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 2y0s_1_K DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFV SLWQNKLTRY EIARVISARA LQLAMGAPAL IDINNISSTD DATA SEQUENCE VISIAEEEFK RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.058 176.000 0.096 0.000 1.003 11 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 11 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 12 D N 0.895 121.344 120.400 0.082 0.000 2.341 12 D HA 0.208 4.848 4.640 0.000 0.000 0.245 12 D C 1.189 177.563 176.300 0.124 0.000 1.106 12 D CA 0.144 54.196 54.000 0.088 0.000 0.905 12 D CB 1.100 41.935 40.800 0.059 0.000 1.202 12 D HN 0.158 nan 8.370 nan 0.000 0.426 13 L N 0.677 121.987 121.223 0.146 0.000 4.625 13 L HA -0.354 3.986 4.340 0.000 0.000 0.428 13 L C 1.500 178.486 176.870 0.194 0.000 1.129 13 L CA 0.364 55.301 54.840 0.163 0.000 0.978 13 L CB -1.847 40.272 42.059 0.101 0.000 2.043 13 L HN 0.604 nan 8.230 nan 0.000 0.847 14 H N -0.101 119.033 119.070 0.107 0.000 2.355 14 H HA -0.323 4.233 4.556 0.000 0.000 0.282 14 H C 1.683 177.103 175.328 0.153 0.000 1.131 14 H CA 3.069 59.183 56.048 0.110 0.000 1.158 14 H CB -0.181 29.645 29.762 0.107 0.000 1.351 14 H HN 0.577 nan 8.280 nan 0.000 0.469 15 F N 0.409 120.439 119.950 0.133 0.000 2.179 15 F HA -0.007 4.520 4.527 0.000 0.000 0.292 15 F C 2.020 177.878 175.800 0.096 0.000 1.089 15 F CA 1.223 59.277 58.000 0.090 0.000 1.295 15 F CB -0.414 38.650 39.000 0.107 0.000 1.041 15 F HN 0.090 nan 8.300 nan 0.000 0.487 16 N N 0.859 119.512 118.700 -0.079 0.000 2.348 16 N HA -0.158 4.582 4.740 0.000 0.000 0.185 16 N C 1.553 176.980 175.510 -0.138 0.000 1.019 16 N CA 1.483 54.404 53.050 -0.214 0.000 0.880 16 N CB -0.335 38.168 38.487 0.026 0.000 0.965 16 N HN 0.522 nan 8.380 nan 0.000 0.437 17 E N -0.242 119.905 120.200 -0.087 0.000 2.107 17 E HA -0.056 4.294 4.350 0.000 0.000 0.191 17 E C 1.650 178.199 176.600 -0.085 0.000 0.982 17 E CA 0.757 57.123 56.400 -0.057 0.000 0.809 17 E CB 0.131 29.807 29.700 -0.040 0.000 0.756 17 E HN 0.136 nan 8.360 nan 0.000 0.459 18 V N 0.937 120.766 119.914 -0.141 0.000 2.379 18 V HA -0.210 3.910 4.120 0.000 0.000 0.245 18 V C 1.970 177.982 176.094 -0.136 0.000 1.044 18 V CA 1.402 63.623 62.300 -0.131 0.000 1.036 18 V CB -0.487 31.269 31.823 -0.112 0.000 0.664 18 V HN 0.223 nan 8.190 nan 0.000 0.453 19 F N 0.781 120.490 119.950 -0.402 0.000 2.120 19 F HA -0.227 4.300 4.527 0.000 0.000 0.300 19 F C 2.179 177.947 175.800 -0.054 0.000 1.095 19 F CA 1.958 59.787 58.000 -0.286 0.000 1.249 19 F CB -0.195 38.518 39.000 -0.478 0.000 0.995 19 F HN -0.043 nan 8.300 nan 0.000 0.480 20 V N 0.038 120.001 119.914 0.081 0.000 2.244 20 V HA -0.306 3.814 4.120 0.000 0.000 0.244 20 V C 2.582 178.676 176.094 0.000 0.000 1.042 20 V CA 2.113 64.460 62.300 0.079 0.000 1.006 20 V CB -1.255 30.614 31.823 0.076 0.000 0.641 20 V HN 0.551 nan 8.190 nan 0.000 0.446 21 S N -0.329 115.351 115.700 -0.034 0.000 2.469 21 S HA -0.072 4.398 4.470 0.000 0.000 0.238 21 S C 1.862 176.412 174.600 -0.083 0.000 0.998 21 S CA 1.275 59.449 58.200 -0.044 0.000 0.957 21 S CB -0.565 62.608 63.200 -0.045 0.000 0.764 21 S HN 0.510 nan 8.310 nan 0.000 0.514 22 L N -1.499 119.633 121.223 -0.152 0.000 2.162 22 L HA 0.189 4.529 4.340 0.000 0.000 0.205 22 L C 2.013 178.716 176.870 -0.279 0.000 1.086 22 L CA 0.824 55.514 54.840 -0.251 0.000 0.778 22 L CB -0.289 41.553 42.059 -0.361 0.000 0.928 22 L HN 0.408 nan 8.230 nan 0.000 0.446 23 W N 0.070 121.203 121.300 -0.279 0.000 3.345 23 W HA 0.008 4.668 4.660 -0.000 0.000 0.282 23 W C 2.335 178.781 176.519 -0.123 0.000 1.302 23 W CA -0.173 57.032 57.345 -0.232 0.000 1.724 23 W CB 0.202 29.476 29.460 -0.310 0.000 1.104 23 W HN 0.205 nan 8.180 nan 0.000 0.694 24 Q N 0.402 120.251 119.800 0.082 0.000 2.030 24 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 24 Q C 0.529 176.568 176.000 0.065 0.000 0.986 24 Q CA 1.212 57.052 55.803 0.061 0.000 0.843 24 Q CB -0.046 28.703 28.738 0.018 0.000 0.904 24 Q HN 0.026 nan 8.270 nan 0.000 0.420 25 N N 0.390 119.114 118.700 0.039 0.000 2.487 25 N HA 0.230 4.970 4.740 0.000 0.000 0.292 25 N C -1.568 173.987 175.510 0.075 0.000 1.108 25 N CA -0.118 52.955 53.050 0.037 0.000 0.956 25 N CB 0.836 39.322 38.487 -0.002 0.000 1.176 25 N HN 0.089 nan 8.380 nan 0.000 0.484 26 K N -0.505 119.945 120.400 0.083 0.000 5.169 26 K HA -0.183 4.137 4.320 0.000 0.000 0.628 26 K C -1.446 175.282 176.600 0.214 0.000 2.572 26 K CA 0.084 56.446 56.287 0.124 0.000 1.957 26 K CB -0.475 32.081 32.500 0.094 0.000 2.585 26 K HN 0.269 nan 8.250 nan 0.000 0.224 27 L N 0.985 122.334 121.223 0.209 0.000 2.358 27 L HA 0.487 4.827 4.340 0.000 0.000 0.268 27 L C 1.061 178.040 176.870 0.182 0.000 1.032 27 L CA -0.062 54.883 54.840 0.176 0.000 0.805 27 L CB 1.545 43.710 42.059 0.177 0.000 1.253 27 L HN 0.841 nan 8.230 nan 0.000 0.452 28 T N -2.396 112.165 114.554 0.013 0.000 2.824 28 T HA 0.330 4.680 4.350 0.000 0.000 0.277 28 T C 1.231 175.882 174.700 -0.081 0.000 0.975 28 T CA -0.411 61.639 62.100 -0.082 0.000 0.966 28 T CB 0.690 69.414 68.868 -0.241 0.000 1.054 28 T HN 0.529 nan 8.240 nan 0.000 0.533 29 R N -0.111 120.254 120.500 -0.225 0.000 2.096 29 R HA -0.124 4.216 4.340 0.000 0.000 0.240 29 R C 2.074 178.120 176.300 -0.423 0.000 1.139 29 R CA 2.071 57.923 56.100 -0.414 0.000 0.952 29 R CB -0.710 29.126 30.300 -0.773 0.000 0.854 29 R HN 0.752 nan 8.270 nan 0.000 0.436 30 Y N 0.457 120.730 120.300 -0.046 0.000 2.420 30 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 30 Y C 1.998 177.861 175.900 -0.063 0.000 1.119 30 Y CA 0.458 58.526 58.100 -0.054 0.000 1.229 30 Y CB -0.123 