan 0.000 0.484 46 I N 4.840 125.419 120.570 0.016 0.000 2.416 46 I HA 0.416 4.511 4.170 -0.126 0.000 0.288 46 I C 0.849 176.969 176.117 0.005 0.000 1.051 46 I CA 0.070 61.385 61.300 0.025 0.000 1.375 46 I CB 0.934 38.959 38.000 0.041 0.000 1.407 46 I HN 0.716 nan 8.210 nan 0.000 0.516 47 A N 4.172 126.998 122.820 0.010 0.000 2.351 47 A HA 0.245 4.490 4.320 -0.126 0.000 0.257 47 A C 0.694 178.276 177.584 -0.003 0.000 1.087 47 A CA -0.045 51.993 52.037 0.001 0.000 0.798 47 A CB 0.202 19.205 19.000 0.005 0.000 1.033 47 A HN 0.910 nan 8.150 nan 0.000 0.488 48 D N -1.664 118.731 120.400 -0.009 0.000 2.907 48 D HA -0.120 4.444 4.640 -0.126 0.000 0.226 48 D C 0.219 176.507 176.300 -0.022 0.000 1.141 48 D CA 1.248 55.241 54.000 -0.012 0.000 0.779 48 D CB -1.409 39.389 40.800 -0.005 0.000 1.095 48 D HN 1.092 nan 8.370 nan 0.000 0.430 49 A N 0.260 123.061 122.820 -0.031 0.000 2.371 49 A HA 0.539 4.784 4.320 -0.126 0.000 0.257 49 A C 0.416 177.974 177.584 -0.043 0.000 1.089 49 A CA -0.114 51.894 52.037 -0.049 0.000 0.794 49 A CB 0.677 19.640 19.000 -0.061 0.000 1.029 49 A HN 0.189 nan 8.150 nan 0.000 0.488 50 Q N 0.673 120.443 119.800 -0.050 0.000 2.337 50 Q HA 0.405 4.669 4.340 -0.126 0.000 0.266 50 Q C -0.986 174.991 176.000 -0.038 0.000 1.023 50 Q CA -0.362 55.418 55.803 -0.038 0.000 0.829 50 Q CB 2.236 30.954 28.738 -0.033 0.000 1.306 50 Q HN 0.830 nan 8.270 nan 0.000 0.449 51 Q N 1.201 120.986 119.800 -0.025 0.000 2.330 51 Q HA 0.365 4.629 4.340 -0.126 0.000 0.269 51 Q C -0.571 175.431 176.000 0.003 0.000 1.022 51 Q CA -0.410 55.383 55.803 -0.016 0.000 0.796 51 Q CB 1.497 30.221 28.738 -0.023 0.000 1.271 51 Q HN 0.775 nan 8.270 nan 0.000 0.450 52 T N 0.811 115.379 114.554 0.023 0.000 2.795 52 T HA 0.079 4.354 4.350 -0.126 0.000 0.314 52 T C 0.131 174.853 174.700 0.036 0.000 1.069 52 T CA -0.599 61.525 62.100 0.041 0.000 1.071 52 T CB 0.404 69.322 68.868 0.083 0.000 0.988 52 T HN 0.466 nan 8.240 nan 0.000 0.543 53 D N 0.574 120.994 120.400 0.034 0.000 2.382 53 D HA 0.173 4.737 4.640 -0.126 0.000 0.240 53 D C 0.283 176.605 176.300 0.035 0.000 1.146 53 D CA -0.510 53.508 54.000 0.031 0.000 0.897 53 D CB 0.340 41.157 40.800 0.029 0.000 1.197 53 D HN 0.526 nan 8.370 nan 0.000 0.432 54 L N 1.643 122.893 121.223 0.046 0.000 2.584 54 L HA 0.199 4.463 4.340 -0.126 0.000 0.272 54 L C -0.154 176.743 176.870 0.045 0.000 1.195 54 L CA 0.061 54.946 54.840 0.075 0.000 0.920 54 L CB -0.275 41.848 42.059 0.106 0.000 1.173 54 L HN 0.393 nan 8.230 nan 0.000 0.489 55 A N 5.360 128.127 122.820 -0.089 0.000 2.303 55 A HA 0.659 4.904 4.320 -0.126 0.000 0.317 55 A C -1.074 176.444 177.584 -0.110 0.000 1.149 55 A CA -0.441 51.460 52.037 -0.228 0.000 0.822 55 A CB 0.567 19.127 19.000 -0.735 0.000 1.131 55 A HN 0.651 nan 8.150 nan 0.000 0.493 56 F N 0.764 120.547 119.950 -0.278 0.000 2.562 56 F HA 0.574 5.025 4.527 -0.126 0.000 0.319 56 F C -0.564 175.047 175.800 -0.315 0.000 1.154 56 F CA -0.597 57.133 58.000 -0.451 0.000 0.931 56 F CB 1.747 40.507 39.000 -0.401 0.000 1.198 56 F HN 0.683 nan 8.300 nan 0.000 0.444 57 E N 4.436 124.185 120.200 -0.752 0.000 2.266 57 E HA 0.438 4.712 4.350 -0.126 0.000 0.268 57 E C -0.701 175.560 176.600 -0.565 0.000 0.879 57 E CA -0.908 55.167 56.400 -0.542 0.000 0.762 57 E CB 1.419 30.995 29.700 -0.208 0.000 1.199 57 E HN 0.389 nan 8.360 nan 0.000 0.422 58 K N 1.077 121.278 120.400 -0.331 0.000 3.016 58 K HA -0.244 4.000 4.320 -0.126 0.000 0.262 58 K C 0.619 177.200 176.600 -0.032 0.000 1.043 58 K CA 1.072 57.309 56.287 -0.083 0.000 0.761 58 K CB -2.166 30.428 32.500 0.156 0.000 1.230 58 K HN 1.105 nan 8.250 nan 0.000 0.485 59 G N -0.795 107.748 108.800 -0.429 0.000 2.168 59 G HA2 -0.311 3.574 3.960 -0.126 0.000 0.263 59 G HA3 -0.311 3.574 3.960 -0.126 0.000 0.263 59 G C 0.381 175.348 174.900 0.113 0.000 0.977 59 G CA 1.080 46.055 45.100 -0.209 0.000 0.659 59 G HN 0.740 nan 8.290 nan 0.000 0.533 60 W N -1.788 119.333 121.300 -0.298 0.000 2.166 60 W HA 0.404 4.989 4.660 -0.125 0.000 0.196 60 W C -0.015 176.558 176.519 0.091 0.000 0.895 60 W CA 0.466 57.858 57.345 0.079 0.000 1.069 60 W CB 0.157 29.658 29.460 0.069 0.000 0.798 60 W HN 0.316 nan 8.180 nan 0.000 0.647 61 Q N 1.675 120.853 119.800 -1.037 0.000 2.333 61 Q HA 0.415 4.680 4.340 -0.126 0.000 0.265 61 Q C -1.940 173.633 176.000 -0.712 0.000 0.989 61 Q CA -0.450 54.673 55.803 -1.133 0.000 0.842 61 Q CB 1.515 29.403 28.738 -1.417 0.000 1.262 61 Q HN -0.078 nan 8.270 nan 0.000 0.451 62 F N 2.939 122.623 119.950 -0.444 0.000 2.425 62 F HA 0.398 4.849 4.527 -0.127 0.000 0.331 62 F C 0.158 175.669 175.800 -0.483 0.000 1.085 62 F CA -0.296 57.422 58.000 -0.470 0.000 1.028 62 F CB 1.197 39.710 39.000 -0.811 0.000 1.177 62 F HN 0.618 nan 8.300 nan 0.000 0.487 63 H N 0.630 119.683 119.070 -0.028 0.000 3.046 63 H HA 0.811 5.294 4.556 -0.123 0.000 0.361 63 H C -2.095 173.301 175.328 0.114 0.000 1.235 63 H CA -1.158 54.884 56.048 -0.011 0.000 1.146 63 H CB 1.230 30.902 29.762 -0.150 0.000 1.859 63 H HN 0.603 nan 8.280 nan 0.000 0.548 64 L N 1.685 123.018 121.223 0.184 0.000 2.434 64 L HA 0.595 4.860 4.340 -0.126 0.000 0.260 64 L C -0.910 176.032 176.870 0.120 0.000 0.983 64 L CA -0.743 54.182 54.840 0.142 0.000 0.820 64 L CB 2.958 45.065 42.059 0.080 0.000 1.361 64 L HN 0.880 nan 8.230 nan 0.000 0.410 65 T N 1.815 116.462 114.554 0.155 0.000 2.812 65 T HA 0.387 4.661 4.350 -0.126 0.000 0.282 65 T C -0.779 173.938 174.700 0.028 0.000 0.990 65 T CA -0.579 61.604 62.100 0.138 0.000 0.960 65 T CB 1.946 70.936 68.868 0.204 0.000 0.948 65 T HN 0.357 nan 8.240 nan 0.000 0.438 66 K N 2.153 122.535 120.400 -0.030 0.000 2.270 66 K HA 0.704 4.948 4.320 -0.126 0.000 0.255 66 K C -0.647 175.876 176.600 -0.129 0.000 0.936 66 K CA -0.541 55.703 56.287 -0.072 0.000 0.809 66 K CB 0.956 33.408 32.500 -0.080 0.000 1.131 66 K HN 0.739 nan 8.250 nan 0.000 0.427 67 S N 1.348 116.969 115.700 -0.132 0.000 2.588 67 S HA 0.750 5.145 4.470 -0.126 0.000 0.275 67 S C -1.412 173.095 174.600 -0.154 0.000 1.130 67 S CA -0.812 57.277 58.200 -0.185 0.000 0.855 67 S CB 1.986 65.076 63.200 -0.183 0.000 1.116 67 S HN 0.414 nan 8.310 nan 0.000 0.472 68 V N 0.384 120.187 119.914 -0.185 0.000 3.147 68 V HA 0.667 4.712 4.120 -0.126 0.000 0.299 68 V C -0.335 175.700 176.094 -0.099 0.000 1.302 68 V CA -0.470 61.757 62.300 -0.122 0.000 1.015 68 V CB 2.163 33.920 31.823 -0.108 0.000 1.086 68 V HN 1.221 nan 8.190 nan 0.000 0.437 69 S N 4.187 119.879 115.700 -0.014 0.000 2.562 69 S HA 0.646 5.040 4.470 -0.126 0.000 0.281 69 S C -0.747 173.938 174.600 0.141 0.000 1.333 69 S CA -0.011 58.228 58.200 0.065 0.000 1.052 69 S CB 0.060 63.290 63.200 0.050 0.000 0.884 69 S HN 1.154 nan 8.310 nan 0.000 0.506 70 F N 2.124 121.970 119.950 -0.173 0.000 2.685 70 F HA 0.690 5.130 4.527 -0.146 0.000 0.315 70 F C -1.048 174.657 175.800 -0.158 0.000 1.126 70 F CA -1.753 56.114 58.000 -0.222 0.000 0.950 70 F CB 1.341 40.036 39.000 -0.509 0.000 1.360 70 F HN 0.468 nan 8.300 nan 0.000 0.469 71 K N 3.505 123.715 120.400 -0.316 0.000 2.579 71 K HA 0.431 4.676 4.320 -0.126 0.000 0.225 71 K C -2.993 173.442 176.600 -0.276 0.000 0.992 71 K CA -1.925 54.157 56.287 -0.341 0.000 1.018 71 K CB 1.208 33.648 32.500 -0.100 0.000 1.249 71 K HN 0.462 nan 8.250 nan 0.000 0.489 72 P HA 0.094 nan 4.420 nan 0.000 0.271 72 P C -0.843 176.625 177.300 0.279 0.000 1.220 72 P CA 0.021 63.157 63.100 0.060 0.000 0.768 72 P CB 1.124 32.911 31.700 0.145 0.000 0.848 73 E N 1.736 122.061 120.200 0.209 0.000 2.320 73 E HA 0.182 4.457 4.350 -0.126 0.000 0.264 73 E C 0.896 177.210 176.600 -0.476 0.000 0.923 73 E CA -1.028 55.286 56.400 -0.143 0.000 0.796 73 E CB 1.886 31.540 29.700 -0.076 0.000 1.262 73 E HN 0.370 nan 8.360 nan 0.000 0.428 74 K N 0.662 120.470 120.400 -0.987 0.000 2.074 74 K HA -0.174 4.070 4.320 -0.126 0.000 0.209 74 K C 1.549 177.984 176.600 -0.275 0.000 1.048 74 K CA 2.135 57.909 56.287 -0.857 0.000 0.926 74 K CB -0.026 32.142 32.500 -0.554 0.000 0.713 74 K HN 0.426 nan 8.250 nan 0.000 0.444 75 S N -0.093 115.497 115.700 -0.182 0.000 2.558 75 S HA 0.031 4.425 4.470 -0.126 0.000 0.217 75 S C 0.009 174.571 174.600 -0.064 0.000 0.975 75 S CA -0.201 57.945 58.200 -0.090 0.000 0.912 75 S CB 0.132 63.286 63.200 -0.077 0.000 0.776 75 S HN 0.126 nan 8.310 nan 0.000 0.526 76 D N 2.431 122.796 120.400 -0.058 0.000 2.210 76 D HA 0.261 4.825 4.640 -0.126 0.000 0.249 76 D C -0.447 175.788 176.300 -0.109 0.000 1.078 76 D CA -0.069 53.858 54.000 -0.122 0.000 0.875 76 D CB 1.172 41.870 40.800 -0.170 0.000 1.175 76 D HN 0.429 nan 8.370 nan 0.000 0.440 77 E N 2.667 122.757 120.200 -0.183 0.000 