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 2waq_1_K DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR 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 0.000 176.053 176.000 0.088 0.000 1.003 11 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 11 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 12 D N 0.960 121.407 120.400 0.078 0.000 2.372 12 D HA 0.192 4.832 4.640 0.000 0.000 0.243 12 D C 1.199 177.568 176.300 0.115 0.000 1.121 12 D CA 0.168 54.217 54.000 0.083 0.000 0.898 12 D CB 1.094 41.927 40.800 0.055 0.000 1.202 12 D HN 0.164 nan 8.370 nan 0.000 0.428 13 L N 0.755 122.055 121.223 0.128 0.000 4.625 13 L HA -0.361 3.979 4.340 0.000 0.000 0.428 13 L C 1.522 178.495 176.870 0.171 0.000 1.129 13 L CA 0.409 55.331 54.840 0.138 0.000 0.978 13 L CB -1.826 40.284 42.059 0.086 0.000 2.043 13 L HN 0.607 nan 8.230 nan 0.000 0.847 14 H N -0.132 118.996 119.070 0.096 0.000 2.312 14 H HA -0.321 4.235 4.556 0.000 0.000 0.285 14 H C 1.690 177.109 175.328 0.151 0.000 1.120 14 H CA 3.088 59.200 56.048 0.108 0.000 1.179 14 H CB -0.187 29.640 29.762 0.108 0.000 1.349 14 H HN 0.563 nan 8.280 nan 0.000 0.473 15 F N 0.337 120.364 119.950 0.128 0.000 2.179 15 F HA 0.006 4.533 4.527 -0.000 0.000 0.292 15 F C 2.037 177.896 175.800 0.099 0.000 1.089 15 F CA 1.162 59.215 58.000 0.089 0.000 1.295 15 F CB -0.394 38.676 39.000 0.117 0.000 1.041 15 F HN 0.092 nan 8.300 nan 0.000 0.487 16 N N 0.843 119.563 118.700 0.033 0.000 2.348 16 N HA -0.155 4.585 4.740 0.000 0.000 0.185 16 N C 1.556 177.032 175.510 -0.057 0.000 1.019 16 N CA 1.481 54.490 53.050 -0.067 0.000 0.880 16 N CB -0.325 38.207 38.487 0.075 0.000 0.965 16 N HN 0.515 nan 8.380 nan 0.000 0.437 17 E N -0.249 119.925 120.200 -0.043 0.000 2.072 17 E HA -0.055 4.295 4.350 0.000 0.000 0.190 17 E C 1.645 178.205 176.600 -0.065 0.000 0.982 17 E CA 0.766 57.146 56.400 -0.033 0.000 0.803 17 E CB 0.135 29.821 29.700 -0.024 0.000 0.755 17 E HN 0.134 nan 8.360 nan 0.000 0.453 18 V N 0.898 120.734 119.914 -0.130 0.000 2.379 18 V HA -0.203 3.917 4.120 0.000 0.000 0.245 18 V C 1.963 177.971 176.094 -0.144 0.000 1.044 18 V CA 1.355 63.569 62.300 -0.142 0.000 1.036 18 V CB -0.479 31.248 31.823 -0.158 0.000 0.664 18 V HN 0.222 nan 8.190 nan 0.000 0.453 19 F N 0.645 120.357 119.950 -0.397 0.000 2.120 19 F HA -0.234 4.293 4.527 0.000 0.000 0.300 19 F C 2.037 177.824 175.800 -0.021 0.000 1.095 19 F CA 1.809 59.638 58.000 -0.285 0.000 1.249 19 F CB -0.116 38.597 39.000 -0.478 0.000 0.995 19 F HN 0.063 nan 8.300 nan 0.000 0.480 20 I N -0.350 120.295 120.570 0.124 0.000 2.133 20 I HA -0.303 3.867 4.170 0.000 0.000 0.238 20 I C 2.636 178.773 176.117 0.034 0.000 1.074 20 I CA 1.529 62.898 61.300 0.116 0.000 1.342 20 I CB -0.871 37.191 38.000 0.102 0.000 1.053 20 I HN 