38.305 38.460 -0.053 0.000 1.026 30 Y HN 0.088 nan 8.280 nan 0.000 0.554 31 E N 0.307 120.536 120.200 0.048 0.000 2.158 31 E HA -0.089 4.261 4.350 0.000 0.000 0.191 31 E C 1.909 178.489 176.600 -0.033 0.000 0.982 31 E CA 0.898 57.309 56.400 0.018 0.000 0.823 31 E CB -0.115 29.596 29.700 0.018 0.000 0.766 31 E HN 0.494 nan 8.360 nan 0.000 0.468 32 I N 1.011 121.530 120.570 -0.085 0.000 2.286 32 I HA -0.191 3.979 4.170 0.000 0.000 0.245 32 I C 2.509 178.473 176.117 -0.255 0.000 1.104 32 I CA 0.757 61.916 61.300 -0.234 0.000 1.397 32 I CB -0.191 37.673 38.000 -0.227 0.000 1.072 32 I HN 0.049 nan 8.210 nan 0.000 0.417 33 A N 0.732 123.461 122.820 -0.151 0.000 1.933 33 A HA -0.232 4.088 4.320 0.000 0.000 0.218 33 A C 2.326 179.867 177.584 -0.071 0.000 1.175 33 A CA 1.740 53.713 52.037 -0.106 0.000 0.628 33 A CB -0.464 18.505 19.000 -0.051 0.000 0.814 33 A HN 0.277 nan 8.150 nan 0.000 0.444 34 R N 0.216 120.692 120.500 -0.040 0.000 2.073 34 R HA -0.091 4.249 4.340 0.000 0.000 0.229 34 R C 1.993 178.268 176.300 -0.041 0.000 1.120 34 R CA 2.054 58.141 56.100 -0.022 0.000 0.967 34 R CB -0.909 29.394 30.300 0.006 0.000 0.862 34 R HN 0.504 nan 8.270 nan 0.000 0.436 35 V N -1.203 118.672 119.914 -0.065 0.000 2.667 35 V HA -0.063 4.057 4.120 0.000 0.000 0.252 35 V C 2.024 178.071 176.094 -0.079 0.000 1.065 35 V CA 1.222 63.491 62.300 -0.051 0.000 1.083 35 V CB -0.530 31.287 31.823 -0.011 0.000 0.692 35 V HN 0.127 nan 8.190 nan 0.000 0.468 36 I N 1.186 121.666 120.570 -0.150 0.000 2.286 36 I HA -0.108 4.062 4.170 0.000 0.000 0.245 36 I C 2.764 178.841 176.117 -0.066 0.000 1.104 36 I CA 1.711 62.933 61.300 -0.129 0.000 1.397 36 I CB -1.398 36.493 38.000 -0.182 0.000 1.072 36 I HN 0.342 nan 8.210 nan 0.000 0.417 37 S N 1.320 116.986 115.700 -0.057 0.000 2.370 37 S HA -0.175 4.295 4.470 0.000 0.000 0.226 37 S C 2.248 176.836 174.600 -0.020 0.000 1.033 37 S CA 1.542 59.723 58.200 -0.031 0.000 1.011 37 S CB -0.327 62.859 63.200 -0.023 0.000 0.852 37 S HN 0.554 nan 8.310 nan 0.000 0.457 38 A N 1.571 124.381 122.820 -0.018 0.000 1.873 38 A HA -0.073 4.247 4.320 0.000 0.000 0.215 38 A C 2.096 179.679 177.584 -0.002 0.000 1.186 38 A CA 1.784 53.817 52.037 -0.006 0.000 0.616 38 A CB -0.543 18.456 19.000 -0.001 0.000 0.823 38 A HN 0.356 nan 8.150 nan 0.000 0.442 39 R N -0.066 120.433 120.500 -0.001 0.000 2.092 39 R HA 0.008 4.348 4.340 0.000 0.000 0.231 39 R C 2.132 178.435 176.300 0.005 0.000 1.119 39 R CA 1.640 57.746 56.100 0.010 0.000 0.970 39 R CB -0.654 29.660 30.300 0.023 0.000 0.864 39 R HN 0.421 nan 8.270 nan 0.000 0.440 40 A N 0.134 122.951 122.820 -0.005 0.000 1.933 40 A HA -0.117 4.203 4.320 0.000 0.000 0.218 40 A C 1.989 179.572 177.584 -0.001 0.000 1.175 40 A CA 1.305 53.340 52.037 -0.004 0.000 0.628 40 A CB -0.544 18.449 19.000 -0.012 