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 2zae_1_A DATA FIRST_RESID 18 DATA SEQUENCE GSYQEIIGRT WIFRGAHRGR VTRRNIIWHE LIGLRVRIVG STHPAFVGIE DATA SEQUENCE GYVIDETRNM LVIAGDRIWK VPKDVSIFEF EADDGTKIKI PGERLVGRPE DATA SEQUENCE MRLKK 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 18 G C 0.000 174.638 174.900 -0.436 0.000 0.946 18 G CA 0.000 44.849 45.100 -0.419 0.000 0.502 19 S N 0.309 115.638 115.700 -0.620 0.000 2.768 19 S HA 0.244 4.715 4.470 0.001 0.000 0.246 19 S C 1.173 175.663 174.600 -0.182 0.000 1.006 19 S CA -0.243 57.771 58.200 -0.310 0.000 1.075 19 S CB -0.317 62.746 63.200 -0.228 0.000 0.786 19 S HN 0.412 nan 8.310 nan 0.000 0.468 20 Y N 0.449 120.751 120.300 0.004 0.000 2.503 20 Y HA 0.243 4.794 4.550 0.002 0.000 0.278 20 Y C 2.382 178.278 175.900 -0.007 0.000 1.111 20 Y CA -0.112 57.991 58.100 0.005 0.000 1.270 20 Y CB -0.374 38.087 38.460 0.001 0.000 1.063 20 Y HN 0.302 nan 8.280 nan 0.000 0.548 21 Q N 0.618 120.483 119.800 0.108 0.000 2.226 21 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 21 Q C 1.521 177.545 176.000 0.040 0.000 0.975 21 Q CA 1.006 56.839 55.803 0.050 0.000 0.866 21 Q CB -0.145 28.603 28.738 0.017 0.000 0.915 21 Q HN 0.493 nan 8.270 nan 0.000 0.440 22 E N 0.362 120.587 120.200 0.041 0.000 2.333 22 E HA -0.078 4.272 4.350 0.001 0.000 0.198 22 E C 1.911 178.538 176.600 0.045 0.000 1.007 22 E CA 0.505 56.926 56.400 0.035 0.000 0.845 22 E CB -0.076 29.638 29.700 0.023 0.000 0.766 22 E HN 0.466 nan 8.360 nan 0.000 0.507 23 I N 0.515 121.126 120.570 0.068 0.000 2.716 23 I HA -0.043 4.127 4.170 0.001 0.000 0.259 23 I C 1.052 177.198 176.117 0.049 0.000 1.172 23 I CA -0.024 61.319 61.300 0.071 0.000 1.478 23 I CB 0.122 38.190 38.000 0.114 0.000 1.104 23 I HN -0.086 nan 8.210 nan 0.000 0.439 24 I N 1.947 122.541 120.570 0.039 0.000 2.741 24 I HA -0.059 4.112 4.170 0.001 0.000 0.288 24 I C 1.452 177.604 176.117 0.059 0.000 1.192 24 I CA 1.034 62.352 61.300 0.030 0.000 1.426 24 I CB 0.159 38.159 38.000 -0.001 0.000 1.367 24 I HN 0.447 nan 8.210 nan 0.000 0.563 25 G N 5.458 114.310 108.800 0.086 0.000 2.176 25 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 25 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 25 G C 0.743 175.763 174.900 0.199 0.000 0.979 25 G CA -0.093 45.085 45.100 0.131 0.000 0.641 25 G HN 0.682 nan 8.290 nan 0.000 0.530 26 R N 0.063 120.637 120.500 0.123 0.000 2.616 26 R HA 0.208 4.549 4.340 0.001 0.000 0.427 26 R C 1.926 178.107 176.300 -0.199 0.000 1.030 26 R CA 