0.203 nan 8.210 nan 0.000 0.404 21 S N 1.009 116.701 115.700 -0.012 0.000 2.469 21 S HA -0.062 4.408 4.470 0.000 0.000 0.238 21 S C 1.902 176.455 174.600 -0.078 0.000 0.998 21 S CA 0.802 58.983 58.200 -0.033 0.000 0.957 21 S CB -0.667 62.510 63.200 -0.038 0.000 0.764 21 S HN 0.398 nan 8.310 nan 0.000 0.514 22 L N -1.463 119.673 121.223 -0.145 0.000 2.131 22 L HA 0.179 4.519 4.340 0.000 0.000 0.206 22 L C 1.993 178.671 176.870 -0.320 0.000 1.087 22 L CA 0.830 55.512 54.840 -0.262 0.000 0.767 22 L CB -0.297 41.540 42.059 -0.371 0.000 0.917 22 L HN 0.410 nan 8.230 nan 0.000 0.441 23 W N -0.108 121.044 121.300 -0.247 0.000 3.345 23 W HA 0.003 4.663 4.660 0.000 0.000 0.282 23 W C 2.221 178.676 176.519 -0.106 0.000 1.302 23 W CA -0.127 57.095 57.345 -0.205 0.000 1.724 23 W CB 0.243 29.537 29.460 -0.277 0.000 1.104 23 W HN 0.186 nan 8.180 nan 0.000 0.694 24 Q N -0.107 119.749 119.800 0.094 0.000 2.432 24 Q HA -0.106 4.234 4.340 0.000 0.000 0.205 24 Q C 1.672 177.701 176.000 0.047 0.000 0.945 24 Q CA 0.758 56.603 55.803 0.069 0.000 0.924 24 Q CB 0.106 28.859 28.738 0.025 0.000 1.016 24 Q HN 0.198 nan 8.270 nan 0.000 0.503 25 N N 0.028 118.737 118.700 0.015 0.000 2.030 25 N HA -0.069 4.671 4.740 0.000 0.000 0.194 25 N C 0.725 176.262 175.510 0.045 0.000 1.074 25 N CA 1.179 54.225 53.050 -0.006 0.000 0.860 25 N CB 0.117 38.558 38.487 -0.076 0.000 1.055 25 N HN 0.065 nan 8.380 nan 0.000 0.429 26 R N -1.098 119.455 120.500 0.089 0.000 3.378 26 R HA 0.499 4.839 4.340 0.000 0.000 0.224 26 R C -0.962 175.493 176.300 0.259 0.000 1.689 26 R CA -0.641 55.539 56.100 0.133 0.000 0.985 26 R CB 0.010 30.364 30.300 0.090 0.000 1.957 26 R HN 0.018 nan 8.270 nan 0.000 0.541 27 L N 0.169 121.545 121.223 0.255 0.000 2.358 27 L HA 0.385 4.725 4.340 0.000 0.000 0.268 27 L C 0.485 177.528 176.870 0.289 0.000 1.032 27 L CA -0.234 54.749 54.840 0.238 0.000 0.805 27 L CB 1.510 43.693 42.059 0.206 0.000 1.253 27 L HN 0.808 nan 8.230 nan 0.000 0.452 28 T N -2.358 112.260 114.554 0.107 0.000 2.824 28 T HA 0.329 4.679 4.350 0.000 0.000 0.277 28 T C 1.260 175.969 174.700 0.015 0.000 0.975 28 T CA -0.401 61.724 62.100 0.042 0.000 0.966 28 T CB 0.626 69.413 68.868 -0.135 0.000 1.054 28 T HN 0.521 nan 8.240 nan 0.000 0.533 29 R N -0.127 120.300 120.500 -0.122 0.000 2.103 29 R HA -0.129 4.211 4.340 0.000 0.000 0.242 29 R C 2.094 178.182 176.300 -0.354 0.000 1.142 29 R CA 2.104 58.002 56.100 -0.336 0.000 0.960 29 R CB -0.715 29.186 30.300 -0.667 0.000 0.858 29 R HN 0.763 nan 8.270 nan 0.000 0.439 30 Y N 0.381 120.667 120.300 -0.023 0.000 2.395 30 Y HA 0.008 4.558 4.550 0.000 0.000 0.293 30 Y C 2.043 177.913 175.900 -0.049 0.000 1.123 30 Y CA 0.494 58.571 58.100 -0.039 0.000 1.227 30 Y CB -0.057 38.377 38.460 -0.043 0.000 1.012 30 Y HN 0.086 nan 8.280 nan 