2.134 77 E HA 0.164 4.439 4.350 -0.126 0.000 0.278 77 E C -1.122 175.350 176.600 -0.213 0.000 0.959 77 E CA -0.560 55.798 56.400 -0.069 0.000 0.783 77 E CB 0.566 30.258 29.700 -0.014 0.000 1.095 77 E HN 0.287 nan 8.360 nan 0.000 0.399 78 Y N 1.880 122.343 120.300 0.270 0.000 2.361 78 Y HA 0.327 4.807 4.550 -0.117 0.000 0.332 78 Y C 0.519 176.523 175.900 0.173 0.000 1.101 78 Y CA -0.232 57.986 58.100 0.198 0.000 1.137 78 Y CB 1.932 40.507 38.460 0.191 0.000 1.207 78 Y HN 0.526 nan 8.280 nan 0.000 0.463 79 S N 0.655 116.479 115.700 0.207 0.000 2.596 79 S HA 0.589 4.983 4.470 -0.126 0.000 0.270 79 S C -1.643 172.991 174.600 0.056 0.000 1.155 79 S CA -0.976 57.304 58.200 0.133 0.000 0.827 79 S CB 1.456 64.711 63.200 0.092 0.000 1.130 79 S HN 0.789 nan 8.310 nan 0.000 0.467 80 c N 1.754 120.377 118.600 0.039 0.000 2.322 80 c HA 0.837 5.331 4.570 -0.126 0.000 0.324 80 c C 0.121 174.208 174.090 -0.004 0.000 1.284 80 c CA -0.064 56.262 56.329 -0.005 0.000 1.606 80 c CB 0.468 42.966 42.510 -0.019 0.000 2.251 80 c HN 0.912 nan 8.230 nan 0.000 0.502 81 S N 4.254 119.941 115.700 -0.021 0.000 2.474 81 S HA 0.743 5.138 4.470 -0.126 0.000 0.321 81 S C -0.981 173.592 174.600 -0.045 0.000 1.080 81 S CA -0.401 57.785 58.200 -0.023 0.000 1.106 81 S CB 0.713 63.902 63.200 -0.018 0.000 0.984 81 S HN 0.700 nan 8.310 nan 0.000 0.464 82 V N 6.330 126.215 119.914 -0.049 0.000 2.483 82 V HA 0.533 4.578 4.120 -0.126 0.000 0.297 82 V C 0.020 176.081 176.094 -0.055 0.000 1.027 82 V CA -0.844 61.407 62.300 -0.080 0.000 0.855 82 V CB 1.550 33.306 31.823 -0.112 0.000 0.995 82 V HN 0.811 nan 8.190 nan 0.000 0.424 83 R N 3.700 124.165 120.500 -0.057 0.000 2.295 83 R HA 0.508 4.773 4.340 -0.126 0.000 0.324 83 R C -0.890 175.414 176.300 0.007 0.000 0.968 83 R CA -0.427 55.658 56.100 -0.025 0.000 0.837 83 R CB 0.690 30.969 30.300 -0.035 0.000 1.133 83 R HN 0.933 nan 8.270 nan 0.000 0.450 84 H N 5.725 124.741 119.070 -0.091 0.000 2.856 84 H HA 0.174 4.655 4.556 -0.124 0.000 0.355 84 H C -0.234 175.070 175.328 -0.039 0.000 1.079 84 H CA -0.360 55.637 56.048 -0.086 0.000 1.240 84 H CB 1.154 30.858 29.762 -0.097 0.000 1.701 84 H HN 0.747 nan 8.280 nan 0.000 0.527 85 M N 3.493 122.839 119.600 -0.423 0.000 2.249 85 M HA -0.272 4.132 4.480 -0.126 0.000 0.198 85 M C 0.338 176.564 176.300 -0.123 0.000 0.394 85 M CA 1.108 56.237 55.300 -0.285 0.000 0.427 85 M CB -1.611 30.809 32.600 -0.299 0.000 1.307 85 M HN 0.754 nan 8.290 nan 0.000 0.924 86 S N -2.316 113.329 115.700 -0.092 0.000 3.445 86 S HA -0.191 4.203 4.470 -0.126 0.000 0.319 86 S C -0.045 174.537 174.600 -0.031 0.000 1.209 86 S CA 1.733 59.902 58.200 -0.053 0.000 0.934 86 S CB -1.103 62.068 63.200 -0.048 0.000 0.999 86 S HN 0.735 nan 8.310 nan 0.000 0.582 87 K N 0.999 121.387 120.400 -0.020 0.000 2.376 87 K HA 0.501 4.746 4.320 -0.126 0.000 0.257 87 K C -0.519 176.085 