0.669 56.758 56.100 -0.018 0.000 1.133 26 R CB 0.198 30.455 30.300 -0.072 0.000 1.444 26 R HN 0.406 nan 8.270 nan 0.000 0.578 27 T N -1.570 113.007 114.554 0.038 0.000 3.055 27 T HA -0.101 4.249 4.350 0.001 0.000 0.265 27 T C 1.750 176.491 174.700 0.068 0.000 1.111 27 T CA 0.109 62.249 62.100 0.067 0.000 1.118 27 T CB -0.270 68.712 68.868 0.189 0.000 0.909 27 T HN 0.560 nan 8.240 nan 0.000 0.501 28 W N 3.390 124.770 121.300 0.135 0.000 2.387 28 W HA -0.101 4.558 4.660 -0.003 0.000 0.272 28 W C 1.570 178.120 176.519 0.051 0.000 1.224 28 W CA 0.720 58.127 57.345 0.102 0.000 1.210 28 W CB -1.015 28.494 29.460 0.082 0.000 1.125 28 W HN 0.447 nan 8.180 nan 0.000 0.572 29 I N -2.409 117.728 120.570 -0.721 0.000 2.614 29 I HA -0.126 4.044 4.170 0.001 0.000 0.258 29 I C 1.910 177.764 176.117 -0.437 0.000 1.189 29 I CA 1.348 62.188 61.300 -0.767 0.000 1.462 29 I CB -1.167 36.269 38.000 -0.941 0.000 1.092 29 I HN -0.242 nan 8.210 nan 0.000 0.442 30 F N 1.615 121.274 119.950 -0.485 0.000 2.615 30 F HA 0.211 4.737 4.527 -0.001 0.000 0.297 30 F C 1.410 177.007 175.800 -0.339 0.000 1.124 30 F CA -0.022 57.638 58.000 -0.567 0.000 1.451 30 F CB -0.056 38.205 39.000 -1.232 0.000 1.103 30 F HN -0.151 nan 8.300 nan 0.000 0.569 31 R N 0.486 120.989 120.500 0.004 0.000 2.484 31 R HA 0.205 4.546 4.340 0.001 0.000 0.293 31 R C 1.292 177.663 176.300 0.120 0.000 1.023 31 R CA 0.863 57.059 56.100 0.160 0.000 1.037 31 R CB -0.190 30.245 30.300 0.225 0.000 0.951 31 R HN 0.381 nan 8.270 nan 0.000 0.418 32 G N 1.836 110.723 108.800 0.145 0.000 2.189 32 G HA2 -0.397 3.564 3.960 0.001 0.000 0.267 32 G HA3 -0.397 3.564 3.960 0.001 0.000 0.267 32 G C 0.847 175.796 174.900 0.082 0.000 0.975 32 G CA 0.427 45.593 45.100 0.109 0.000 0.644 32 G HN 0.720 nan 8.290 nan 0.000 0.537 33 A N -0.533 122.329 122.820 0.069 0.000 1.930 33 A HA 0.192 4.512 4.320 0.001 0.000 0.215 33 A C 1.199 178.817 177.584 0.057 0.000 1.176 33 A CA 1.184 53.226 52.037 0.009 0.000 0.632 33 A CB -0.324 18.613 19.000 -0.104 0.000 0.819 33 A HN 0.734 nan 8.150 nan 0.000 0.445 34 H N 0.244 119.347 119.070 0.055 0.000 2.848 34 H HA 0.181 4.737 4.556 0.000 0.000 0.341 34 H C 0.433 175.781 175.328 0.034 0.000 1.060 34 H CA 0.378 56.458 56.048 0.054 0.000 1.444 34 H CB 0.573 30.378 29.762 0.071 0.000 1.446 34 H HN 0.181 nan 8.280 nan 0.000 0.583 35 R N 2.881 123.352 120.500 -0.049 0.000 2.404 35 R HA 0.144 4.484 4.340 0.001 0.000 0.237 35 R C 0.809 177.162 176.300 0.088 0.000 0.907 35 R CA 0.039 56.155 56.100 