0.000 0.552 31 E N 0.352 120.604 120.200 0.086 0.000 2.158 31 E HA -0.087 4.263 4.350 0.000 0.000 0.191 31 E C 1.897 178.492 176.600 -0.008 0.000 0.982 31 E CA 0.879 57.304 56.400 0.042 0.000 0.823 31 E CB -0.090 29.637 29.700 0.045 0.000 0.766 31 E HN 0.514 nan 8.360 nan 0.000 0.468 32 I N 1.026 121.569 120.570 -0.045 0.000 2.286 32 I HA -0.182 3.988 4.170 0.000 0.000 0.245 32 I C 2.517 178.474 176.117 -0.266 0.000 1.104 32 I CA 0.739 61.918 61.300 -0.200 0.000 1.397 32 I CB -0.205 37.715 38.000 -0.134 0.000 1.072 32 I HN 0.041 nan 8.210 nan 0.000 0.417 33 A N 0.801 123.533 122.820 -0.148 0.000 1.933 33 A HA -0.228 4.092 4.320 0.000 0.000 0.218 33 A C 2.338 179.868 177.584 -0.090 0.000 1.175 33 A CA 1.722 53.689 52.037 -0.116 0.000 0.628 33 A CB -0.469 18.495 19.000 -0.061 0.000 0.814 33 A HN 0.276 nan 8.150 nan 0.000 0.444 34 R N 0.215 120.680 120.500 -0.058 0.000 2.073 34 R HA -0.094 4.246 4.340 0.000 0.000 0.229 34 R C 1.995 178.258 176.300 -0.062 0.000 1.120 34 R CA 2.017 58.095 56.100 -0.037 0.000 0.967 34 R CB -0.902 29.395 30.300 -0.006 0.000 0.862 34 R HN 0.504 nan 8.270 nan 0.000 0.436 35 V N -1.151 118.703 119.914 -0.100 0.000 2.626 35 V HA -0.080 4.040 4.120 0.000 0.000 0.252 35 V C 1.995 178.008 176.094 -0.136 0.000 1.067 35 V CA 1.277 63.520 62.300 -0.096 0.000 1.081 35 V CB -0.546 31.236 31.823 -0.069 0.000 0.686 35 V HN 0.129 nan 8.190 nan 0.000 0.468 36 I N 1.121 121.563 120.570 -0.215 0.000 2.286 36 I HA -0.095 4.075 4.170 0.000 0.000 0.245 36 I C 2.761 178.827 176.117 -0.085 0.000 1.104 36 I CA 1.664 62.862 61.300 -0.169 0.000 1.397 36 I CB -1.465 36.411 38.000 -0.205 0.000 1.072 36 I HN 0.334 nan 8.210 nan 0.000 0.417 37 S N 1.359 117.014 115.700 -0.074 0.000 2.370 37 S HA -0.158 4.312 4.470 0.000 0.000 0.226 37 S C 2.249 176.833 174.600 -0.028 0.000 1.033 37 S CA 1.529 59.704 58.200 -0.041 0.000 1.011 37 S CB -0.314 62.867 63.200 -0.032 0.000 0.852 37 S HN 0.552 nan 8.310 nan 0.000 0.457 38 A N 1.573 124.377 122.820 -0.027 0.000 1.855 38 A HA -0.056 4.264 4.320 0.000 0.000 0.215 38 A C 2.096 179.677 177.584 -0.006 0.000 1.191 38 A CA 1.734 53.763 52.037 -0.012 0.000 0.613 38 A CB -0.534 18.462 19.000 -0.006 0.000 0.829 38 A HN 0.353 nan 8.150 nan 0.000 0.442 39 R N -0.075 120.421 120.500 -0.007 0.000 2.092 39 R HA 0.016 4.356 4.340 0.000 0.000 0.231 39 R C 2.141 178.442 176.300 0.002 0.000 1.119 39 R CA 1.658 57.761 56.100 0.005 0.000 0.970 39 R CB -0.650 29.660 30.300 0.018 0.000 0.864 39 R HN 0.418 nan 8.270 nan 0.000 0.440 40 A N 0.129 122.944 122.820 -0.008 0.000 1.933 40 A HA -0.110 4.210 4.320 0.000 0.000 0.218 40 A C 1.981 179.563 177.584 -0.004 0.000 1.175 40 A CA 1.285 53.318 52.037 -0.007 0.000 0.628 40 A CB -0.544 18.447 19.000 -0.014 0.000 0.814 40 A HN 0.354 nan 8.150 nan 