0.000 0.814 40 A HN 0.359 nan 8.150 nan 0.000 0.444 41 L N -0.578 120.644 121.223 -0.002 0.000 2.291 41 L HA -0.109 4.231 4.340 0.000 0.000 0.214 41 L C 2.389 179.261 176.870 0.002 0.000 1.120 41 L CA 1.678 56.517 54.840 -0.001 0.000 0.799 41 L CB -0.323 41.736 42.059 -0.002 0.000 0.925 41 L HN 0.476 nan 8.230 nan 0.000 0.446 42 Q N -1.098 118.705 119.800 0.005 0.000 2.033 42 Q HA -0.085 4.255 4.340 0.000 0.000 0.196 42 Q C 2.227 178.231 176.000 0.007 0.000 0.970 42 Q CA 1.425 57.232 55.803 0.007 0.000 0.828 42 Q CB -0.194 28.550 28.738 0.010 0.000 0.895 42 Q HN 0.453 nan 8.270 nan 0.000 0.440 43 L N 0.380 121.608 121.223 0.008 0.000 2.079 43 L HA -0.182 4.158 4.340 0.000 0.000 0.210 43 L C 2.321 179.194 176.870 0.006 0.000 1.081 43 L CA 1.076 55.921 54.840 0.009 0.000 0.752 43 L CB -0.445 41.620 42.059 0.011 0.000 0.896 43 L HN 0.211 nan 8.230 nan 0.000 0.433 44 A N -1.168 121.654 122.820 0.005 0.000 2.167 44 A HA -0.024 4.296 4.320 0.000 0.000 0.214 44 A C 2.135 179.721 177.584 0.003 0.000 1.151 44 A CA 0.891 52.929 52.037 0.003 0.000 0.735 44 A CB -0.287 18.714 19.000 0.002 0.000 0.802 44 A HN 0.391 nan 8.150 nan 0.000 0.467 45 M N -1.744 117.858 119.600 0.003 0.000 2.371 45 M HA 0.216 4.696 4.480 0.000 0.000 0.246 45 M C 1.082 177.384 176.300 0.003 0.000 1.103 45 M CA 0.886 56.188 55.300 0.003 0.000 1.010 45 M CB 0.834 33.436 32.600 0.003 0.000 1.457 45 M HN 0.553 nan 8.290 nan 0.000 0.486 46 G N 0.454 109.256 108.800 0.004 0.000 2.174 46 G HA2 -0.009 3.951 3.960 0.000 0.000 0.140 46 G HA3 -0.009 3.951 3.960 0.000 0.000 0.140 46 G C -0.098 174.805 174.900 0.005 0.000 1.031 46 G CA -0.224 44.879 45.100 0.004 0.000 0.728 46 G HN 0.531 nan 8.290 nan 0.000 0.496 47 A N 0.943 123.767 122.820 0.006 0.000 2.316 47 A HA 0.816 5.136 4.320 0.000 0.000 0.284 47 A C -1.493 176.096 177.584 0.008 0.000 1.115 47 A CA -1.073 50.968 52.037 0.008 0.000 0.812 47 A CB 0.416 19.422 19.000 0.009 0.000 1.064 47 A HN 0.211 nan 8.150 nan 0.000 0.489 48 P HA 0.314 nan 4.420 nan 0.000 0.275 48 P C -0.386 176.920 177.300 0.011 0.000 1.227 48 P CA -0.082 63.023 63.100 0.009 0.000 0.781 48 P CB 1.125 32.830 31.700 0.008 0.000 0.906 49 A N 5.044 127.871 122.820 0.011 0.000 2.981 49 A HA 0.170 4.490 4.320 0.000 0.000 0.280 49 A C 0.841 178.433 177.584 0.013 0.000 1.743 49 A CA -0.431 51.614 52.037 0.013 0.000 1.430 49 A CB -1.388 17.620 19.000 0.012 0.000 1.085 49 A HN 0.570 nan 8.150 nan 0.000 0.597 50 L N 2.743 123.975 121.223 0.015 0.000 2.706 50 L HA -0.102 4.238 4.340 0.000 0.000 0.282 50 L C 0.321 177.198 176.870 0.012 0.000 1.219 50 L CA 0.450 55.298 54.840 0.013 0.000 0.935 50 L CB -0.537 41.532 42.059 0.016 0.000 1.204 50 L HN 0.620 nan 8.230 nan 0.000 0.491 51 I N 3.188 123.763 120.570 0.008 0.000 4.339 51 I HA -0.427 3.743 4.170 0.000 0.000 