0.027 0.000 1.063 35 R CB 0.700 30.988 30.300 -0.019 0.000 1.134 35 R HN 0.586 nan 8.270 nan 0.000 0.529 36 G N 1.133 110.019 108.800 0.144 0.000 2.507 36 G HA2 0.303 4.263 3.960 0.001 0.000 0.271 36 G HA3 0.303 4.263 3.960 0.001 0.000 0.271 36 G C -0.549 174.382 174.900 0.052 0.000 1.189 36 G CA -0.420 44.770 45.100 0.150 0.000 0.859 36 G HN -0.051 nan 8.290 nan 0.000 0.542 37 R N -0.039 120.490 120.500 0.049 0.000 2.198 37 R HA 0.361 4.701 4.340 0.001 0.000 0.339 37 R C 0.082 176.345 176.300 -0.061 0.000 1.020 37 R CA -0.608 55.496 56.100 0.008 0.000 0.864 37 R CB 0.887 31.218 30.300 0.051 0.000 1.105 37 R HN 0.480 nan 8.270 nan 0.000 0.463 38 V N 0.637 120.463 119.914 -0.147 0.000 2.435 38 V HA 0.837 4.958 4.120 0.001 0.000 0.290 38 V C 0.132 176.176 176.094 -0.084 0.000 1.030 38 V CA -0.497 61.693 62.300 -0.184 0.000 0.881 38 V CB 1.617 33.233 31.823 -0.345 0.000 0.983 38 V HN 0.815 nan 8.190 nan 0.000 0.445 39 T N 2.115 116.646 114.554 -0.039 0.000 2.910 39 T HA 0.543 4.894 4.350 0.001 0.000 0.287 39 T C 0.708 175.379 174.700 -0.048 0.000 1.050 39 T CA -0.477 61.609 62.100 -0.023 0.000 1.011 39 T CB 1.904 70.781 68.868 0.015 0.000 1.195 39 T HN 0.714 nan 8.240 nan 0.000 0.540 40 R N 0.217 120.694 120.500 -0.039 0.000 2.148 40 R HA 0.105 4.446 4.340 0.001 0.000 0.227 40 R C 2.379 178.619 176.300 -0.100 0.000 1.103 40 R CA 1.493 57.560 56.100 -0.055 0.000 0.983 40 R CB -0.714 29.569 30.300 -0.029 0.000 0.874 40 R HN 0.757 nan 8.270 nan 0.000 0.451 41 R N 0.275 120.727 120.500 -0.080 0.000 2.066 41 R HA -0.092 4.248 4.340 0.001 0.000 0.232 41 R C 1.276 177.405 176.300 -0.284 0.000 1.131 41 R CA 1.849 57.872 56.100 -0.128 0.000 0.955 41 R CB -0.300 29.993 30.300 -0.012 0.000 0.851 41 R HN 0.465 nan 8.270 nan 0.000 0.432 42 N N 0.509 119.145 118.700 -0.108 0.000 2.353 42 N HA -0.106 4.634 4.740 0.001 0.000 0.185 42 N C 1.627 177.110 175.510 -0.045 0.000 1.098 42 N CA 0.462 53.514 53.050 0.004 0.000 0.872 42 N CB -0.389 38.293 38.487 0.324 0.000 0.970 42 N HN 0.364 nan 8.380 nan 0.000 0.467 43 I N 0.517 121.003 120.570 -0.139 0.000 2.335 43 I HA -0.141 4.029 4.170 0.001 0.000 0.251 43 I C 1.742 177.742 176.117 -0.196 0.000 1.129 43 I CA 0.987 62.190 61.300 -0.163 0.000 1.402 43 I CB -0.028 37.819 38.000 -0.256 0.000 1.069 43 I HN 0.068 nan 8.210 nan 0.000 0.424 44 I N -0.246 120.126 120.570 -0.330 0.000 2.530 44 I HA -0.285 3.885 4.170 0.001 0.000 0.257 44 I C 1.351 177.326 176.117 -0.236 0.000 1.179 44 I CA 1.081 62.154 61.300 -0.379 0.000 