0.000 0.444 41 L N -0.548 120.672 121.223 -0.005 0.000 2.291 41 L HA -0.101 4.239 4.340 0.000 0.000 0.214 41 L C 2.372 179.242 176.870 0.000 0.000 1.120 41 L CA 1.678 56.516 54.840 -0.003 0.000 0.799 41 L CB -0.339 41.718 42.059 -0.004 0.000 0.925 41 L HN 0.475 nan 8.230 nan 0.000 0.446 42 Q N -1.141 118.661 119.800 0.003 0.000 2.061 42 Q HA -0.077 4.263 4.340 0.000 0.000 0.195 42 Q C 2.225 178.228 176.000 0.006 0.000 0.967 42 Q CA 1.369 57.175 55.803 0.005 0.000 0.829 42 Q CB -0.175 28.568 28.738 0.008 0.000 0.900 42 Q HN 0.452 nan 8.270 nan 0.000 0.450 43 L N 0.388 121.616 121.223 0.007 0.000 2.079 43 L HA -0.186 4.154 4.340 0.000 0.000 0.210 43 L C 2.322 179.196 176.870 0.006 0.000 1.081 43 L CA 1.116 55.960 54.840 0.008 0.000 0.752 43 L CB -0.447 41.617 42.059 0.009 0.000 0.896 43 L HN 0.207 nan 8.230 nan 0.000 0.433 44 A N -1.192 121.631 122.820 0.004 0.000 2.167 44 A HA -0.020 4.300 4.320 0.000 0.000 0.214 44 A C 2.134 179.720 177.584 0.003 0.000 1.151 44 A CA 0.883 52.922 52.037 0.003 0.000 0.735 44 A CB -0.291 18.710 19.000 0.001 0.000 0.802 44 A HN 0.393 nan 8.150 nan 0.000 0.467 45 M N -1.777 117.825 119.600 0.003 0.000 2.382 45 M HA 0.218 4.698 4.480 0.000 0.000 0.247 45 M C 1.096 177.398 176.300 0.003 0.000 1.104 45 M CA 0.891 56.193 55.300 0.003 0.000 1.030 45 M CB 0.838 33.439 32.600 0.002 0.000 1.424 45 M HN 0.552 nan 8.290 nan 0.000 0.486 46 G N 0.455 109.257 108.800 0.004 0.000 2.174 46 G HA2 -0.012 3.948 3.960 0.000 0.000 0.140 46 G HA3 -0.012 3.948 3.960 0.000 0.000 0.140 46 G C -0.100 174.803 174.900 0.005 0.000 1.031 46 G CA -0.223 44.880 45.100 0.004 0.000 0.728 46 G HN 0.530 nan 8.290 nan 0.000 0.496 47 A N 1.016 123.840 122.820 0.007 0.000 2.327 47 A HA 0.811 5.131 4.320 0.000 0.000 0.283 47 A C -1.510 176.080 177.584 0.009 0.000 1.127 47 A CA -1.086 50.956 52.037 0.008 0.000 0.810 47 A CB 0.434 19.440 19.000 0.009 0.000 1.066 47 A HN 0.210 nan 8.150 nan 0.000 0.492 48 P HA 0.394 nan 4.420 nan 0.000 0.279 48 P C -0.467 176.840 177.300 0.012 0.000 1.239 48 P CA -0.071 63.035 63.100 0.009 0.000 0.789 48 P CB 1.165 32.870 31.700 0.008 0.000 0.933 49 A N 4.255 127.083 122.820 0.013 0.000 2.404 49 A HA 0.308 4.628 4.320 0.000 0.000 0.273 49 A C 0.279 177.873 177.584 0.016 0.000 1.144 49 A CA -0.501 51.545 52.037 0.016 0.000 0.806 49 A CB -0.538 18.471 19.000 0.016 0.000 1.080 49 A HN 0.569 nan 8.150 nan 0.000 0.509 50 L N 3.842 125.076 121.223 0.019 0.000 2.361 50 L HA 0.135 4.475 4.340 0.000 0.000 0.278 50 L C 0.210 177.089 176.870 0.014 0.000 1.113 50 L CA -0.366 54.484 54.840 0.016 0.000 0.849 50 L CB 0.356 42.426 42.059 0.019 0.000 1.155 50 L HN 0.648 nan 8.230 nan 0.000 0.452 51 I N 1.854 122.430 120.570 0.010 0.000 5.115 51 I HA -0.293 3.877 4.170 0.000 0.000 0.126 51 I C -0.600 175.521 