0.126 51 I C 0.066 176.187 176.117 0.008 0.000 1.079 51 I CA 0.696 61.999 61.300 0.006 0.000 2.696 51 I CB -0.437 37.564 38.000 0.002 0.000 1.592 51 I HN 0.849 nan 8.210 nan 0.000 0.333 52 D N 1.952 122.356 120.400 0.006 0.000 5.610 52 D HA 0.346 4.986 4.640 0.000 0.000 0.363 52 D C -0.953 175.350 176.300 0.005 0.000 1.881 52 D CA 0.484 54.488 54.000 0.007 0.000 1.105 52 D CB -0.059 40.748 40.800 0.011 0.000 1.467 52 D HN 0.858 nan 8.370 nan 0.000 0.695 53 I N 0.638 121.212 120.570 0.006 0.000 2.690 53 I HA 0.113 4.283 4.170 0.000 0.000 0.300 53 I C -1.702 174.419 176.117 0.006 0.000 1.693 53 I CA -0.132 61.172 61.300 0.005 0.000 1.238 53 I CB 0.202 38.204 38.000 0.004 0.000 1.673 53 I HN 0.308 nan 8.210 nan 0.000 0.471 54 N N 5.664 124.367 118.700 0.006 0.000 2.652 54 N HA 0.285 5.025 4.740 0.000 0.000 0.259 54 N C -0.659 174.854 175.510 0.005 0.000 1.240 54 N CA -0.003 53.051 53.050 0.007 0.000 0.951 54 N CB -0.293 38.198 38.487 0.007 0.000 1.281 54 N HN 0.381 nan 8.380 nan 0.000 0.507 55 N N 0.886 119.589 118.700 0.005 0.000 2.976 55 N HA 0.265 5.005 4.740 0.000 0.000 0.255 55 N C 0.616 176.128 175.510 0.004 0.000 1.312 55 N CA -0.339 52.714 53.050 0.004 0.000 0.897 55 N CB 0.448 38.937 38.487 0.003 0.000 1.184 55 N HN 0.168 nan 8.380 nan 0.000 0.497 56 I N -1.639 118.933 120.570 0.005 0.000 3.697 56 I HA -0.460 3.710 4.170 0.000 0.000 0.183 56 I C 1.696 177.816 176.117 0.005 0.000 0.635 56 I CA 0.783 62.086 61.300 0.005 0.000 1.269 56 I CB -1.516 36.486 38.000 0.004 0.000 1.207 56 I HN 0.176 nan 8.210 nan 0.000 0.264 57 S N 0.260 115.963 115.700 0.005 0.000 2.414 57 S HA -0.213 4.257 4.470 0.000 0.000 0.238 57 S C 1.304 175.909 174.600 0.008 0.000 1.055 57 S CA 2.151 60.355 58.200 0.006 0.000 1.174 57 S CB -0.133 63.071 63.200 0.007 0.000 1.087 57 S HN 0.665 nan 8.310 nan 0.000 0.428 58 S N -0.281 115.424 115.700 0.009 0.000 2.448 58 S HA 0.456 4.926 4.470 0.000 0.000 0.271 58 S C 1.102 175.708 174.600 0.009 0.000 1.145 58 S CA -0.528 57.679 58.200 0.011 0.000 1.022 58 S CB 0.510 63.718 63.200 0.014 0.000 1.202 58 S HN 0.520 nan 8.310 nan 0.000 0.479 59 T N 1.123 115.683 114.554 0.010 0.000 1.878 59 T HA 0.403 4.753 4.350 0.000 0.000 0.182 59 T C -1.116 173.589 174.700 0.007 0.000 0.686 59 T CA -0.392 61.712 62.100 0.008 0.000 1.483 59 T CB -0.148 68.725 68.868 0.007 0.000 3.294 59 T HN 0.473 nan 8.240 nan 0.000 0.405 60 D N 0.302 120.706 120.400 0.007 0.000 2.891 60 D HA 0.460 5.100 4.640 0.000 0.000 0.224 60 D C 0.416 176.719 176.300 0.005 0.000 1.321 60 D CA -0.196 53.807 54.000 0.006 0.000 0.929 60 D CB 2.546 43.349 40.800 0.005 0.000 1.551 60 D HN 0.294 nan 8.370 nan 0.000 0.574 61 V N 1.364 121.281 119.914 0.006 0.000 0.667 61 V HA -0.450 3.670 4.120 0.000 0.000 0.092 61 V C 2.283 178.379 176.094 0.005 0.000 1.121 61 