1.440 44 I CB -0.306 37.318 38.000 -0.626 0.000 1.087 44 I HN 0.455 nan 8.210 nan 0.000 0.440 45 W N -1.322 119.978 121.300 -0.000 0.000 2.998 45 W HA 0.236 4.897 4.660 0.000 0.000 0.336 45 W C 1.427 177.928 176.519 -0.029 0.000 1.112 45 W CA -0.213 57.121 57.345 -0.018 0.000 1.682 45 W CB -0.527 28.915 29.460 -0.029 0.000 1.065 45 W HN 0.037 nan 8.180 nan 0.000 0.570 46 H N 0.862 120.009 119.070 0.128 0.000 2.580 46 H HA 0.240 4.796 4.556 0.001 0.000 0.324 46 H C -0.375 174.983 175.328 0.049 0.000 1.436 46 H CA -0.071 56.032 56.048 0.092 0.000 1.464 46 H CB 1.323 31.131 29.762 0.077 0.000 1.752 46 H HN -0.308 nan 8.280 nan 0.000 0.726 47 E N 0.839 121.323 120.200 0.472 0.000 2.223 47 E HA 0.111 4.461 4.350 0.001 0.000 0.282 47 E C 0.578 177.328 176.600 0.250 0.000 1.046 47 E CA 0.053 56.625 56.400 0.287 0.000 0.857 47 E CB 0.236 30.065 29.700 0.215 0.000 1.055 47 E HN 0.436 nan 8.360 nan 0.000 0.409 48 L N 4.005 125.265 121.223 0.063 0.000 2.249 48 L HA 0.202 4.543 4.340 0.001 0.000 0.207 48 L C 0.727 177.640 176.870 0.072 0.000 1.090 48 L CA 0.016 54.812 54.840 -0.073 0.000 0.802 48 L CB -0.140 41.821 42.059 -0.163 0.000 0.947 48 L HN 0.540 nan 8.230 nan 0.000 0.453 49 I N 0.920 121.564 120.570 0.123 0.000 2.752 49 I HA -0.014 4.156 4.170 0.001 0.000 0.289 49 I C 1.437 177.737 176.117 0.306 0.000 1.197 49 I CA 1.053 62.456 61.300 0.173 0.000 1.432 49 I CB 0.300 38.383 38.000 0.139 0.000 1.359 49 I HN 0.376 nan 8.210 nan 0.000 0.571 50 G N 4.775 113.798 108.800 0.371 0.000 2.199 50 G HA2 -0.221 3.739 3.960 0.001 0.000 0.254 50 G HA3 -0.221 3.739 3.960 0.001 0.000 0.254 50 G C -0.090 175.108 174.900 0.497 0.000 0.982 50 G CA -0.557 44.861 45.100 0.530 0.000 0.632 50 G HN 0.357 nan 8.290 nan 0.000 0.529 51 L N 1.445 122.845 121.223 0.295 0.000 2.326 51 L HA 0.522 4.863 4.340 0.001 0.000 0.278 51 L C 1.226 178.179 176.870 0.138 0.000 1.092 51 L CA -0.685 54.238 54.840 0.137 0.000 0.810 51 L CB 0.965 43.030 42.059 0.011 0.000 1.153 51 L HN 0.191 nan 8.230 nan 0.000 0.439 52 R N 1.546 122.020 120.500 -0.044 0.000 2.543 52 R HA 0.467 4.807 4.340 0.001 0.000 0.277 52 R C -0.847 175.367 176.300 -0.144 0.000 1.074 52 R CA -0.229 55.681 56.100 -0.316 0.000 1.076 52 R CB 1.302 31.334 30.300 -0.446 0.000 0.993 52 R HN 0.421 nan 8.270 nan 0.000 0.459 53 V N 3.168 122.945 119.914 -0.228 0.000 2.971 53 V HA 0.515 4.636 4.120 0.001 0.000 0.309 53 V C -1.254 174.682 176.094 -0.264 0.000 1.130 53 V CA -0.836 61.270 62.300 -0.322 0.000 0.964 53 V CB 2.365 