176.117 0.008 0.000 1.316 51 I CA 0.874 62.177 61.300 0.006 0.000 2.641 51 I CB -2.150 35.852 38.000 0.003 0.000 2.272 51 I HN 0.734 nan 8.210 nan 0.000 0.321 52 D N 2.277 122.683 120.400 0.010 0.000 2.620 52 D HA 0.500 5.140 4.640 0.000 0.000 0.252 52 D C 0.240 176.546 176.300 0.009 0.000 1.207 52 D CA -0.489 53.517 54.000 0.011 0.000 0.884 52 D CB 1.529 42.338 40.800 0.016 0.000 1.262 52 D HN 0.023 nan 8.370 nan 0.000 0.552 53 I N 2.414 122.988 120.570 0.007 0.000 2.363 53 I HA 0.123 4.293 4.170 0.000 0.000 0.292 53 I C 0.507 176.628 176.117 0.007 0.000 1.075 53 I CA -0.330 60.974 61.300 0.006 0.000 1.333 53 I CB 0.066 38.068 38.000 0.004 0.000 1.415 53 I HN 0.197 nan 8.210 nan 0.000 0.502 54 N N 5.602 124.306 118.700 0.007 0.000 2.652 54 N HA 0.033 4.773 4.740 0.000 0.000 0.259 54 N C -0.500 175.013 175.510 0.006 0.000 1.240 54 N CA 0.120 53.174 53.050 0.007 0.000 0.951 54 N CB -0.326 38.165 38.487 0.007 0.000 1.281 54 N HN 0.392 nan 8.380 nan 0.000 0.507 55 N N 0.870 119.573 118.700 0.005 0.000 2.626 55 N HA 0.166 4.906 4.740 0.000 0.000 0.249 55 N C -0.024 175.489 175.510 0.004 0.000 1.021 55 N CA -0.550 52.502 53.050 0.004 0.000 0.886 55 N CB 1.173 39.662 38.487 0.003 0.000 1.149 55 N HN 0.073 nan 8.380 nan 0.000 0.517 56 L N 0.854 122.080 121.223 0.004 0.000 3.597 56 L HA -0.288 4.052 4.340 0.000 0.000 0.440 56 L C -0.094 176.779 176.870 0.005 0.000 1.277 56 L CA 0.754 55.596 54.840 0.004 0.000 0.852 56 L CB -1.558 40.503 42.059 0.003 0.000 1.708 56 L HN 0.513 nan 8.230 nan 0.000 0.885 57 S N -2.935 112.768 115.700 0.006 0.000 2.663 57 S HA 0.394 4.864 4.470 0.000 0.000 0.247 57 S C 0.713 175.319 174.600 0.009 0.000 1.074 57 S CA 0.393 58.597 58.200 0.007 0.000 0.955 57 S CB 0.720 63.924 63.200 0.007 0.000 0.901 57 S HN 0.579 nan 8.310 nan 0.000 0.505 58 S N 0.106 115.812 115.700 0.010 0.000 3.605 58 S HA 0.559 5.029 4.470 0.000 0.000 0.301 58 S C 0.215 174.820 174.600 0.010 0.000 1.083 58 S CA -0.549 57.658 58.200 0.012 0.000 1.109 58 S CB 0.755 63.964 63.200 0.015 0.000 1.364 58 S HN 0.280 nan 8.310 nan 0.000 0.758 59 T N 1.400 115.960 114.554 0.010 0.000 1.878 59 T HA 0.471 4.821 4.350 0.000 0.000 0.182 59 T C -1.263 173.441 174.700 0.008 0.000 0.686 59 T CA -0.337 61.768 62.100 0.008 0.000 1.483 59 T CB -0.160 68.712 68.868 0.007 0.000 3.294 59 T HN 0.516 nan 8.240 nan 0.000 0.405 60 D N 0.826 121.230 120.400 0.007 0.000 2.891 60 D HA 0.483 5.123 4.640 0.000 0.000 0.224 60 D C -0.981 175.323 176.300 0.006 0.000 1.321 60 D CA -0.073 53.931 54.000 0.007 0.000 0.929 60 D CB 2.271 43.074 40.800 0.005 0.000 1.551 60 D HN 0.395 nan 8.370 nan 0.000 0.574 61 V N 1.838 121.756 119.914 0.007 0.000 3.718 61 V HA -0.329 3.791 4.120 0.000 0.000 0.530 61 V C 1.889 177.985 176.094 0.004 0.000 0.682 61 V CA 0.671 