176.600 0.007 0.000 0.939 87 K CA -0.439 55.847 56.287 -0.000 0.000 0.809 87 K CB 1.768 34.277 32.500 0.014 0.000 1.121 87 K HN 0.041 nan 8.250 nan 0.000 0.425 88 T N 2.453 117.008 114.554 0.001 0.000 2.799 88 T HA 0.243 4.518 4.350 -0.126 0.000 0.286 88 T C -0.560 174.142 174.700 0.003 0.000 0.973 88 T CA -0.481 61.617 62.100 -0.003 0.000 1.035 88 T CB 0.773 69.636 68.868 -0.009 0.000 0.932 88 T HN 0.325 nan 8.240 nan 0.000 0.469 89 K N 2.705 123.106 120.400 0.001 0.000 2.323 89 K HA 0.430 4.674 4.320 -0.126 0.000 0.259 89 K C -0.681 175.921 176.600 0.003 0.000 0.947 89 K CA -0.743 55.548 56.287 0.006 0.000 0.819 89 K CB 1.010 33.515 32.500 0.008 0.000 1.109 89 K HN 0.370 nan 8.250 nan 0.000 0.429 90 K N 5.993 126.400 120.400 0.012 0.000 2.235 90 K HA 0.361 4.605 4.320 -0.126 0.000 0.266 90 K C -0.986 175.633 176.600 0.032 0.000 0.980 90 K CA -0.725 55.573 56.287 0.018 0.000 0.849 90 K CB 0.784 33.295 32.500 0.017 0.000 1.098 90 K HN 0.570 nan 8.250 nan 0.000 0.445 91 I N 5.090 125.685 120.570 0.043 0.000 2.410 91 I HA 0.176 4.270 4.170 -0.126 0.000 0.286 91 I C -0.039 176.136 176.117 0.097 0.000 1.009 91 I CA -0.890 60.449 61.300 0.065 0.000 1.111 91 I CB 1.475 39.517 38.000 0.069 0.000 1.262 91 I HN 0.329 nan 8.210 nan 0.000 0.443 92 V N 5.810 125.786 119.914 0.103 0.000 2.572 92 V HA 0.006 4.050 4.120 -0.126 0.000 0.291 92 V C -0.044 176.180 176.094 0.217 0.000 1.039 92 V CA -0.445 61.943 62.300 0.146 0.000 1.055 92 V CB 0.801 32.686 31.823 0.103 0.000 0.969 92 V HN 0.758 nan 8.190 nan 0.000 0.482 93 W N 5.426 126.785 121.300 0.099 0.000 2.489 93 W HA 0.086 4.653 4.660 -0.155 0.000 0.327 93 W C 0.639 177.241 176.519 0.138 0.000 1.436 93 W CA -0.315 57.102 57.345 0.121 0.000 1.315 93 W CB 0.034 29.586 29.460 0.153 0.000 1.373 93 W HN 0.664 nan 8.180 nan 0.000 0.557 94 E N 4.700 124.745 120.200 -0.259 0.000 1.936 94 E HA 0.039 4.314 4.350 -0.126 0.000 0.267 94 E C 1.060 177.249 176.600 -0.685 0.000 1.076 94 E CA 0.136 56.342 56.400 -0.324 0.000 0.870 94 E CB 0.564 30.191 29.700 -0.122 0.000 1.093 94 E HN 0.655 nan 8.360 nan 0.000 0.411 95 S N 3.769 118.926 115.700 -0.905 0.000 2.345 95 S HA -0.122 4.273 4.470 -0.126 0.000 0.219 95 S C 0.934 175.255 174.600 -0.465 0.000 1.031 95 S CA 0.390 57.925 58.200 -1.109 0.000 0.984 95 S CB -0.032 62.531 63.200 -1.062 0.000 0.874 95 S HN 0.703 nan 8.310 nan 0.000 0.451 96 N N 0.966 119.500 118.700 -0.277 0.000 2.776 96 N HA -0.090 4.574 4.740 -0.126 0.000 0.249 96 N C -0.657 174.777 175.510 -0.127 0.000 1.111 96 N CA 1.002 53.959 53.050 -0.155 0.000 0.711 96 N CB -1.130 37.281 38.487 -0.126 0.000 1.065 96 N HN 0.439 nan 8.380 nan 0.000 0.556 97 M N 0.000 119.508 119.600 -0.153 0.000 2.572 97 M HA 0.000 4.405 4.480 -0.126 0.000 0.227 97 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 97 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411