33.904 31.823 -0.473 0.000 1.029 53 V HN 0.800 nan 8.190 nan 0.000 0.427 54 R N 5.076 125.421 120.500 -0.258 0.000 2.686 54 R HA 0.577 4.917 4.340 0.001 0.000 0.286 54 R C -1.437 174.746 176.300 -0.196 0.000 0.969 54 R CA -0.734 55.242 56.100 -0.207 0.000 0.898 54 R CB 1.834 32.032 30.300 -0.170 0.000 1.183 54 R HN 0.723 nan 8.270 nan 0.000 0.456 55 I N 7.020 127.466 120.570 -0.206 0.000 2.297 55 I HA 0.070 4.241 4.170 0.001 0.000 0.291 55 I C 0.410 176.391 176.117 -0.227 0.000 1.033 55 I CA 0.097 61.245 61.300 -0.254 0.000 1.253 55 I CB 1.632 39.463 38.000 -0.283 0.000 1.396 55 I HN 0.730 nan 8.210 nan 0.000 0.476 56 V N 7.774 127.550 119.914 -0.230 0.000 3.052 56 V HA 0.424 4.545 4.120 0.001 0.000 0.254 56 V C 0.644 176.639 176.094 -0.164 0.000 1.100 56 V CA 1.313 63.511 62.300 -0.170 0.000 1.112 56 V CB 0.038 31.778 31.823 -0.137 0.000 0.738 56 V HN 0.823 nan 8.190 nan 0.000 0.469 57 G N -1.119 107.554 108.800 -0.211 0.000 2.720 57 G HA2 0.562 4.523 3.960 0.001 0.000 0.295 57 G HA3 0.562 4.523 3.960 0.001 0.000 0.295 57 G C -1.391 173.387 174.900 -0.204 0.000 1.437 57 G CA 0.212 45.207 45.100 -0.175 0.000 0.886 57 G HN 0.549 nan 8.290 nan 0.000 0.509 58 S N -0.909 114.709 115.700 -0.136 0.000 2.558 58 S HA 0.492 4.963 4.470 0.001 0.000 0.277 58 S C 1.023 175.558 174.600 -0.108 0.000 1.143 58 S CA 0.247 58.383 58.200 -0.106 0.000 0.865 58 S CB 1.240 64.442 63.200 0.004 0.000 1.102 58 S HN 0.670 nan 8.310 nan 0.000 0.454 59 T N 2.642 117.083 114.554 -0.188 0.000 2.849 59 T HA -0.035 4.315 4.350 0.001 0.000 0.270 59 T C 0.321 174.820 174.700 -0.336 0.000 1.066 59 T CA 1.366 63.286 62.100 -0.299 0.000 1.130 59 T CB -0.406 68.211 68.868 -0.418 0.000 0.864 59 T HN 0.575 nan 8.240 nan 0.000 0.481 60 H N 1.141 120.230 119.070 0.032 0.000 2.597 60 H HA 0.186 4.743 4.556 0.002 0.000 0.303 60 H C -1.669 173.603 175.328 -0.094 0.000 1.057 60 H CA -2.501 53.525 56.048 -0.037 0.000 1.261 60 H CB 1.243 30.978 29.762 -0.044 0.000 1.397 60 H HN 0.116 nan 8.280 nan 0.000 0.461 61 P HA -0.197 nan 4.420 nan 0.000 0.217 61 P C 1.272 178.523 177.300 -0.082 0.000 1.151 61 P CA 1.396 64.465 63.100 -0.051 0.000 0.849 61 P CB 0.200 31.870 31.700 -0.050 0.000 0.787 62 A N -1.976 120.744 122.820 -0.167 0.000 2.167 62 A HA -0.027 4.294 4.320 0.001 0.000 0.214 62 A C 1.688 179.153 177.584 -0.197 0.000 1.151 62 A CA 0.619 52.537 52.037 -0.197 0.000 0.735 62 A CB -1.229 17.616 19.000 -0.257 0.000 0.802 62 A HN 0.037 nan 8.150 nan 0.000 0.467 63 F N -0.057 119.858 