62.974 62.300 0.006 0.000 2.090 61 V CB -0.950 30.875 31.823 0.003 0.000 2.494 61 V HN 1.002 nan 8.190 nan 0.000 0.517 62 I N -0.465 120.106 120.570 0.002 0.000 4.473 62 I HA -0.421 3.749 4.170 0.000 0.000 0.062 62 I C 1.966 178.085 176.117 0.003 0.000 0.603 62 I CA 2.459 63.757 61.300 -0.003 0.000 0.966 62 I CB -1.422 36.573 38.000 -0.008 0.000 0.870 62 I HN 1.183 nan 8.210 nan 0.000 0.168 63 S N 0.875 116.580 115.700 0.008 0.000 2.423 63 S HA 0.007 4.477 4.470 0.000 0.000 0.231 63 S C 1.631 176.246 174.600 0.025 0.000 1.014 63 S CA 1.431 59.641 58.200 0.016 0.000 0.965 63 S CB -0.431 62.777 63.200 0.013 0.000 0.785 63 S HN 0.616 nan 8.310 nan 0.000 0.495 64 I N 2.184 122.767 120.570 0.021 0.000 2.202 64 I HA -0.132 4.038 4.170 0.000 0.000 0.242 64 I C 3.094 179.234 176.117 0.039 0.000 1.091 64 I CA 1.196 62.512 61.300 0.026 0.000 1.368 64 I CB -0.700 37.312 38.000 0.019 0.000 1.058 64 I HN 0.420 nan 8.210 nan 0.000 0.410 65 A N 0.250 123.090 122.820 0.033 0.000 1.933 65 A HA -0.219 4.101 4.320 0.000 0.000 0.218 65 A C 2.222 179.852 177.584 0.077 0.000 1.175 65 A CA 1.610 53.674 52.037 0.044 0.000 0.628 65 A CB -0.541 18.468 19.000 0.014 0.000 0.814 65 A HN 0.431 nan 8.150 nan 0.000 0.444 66 E N -0.748 119.486 120.200 0.058 0.000 2.106 66 E HA -0.151 4.199 4.350 0.000 0.000 0.192 66 E C 1.949 178.641 176.600 0.152 0.000 0.984 66 E CA 0.930 57.385 56.400 0.092 0.000 0.806 66 E CB -0.063 29.663 29.700 0.044 0.000 0.750 66 E HN 0.501 nan 8.360 nan 0.000 0.458 67 E N 0.769 121.026 120.200 0.095 0.000 2.107 67 E HA -0.163 4.187 4.350 0.000 0.000 0.191 67 E C 1.857 178.503 176.600 0.076 0.000 0.982 67 E CA 0.864 57.310 56.400 0.077 0.000 0.809 67 E CB 0.009 29.736 29.700 0.045 0.000 0.756 67 E HN 0.477 nan 8.360 nan 0.000 0.459 68 E N -0.483 119.769 120.200 0.087 0.000 2.427 68 E HA -0.114 4.236 4.350 0.000 0.000 0.196 68 E C 1.850 178.514 176.600 0.107 0.000 1.028 68 E CA 0.185 56.629 56.400 0.073 0.000 0.864 68 E CB -0.356 29.381 29.700 0.061 0.000 0.813 68 E HN 0.148 nan 8.360 nan 0.000 0.514 69 F N 2.485 122.437 119.950 0.003 0.000 2.149 69 F HA 0.048 4.574 4.527 -0.000 0.000 0.294 69 F C 2.443 178.246 175.800 0.004 0.000 1.095 69 F CA 0.977 58.980 58.000 0.005 0.000 1.276 69 F CB -0.033 38.970 39.000 0.005 0.000 1.023 69 F HN -0.154 nan 8.300 nan 0.000 0.480 70 R N 0.673 121.137 120.500 -0.059 0.000 2.096 70 R HA -0.148 4.192 4.340 0.000 0.000 0.235 70 R C 2.229 178.441 176.300 -0.147 0.000 1.127 70 R CA 1.200 57.211 56.100 -0.150 0.000 0.968 70 R CB -0.490 29.811 30.300 0.003 0.000 0.861 70 R HN 0.182 nan 8.270 nan 0.000 0.440 71 R N -0.487 119.965 120.500 -0.080 0.000 2.237 71 R HA -0.034 4.306 4.340 0.000 0.000 0.219 71 R C 0.805 177.053 176.300 -0.088 0.000 1.080 71 R CA 1.078 57.141 56.100 -0.062 0.000 0.995 