V CA 1.698 64.001 62.300 0.005 0.000 3.173 61 V CB -1.548 30.276 31.823 0.003 0.000 0.373 61 V HN 0.636 nan 8.190 nan 0.000 0.354 62 I N 1.611 122.181 120.570 0.001 0.000 2.113 62 I HA -0.280 3.890 4.170 0.000 0.000 0.242 62 I C 2.726 178.844 176.117 0.002 0.000 1.057 62 I CA 3.058 64.356 61.300 -0.004 0.000 1.314 62 I CB -1.510 36.485 38.000 -0.008 0.000 1.022 62 I HN 0.925 nan 8.210 nan 0.000 0.408 63 S N 0.409 116.112 115.700 0.007 0.000 2.423 63 S HA -0.070 4.401 4.470 0.000 0.000 0.231 63 S C 2.062 176.675 174.600 0.022 0.000 1.014 63 S CA 0.741 58.950 58.200 0.014 0.000 0.965 63 S CB -0.751 62.457 63.200 0.013 0.000 0.785 63 S HN 0.447 nan 8.310 nan 0.000 0.495 64 I N 2.187 122.768 120.570 0.018 0.000 2.202 64 I HA -0.129 4.041 4.170 0.000 0.000 0.242 64 I C 3.095 179.231 176.117 0.032 0.000 1.091 64 I CA 1.216 62.529 61.300 0.022 0.000 1.368 64 I CB -0.709 37.301 38.000 0.017 0.000 1.058 64 I HN 0.421 nan 8.210 nan 0.000 0.410 65 A N 0.236 123.073 122.820 0.029 0.000 1.933 65 A HA -0.210 4.110 4.320 0.000 0.000 0.218 65 A C 2.218 179.840 177.584 0.064 0.000 1.175 65 A CA 1.546 53.605 52.037 0.038 0.000 0.628 65 A CB -0.534 18.476 19.000 0.017 0.000 0.814 65 A HN 0.430 nan 8.150 nan 0.000 0.444 66 E N -0.669 119.560 120.200 0.049 0.000 2.106 66 E HA -0.156 4.194 4.350 0.000 0.000 0.192 66 E C 1.914 178.592 176.600 0.130 0.000 0.984 66 E CA 0.924 57.367 56.400 0.073 0.000 0.806 66 E CB -0.060 29.660 29.700 0.033 0.000 0.750 66 E HN 0.502 nan 8.360 nan 0.000 0.458 67 E N 0.789 121.041 120.200 0.086 0.000 2.107 67 E HA -0.169 4.181 4.350 0.000 0.000 0.191 67 E C 1.849 178.494 176.600 0.075 0.000 0.982 67 E CA 0.879 57.323 56.400 0.073 0.000 0.809 67 E CB -0.010 29.716 29.700 0.043 0.000 0.756 67 E HN 0.485 nan 8.360 nan 0.000 0.459 68 E N -0.471 119.780 120.200 0.084 0.000 2.427 68 E HA -0.119 4.231 4.350 0.000 0.000 0.196 68 E C 1.838 178.501 176.600 0.105 0.000 1.028 68 E CA 0.192 56.634 56.400 0.071 0.000 0.864 68 E CB -0.361 29.374 29.700 0.059 0.000 0.813 68 E HN 0.152 nan 8.360 nan 0.000 0.514 69 F N 2.410 122.361 119.950 0.001 0.000 2.149 69 F HA 0.050 4.577 4.527 0.000 0.000 0.294 69 F C 2.238 178.039 175.800 0.002 0.000 1.095 69 F CA 1.329 59.330 58.000 0.002 0.000 1.276 69 F CB -0.063 38.938 39.000 0.002 0.000 1.023 69 F HN -0.172 nan 8.300 nan 0.000 0.480 70 K N 0.184 120.573 120.400 -0.018 0.000 2.001 70 K HA -0.279 4.041 4.320 0.000 0.000 0.214 70 K C 2.339 178.858 176.600 -0.135 0.000 1.050 70 K CA 1.854 58.084 56.287 -0.095 0.000 0.934 70 K CB -0.285 32.231 32.500 0.026 0.000 0.718 70 K HN 0.051 nan 8.250 nan 0.000 0.443 71 R N -0.495 119.963 120.500 -0.069 0.000 2.241 71 R HA -0.057 4.283 4.340 0.000 0.000 0.224 71 R C 0.763 177.010 176.300 -0.089 0.000 1.101 71 R CA 1.211 57.276 56.100 -0.058 0.000 0.995 