119.950 -0.058 0.000 2.473 63 F HA 0.076 4.603 4.527 -0.001 0.000 0.294 63 F C 1.359 177.019 175.800 -0.235 0.000 1.103 63 F CA -0.158 57.741 58.000 -0.168 0.000 1.442 63 F CB -0.601 38.347 39.000 -0.087 0.000 1.097 63 F HN 0.047 nan 8.300 nan 0.000 0.547 64 V N -0.275 119.634 119.914 -0.008 0.000 2.540 64 V HA 0.481 4.602 4.120 0.001 0.000 0.297 64 V C 1.112 177.132 176.094 -0.123 0.000 1.024 64 V CA 0.161 62.410 62.300 -0.085 0.000 1.105 64 V CB 0.144 31.922 31.823 -0.076 0.000 0.938 64 V HN 0.646 nan 8.190 nan 0.000 0.482 65 G N 3.803 112.509 108.800 -0.156 0.000 2.217 65 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 65 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 65 G C 0.038 174.795 174.900 -0.239 0.000 0.990 65 G CA 0.184 45.188 45.100 -0.161 0.000 0.627 65 G HN 2.046 nan 8.290 nan 0.000 0.522 66 I N -0.444 119.897 120.570 -0.382 0.000 2.588 66 I HA 0.743 4.913 4.170 0.001 0.000 0.283 66 I C -0.010 175.827 176.117 -0.467 0.000 1.119 66 I CA -0.433 60.460 61.300 -0.679 0.000 1.419 66 I CB 0.795 37.867 38.000 -1.547 0.000 1.394 66 I HN 0.196 nan 8.210 nan 0.000 0.562 67 E N 3.745 123.734 120.200 -0.351 0.000 2.266 67 E HA 0.820 5.170 4.350 0.001 0.000 0.268 67 E C -0.261 176.299 176.600 -0.068 0.000 0.879 67 E CA -0.912 55.375 56.400 -0.188 0.000 0.762 67 E CB 2.099 31.723 29.700 -0.126 0.000 1.199 67 E HN 1.039 nan 8.360 nan 0.000 0.422 68 G N 0.933 109.670 108.800 -0.105 0.000 2.341 68 G HA2 0.187 4.148 3.960 0.001 0.000 0.299 68 G HA3 0.187 4.148 3.960 0.001 0.000 0.299 68 G C -1.960 172.801 174.900 -0.232 0.000 1.274 68 G CA -0.834 44.223 45.100 -0.071 0.000 0.853 68 G HN 0.334 nan 8.290 nan 0.000 0.493 69 Y N -0.176 120.035 120.300 -0.148 0.000 2.299 69 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 69 Y C 0.996 176.752 175.900 -0.240 0.000 1.164 69 Y CA -0.377 57.576 58.100 -0.246 0.000 1.234 69 Y CB 1.800 39.915 38.460 -0.576 0.000 1.219 69 Y HN 0.236 nan 8.280 nan 0.000 0.497 70 V N 5.871 125.789 119.914 0.008 0.000 2.446 70 V HA -0.061 4.059 4.120 0.001 0.000 0.276 70 V C 1.034 177.112 176.094 -0.026 0.000 1.030 70 V CA 0.515 62.806 62.300 -0.015 0.000 1.033 70 V CB -0.214 31.639 31.823 0.049 0.000 0.993 70 V HN 0.838 nan 8.190 nan 0.000 0.477 71 I N -0.196 120.319 120.570 -0.093 0.000 4.070 71 I HA 0.537 4.708 4.170 0.001 0.000 0.328 71 I C 0.323 176.449 176.117 0.014 0.000 1.298 71 I CA 0.382 61.671 61.300 -0.019 0.000 1.173 71 I CB 0.783 38.737 38.000 -0.077 0.000 1.051 71 I HN 0.523 nan 8.210 nan 0.000 