71 R CB -0.402 29.884 30.300 -0.024 0.000 0.875 71 R HN 0.533 nan 8.270 nan 0.000 0.462 72 G N -0.496 108.222 108.800 -0.137 0.000 2.198 72 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 72 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 72 G C 0.469 175.329 174.900 -0.067 0.000 1.042 72 G CA 0.407 45.423 45.100 -0.140 0.000 0.791 72 G HN 0.417 nan 8.290 nan 0.000 0.502 73 V N -2.655 117.238 119.914 -0.036 0.000 3.661 73 V HA 0.585 4.705 4.120 0.000 0.000 0.271 73 V C 0.952 177.052 176.094 0.011 0.000 1.315 73 V CA 0.658 62.953 62.300 -0.010 0.000 1.072 73 V CB -0.158 31.663 31.823 -0.003 0.000 0.830 73 V HN 0.783 nan 8.190 nan 0.000 0.443 74 L N 0.206 121.446 121.223 0.029 0.000 2.305 74 L HA 0.716 5.056 4.340 0.000 0.000 0.281 74 L C -2.492 174.405 176.870 0.045 0.000 1.085 74 L CA -1.953 52.917 54.840 0.050 0.000 0.813 74 L CB -0.649 41.466 42.059 0.092 0.000 1.157 74 L HN -0.056 nan 8.230 nan 0.000 0.436 75 P HA 0.422 nan 4.420 nan 0.000 0.219 75 P C -0.813 176.510 177.300 0.039 0.000 1.847 75 P CA 0.085 63.203 63.100 0.031 0.000 1.059 75 P CB 0.038 31.751 31.700 0.021 0.000 1.900 76 I N 0.960 121.563 120.570 0.055 0.000 2.389 76 I HA 0.286 4.456 4.170 0.000 0.000 0.288 76 I C 0.105 176.257 176.117 0.058 0.000 0.999 76 I CA -0.385 60.951 61.300 0.059 0.000 1.129 76 I CB 2.014 40.062 38.000 0.080 0.000 1.288 76 I HN -0.076 nan 8.210 nan 0.000 0.444 77 T N 7.026 121.606 114.554 0.043 0.000 2.743 77 T HA 0.494 4.844 4.350 0.000 0.000 0.292 77 T C -0.012 174.711 174.700 0.038 0.000 0.972 77 T CA -0.305 61.818 62.100 0.038 0.000 0.967 77 T CB 0.594 69.478 68.868 0.027 0.000 0.926 77 T HN 0.198 nan 8.240 nan 0.000 0.459 78 I N 4.004 124.601 120.570 0.045 0.000 2.308 78 I HA 0.213 4.383 4.170 0.000 0.000 0.293 78 I C 0.941 177.074 176.117 0.027 0.000 1.078 78 I CA -0.114 61.209 61.300 0.038 0.000 1.292 78 I CB 0.135 38.165 38.000 0.050 0.000 1.423 78 I HN 0.292 nan 8.210 nan 0.000 0.493 79 R N 6.672 127.183 120.500 0.018 0.000 2.316 79 R HA 0.398 4.738 4.340 0.000 0.000 0.314 79 R C -0.279 176.025 176.300 0.006 0.000 1.069 79 R CA -0.385 55.722 56.100 0.012 0.000 0.959 79 R CB 0.588 30.893 30.300 0.009 0.000 0.987 79 R HN 0.468 nan 8.270 nan 0.000 0.446 80 R N 3.552 124.057 120.500 0.008 0.000 2.272 80 R HA 0.221 4.561 4.340 0.000 0.000 0.323 80 R C -0.383 175.920 176.300 0.004 0.000 1.002 80 R CA -0.591 55.510 56.100 0.002 0.000 0.900 80 R CB 1.466 31.768 30.300 0.004 0.000 1.151 80 R HN 0.334 nan 8.270 nan 0.000 0.507 81 R N 3.822 124.321 120.500 -0.001 0.000 2.296 81 R HA 0.222 4.562 4.340 0.000 0.000 0.327 81 R C 0.091 176.392 176.300 0.002 0.000 1.137 81 R CA -0.341 55.759 56.100 0.001 0.000 1.020 81 R CB 0.460 30.759 30.300 -0.003 0.000 1.110 81 R HN 0.302 nan 8.270 nan 0.000 0.499 82 L N 