71 R CB -0.379 29.906 30.300 -0.025 0.000 0.870 71 R HN 0.615 nan 8.270 nan 0.000 0.463 72 G N -0.521 108.194 108.800 -0.141 0.000 2.198 72 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 72 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 72 G C 0.274 175.126 174.900 -0.080 0.000 1.042 72 G CA 0.372 45.376 45.100 -0.160 0.000 0.791 72 G HN 0.478 nan 8.290 nan 0.000 0.502 73 V N -2.309 117.578 119.914 -0.045 0.000 3.099 73 V HA 0.700 4.820 4.120 0.000 0.000 0.356 73 V C 0.310 176.406 176.094 0.004 0.000 1.364 73 V CA -0.041 62.249 62.300 -0.017 0.000 1.229 73 V CB -0.293 31.524 31.823 -0.010 0.000 1.227 73 V HN 0.829 nan 8.190 nan 0.000 0.493 74 L N -1.408 119.822 121.223 0.013 0.000 2.341 74 L HA 0.836 5.176 4.340 0.000 0.000 0.278 74 L C -2.722 174.166 176.870 0.030 0.000 1.005 74 L CA -2.249 52.612 54.840 0.035 0.000 0.818 74 L CB 0.939 43.042 42.059 0.073 0.000 1.259 74 L HN -0.130 nan 8.230 nan 0.000 0.418 75 P HA 0.416 nan 4.420 nan 0.000 0.219 75 P C -0.815 176.502 177.300 0.029 0.000 1.847 75 P CA 0.169 63.281 63.100 0.021 0.000 1.059 75 P CB 0.048 31.756 31.700 0.014 0.000 1.900 76 I N 0.991 121.585 120.570 0.041 0.000 2.389 76 I HA 0.307 4.477 4.170 0.000 0.000 0.288 76 I C 0.384 176.529 176.117 0.046 0.000 0.999 76 I CA -0.375 60.954 61.300 0.048 0.000 1.129 76 I CB 2.082 40.125 38.000 0.071 0.000 1.288 76 I HN -0.053 nan 8.210 nan 0.000 0.444 77 T N 6.517 121.092 114.554 0.035 0.000 2.929 77 T HA 0.605 4.955 4.350 0.000 0.000 0.284 77 T C -0.025 174.695 174.700 0.034 0.000 1.014 77 T CA -0.377 61.742 62.100 0.031 0.000 1.051 77 T CB 1.523 70.404 68.868 0.021 0.000 1.028 77 T HN 0.294 nan 8.240 nan 0.000 0.485 78 I N 2.610 123.200 120.570 0.034 0.000 2.359 78 I HA 0.331 4.501 4.170 0.000 0.000 0.284 78 I C 0.458 176.586 176.117 0.018 0.000 1.018 78 I CA -0.644 60.673 61.300 0.029 0.000 1.173 78 I CB 0.836 38.859 38.000 0.038 0.000 1.326 78 I HN 0.309 nan 8.210 nan 0.000 0.462 79 R N 6.249 126.756 120.500 0.012 0.000 2.316 79 R HA 0.376 4.716 4.340 0.000 0.000 0.314 79 R C -0.372 175.929 176.300 0.001 0.000 1.069 79 R CA -0.329 55.776 56.100 0.007 0.000 0.959 79 R CB 0.667 30.970 30.300 0.005 0.000 0.987 79 R HN 0.481 nan 8.270 nan 0.000 0.446 80 R N 3.541 124.042 120.500 0.002 0.000 2.272 80 R HA 0.224 4.564 4.340 0.000 0.000 0.323 80 R C -0.387 175.913 176.300 -0.000 0.000 1.002 80 R CA -0.599 55.498 56.100 -0.004 0.000 0.900 80 R CB 1.496 31.793 30.300 -0.005 0.000 1.151 80 R HN 0.333 nan 8.270 nan 0.000 0.507 81 R N 3.831 124.329 120.500 -0.003 0.000 2.296 81 R HA 0.222 4.562 4.340 0.000 0.000 0.327 81 R C 0.107 176.409 176.300 0.002 0.000 1.137 81 R CA -0.344 55.756 56.100 0.000 0.000 1.020 81 R CB 0.470 30.769 30.300 -0.002 0.000 1.110 81 R HN 0.307 nan 8.270 nan 0.000 0.499 82 L N 4.303 125.532 