4.322 125.551 121.223 0.010 0.000 2.473 82 L HA 0.097 4.437 4.340 0.000 0.000 0.268 82 L C -0.718 176.157 176.870 0.008 0.000 1.215 82 L CA -1.420 53.429 54.840 0.014 0.000 0.823 82 L CB 0.320 42.394 42.059 0.024 0.000 1.099 82 L HN 0.349 nan 8.230 nan 0.000 0.483 83 P HA -0.087 nan 4.420 nan 0.000 0.230 83 P C 0.596 177.901 177.300 0.008 0.000 1.158 83 P CA 1.027 64.130 63.100 0.004 0.000 0.769 83 P CB 0.053 31.755 31.700 0.002 0.000 0.807 84 N N 0.021 118.728 118.700 0.012 0.000 2.381 84 N HA -0.090 4.650 4.740 0.000 0.000 0.182 84 N C 1.592 177.108 175.510 0.011 0.000 1.025 84 N CA 1.554 54.612 53.050 0.013 0.000 0.888 84 N CB -0.233 38.265 38.487 0.018 0.000 0.965 84 N HN 0.258 nan 8.380 nan 0.000 0.438 85 G N 0.926 109.731 108.800 0.009 0.000 2.217 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 85 G C 0.266 175.171 174.900 0.009 0.000 0.990 85 G CA 0.166 45.271 45.100 0.007 0.000 0.627 85 G HN 0.289 nan 8.290 nan 0.000 0.522 86 K N 1.172 121.579 120.400 0.012 0.000 2.350 86 K HA 0.554 4.874 4.320 0.000 0.000 0.279 86 K C 0.403 177.011 176.600 0.014 0.000 1.027 86 K CA -0.244 56.051 56.287 0.013 0.000 0.969 86 K CB 0.250 32.760 32.500 0.017 0.000 0.954 86 K HN 0.147 nan 8.250 nan 0.000 0.474 87 I N 5.767 126.344 120.570 0.013 0.000 2.378 87 I HA 0.302 4.472 4.170 0.000 0.000 0.291 87 I C -0.199 175.928 176.117 0.016 0.000 0.992 87 I CA -0.858 60.450 61.300 0.013 0.000 1.154 87 I CB 1.184 39.190 38.000 0.010 0.000 1.315 87 I HN 0.503 nan 8.210 nan 0.000 0.448 88 I N 6.745 127.326 120.570 0.018 0.000 2.359 88 I HA 0.347 4.517 4.170 0.000 0.000 0.294 88 I C -0.234 175.896 176.117 0.021 0.000 0.987 88 I CA -0.177 61.136 61.300 0.022 0.000 1.225 88 I CB 1.196 39.214 38.000 0.030 0.000 1.366 88 I HN 0.276 nan 8.210 nan 0.000 0.466 89 L N 6.936 128.172 121.223 0.021 0.000 2.325 89 L HA 0.531 4.871 4.340 0.000 0.000 0.281 89 L C -0.361 176.524 176.870 0.025 0.000 1.004 89 L CA -0.429 54.424 54.840 0.021 0.000 0.823 89 L CB 1.062 43.132 42.059 0.017 0.000 1.236 89 L HN 0.419 nan 8.230 nan 0.000 0.415 90 L N 1.313 122.555 121.223 0.032 0.000 2.439 90 L HA 0.386 4.726 4.340 0.000 0.000 0.259 90 L C 1.232 178.120 176.870 0.030 0.000 1.129 90 L CA -0.117 54.746 54.840 0.037 0.000 0.803 90 L CB 1.730 43.821 42.059 0.054 0.000 1.161 90 L HN 0.871 nan 8.230 nan 0.000 0.462 91 S N 1.244 116.958 115.700 0.024 0.000 2.371 91 S HA 0.381 4.851 4.470 0.000 0.000 0.159 91 S C 0.393 174.998 174.600 0.008 0.000 1.281 91 S CA -0.380 57.826 58.200 0.010 0.000 2.161 91 S CB -0.069 63.129 63.200 -0.004 0.000 0.406 91 S HN 0.479 nan 8.310 nan 0.000 0.374 92 L N 0.000 121.214 121.223 -0.015 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 92 L CB 0.000 42.062 42.059 0.005 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502