121.223 0.009 0.000 2.473 82 L HA 0.090 4.430 4.340 0.000 0.000 0.268 82 L C -0.681 176.196 176.870 0.011 0.000 1.215 82 L CA -1.377 53.472 54.840 0.015 0.000 0.823 82 L CB 0.288 42.362 42.059 0.025 0.000 1.099 82 L HN 0.359 nan 8.230 nan 0.000 0.483 83 P HA -0.074 nan 4.420 nan 0.000 0.230 83 P C 0.563 177.870 177.300 0.012 0.000 1.158 83 P CA 0.843 63.949 63.100 0.009 0.000 0.769 83 P CB 0.106 31.811 31.700 0.009 0.000 0.807 84 N N 0.122 118.831 118.700 0.016 0.000 2.381 84 N HA -0.068 4.672 4.740 0.000 0.000 0.182 84 N C 1.736 177.254 175.510 0.012 0.000 1.025 84 N CA 1.656 54.715 53.050 0.015 0.000 0.888 84 N CB -0.623 37.875 38.487 0.019 0.000 0.965 84 N HN 0.294 nan 8.380 nan 0.000 0.438 85 G N 0.037 108.843 108.800 0.010 0.000 2.217 85 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 85 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 85 G C 0.289 175.194 174.900 0.009 0.000 0.990 85 G CA 0.460 45.565 45.100 0.008 0.000 0.627 85 G HN 0.454 nan 8.290 nan 0.000 0.522 86 K N 1.317 121.724 120.400 0.011 0.000 2.350 86 K HA 0.540 4.860 4.320 0.000 0.000 0.279 86 K C 0.341 176.948 176.600 0.012 0.000 1.027 86 K CA -0.340 55.954 56.287 0.012 0.000 0.969 86 K CB 0.191 32.700 32.500 0.015 0.000 0.954 86 K HN 0.117 nan 8.250 nan 0.000 0.474 87 I N 5.919 126.495 120.570 0.011 0.000 2.378 87 I HA 0.288 4.458 4.170 0.000 0.000 0.291 87 I C -0.344 175.781 176.117 0.012 0.000 0.992 87 I CA -0.942 60.364 61.300 0.010 0.000 1.154 87 I CB 1.084 39.089 38.000 0.008 0.000 1.315 87 I HN 0.528 nan 8.210 nan 0.000 0.448 88 I N 6.751 127.329 120.570 0.014 0.000 2.359 88 I HA 0.354 4.524 4.170 0.000 0.000 0.294 88 I C -0.083 176.043 176.117 0.015 0.000 0.987 88 I CA -0.157 61.153 61.300 0.017 0.000 1.225 88 I CB 1.100 39.114 38.000 0.022 0.000 1.366 88 I HN 0.239 nan 8.210 nan 0.000 0.466 89 L N 6.783 128.015 121.223 0.015 0.000 2.325 89 L HA 0.536 4.876 4.340 0.000 0.000 0.281 89 L C -0.363 176.519 176.870 0.019 0.000 1.004 89 L CA -0.563 54.286 54.840 0.016 0.000 0.823 89 L CB 1.093 43.160 42.059 0.013 0.000 1.236 89 L HN 0.416 nan 8.230 nan 0.000 0.415 90 L N 1.364 122.602 121.223 0.025 0.000 2.454 90 L HA 0.367 4.707 4.340 0.000 0.000 0.256 90 L C 1.249 178.135 176.870 0.026 0.000 1.136 90 L CA -0.117 54.741 54.840 0.030 0.000 0.804 90 L CB 1.824 43.910 42.059 0.045 0.000 1.181 90 L HN 0.830 nan 8.230 nan 0.000 0.469 91 S N 1.148 116.859 115.700 0.020 0.000 2.215 91 S HA 0.374 4.844 4.470 0.000 0.000 0.153 91 S C 0.396 174.998 174.600 0.003 0.000 1.352 91 S CA -0.387 57.817 58.200 0.006 0.000 2.310 91 S CB -0.064 63.131 63.200 -0.009 0.000 0.348 91 S HN 0.477 nan 8.310 nan 0.000 0.354 92 L N 0.000 121.209 121.223 -0.024 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 92 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502