0.409 72 D N 0.755 121.112 120.400 -0.072 0.000 2.653 72 D HA 0.405 5.046 4.640 0.001 0.000 0.258 72 D C -1.643 174.633 176.300 -0.040 0.000 1.252 72 D CA -0.288 53.697 54.000 -0.026 0.000 0.777 72 D CB 2.507 43.294 40.800 -0.022 0.000 1.339 72 D HN 0.294 nan 8.370 nan 0.000 0.422 73 E N 0.526 120.728 120.200 0.003 0.000 2.335 73 E HA 0.530 4.880 4.350 0.001 0.000 0.280 73 E C -1.290 175.324 176.600 0.023 0.000 0.918 73 E CA -0.538 55.860 56.400 -0.002 0.000 0.765 73 E CB 1.523 31.221 29.700 -0.003 0.000 1.218 73 E HN 0.491 nan 8.360 nan 0.000 0.425 74 T N 0.325 114.891 114.554 0.021 0.000 2.858 74 T HA 0.348 4.699 4.350 0.001 0.000 0.285 74 T C 1.088 175.806 174.700 0.029 0.000 1.052 74 T CA -0.630 61.490 62.100 0.033 0.000 1.009 74 T CB 1.522 70.416 68.868 0.044 0.000 1.241 74 T HN 0.617 nan 8.240 nan 0.000 0.542 75 R N 0.637 121.157 120.500 0.034 0.000 2.113 75 R HA -0.167 4.174 4.340 0.001 0.000 0.244 75 R C 0.943 177.266 176.300 0.038 0.000 1.142 75 R CA 2.381 58.501 56.100 0.034 0.000 0.953 75 R CB -0.387 29.934 30.300 0.035 0.000 0.860 75 R HN 0.687 nan 8.270 nan 0.000 0.438 76 N N -0.825 117.900 118.700 0.042 0.000 2.433 76 N HA 0.194 4.934 4.740 0.001 0.000 0.270 76 N C -1.597 173.946 175.510 0.054 0.000 1.354 76 N CA -0.321 52.761 53.050 0.054 0.000 0.889 76 N CB 0.675 39.197 38.487 0.058 0.000 1.285 76 N HN 0.081 nan 8.380 nan 0.000 0.503 77 M N 0.575 120.196 119.600 0.035 0.000 2.365 77 M HA 0.480 4.960 4.480 0.001 0.000 0.287 77 M C -2.106 174.181 176.300 -0.020 0.000 1.154 77 M CA -0.329 54.980 55.300 0.015 0.000 0.941 77 M CB 2.016 34.627 32.600 0.019 0.000 1.704 77 M HN -0.074 nan 8.290 nan 0.000 0.479 78 L N 4.004 125.195 121.223 -0.054 0.000 2.341 78 L HA 0.725 5.065 4.340 0.001 0.000 0.278 78 L C -0.947 175.857 176.870 -0.111 0.000 1.005 78 L CA -1.194 53.584 54.840 -0.104 0.000 0.818 78 L CB 1.955 43.895 42.059 -0.198 0.000 1.259 78 L HN 0.387 nan 8.230 nan 0.000 0.418 79 V N 4.855 124.680 119.914 -0.149 0.000 2.406 79 V HA 0.394 4.515 4.120 0.001 0.000 0.272 79 V C 0.112 176.101 176.094 -0.174 0.000 1.043 79 V CA -0.113 62.051 62.300 -0.227 0.000 0.915 79 V CB 1.459 32.962 31.823 -0.533 0.000 0.988 79 V HN 0.484 nan 8.190 nan 0.000 0.466 80 I N 3.930 124.464 120.570 -0.059 0.000 2.509 80 I HA 0.717 4.888 4.170 0.001 0.000 0.293 80 I C 0.134 176.308 176.117 0.096 0.000 1.020 80 I CA -0.559 60.756 61.300 0.025 0.000 1.088 80 I CB 2.012 40.060 38.000 0.080 0.000 1.267 80 I HN 0.634 nan 8.210 nan 0.000 0.430 81 A N 4.442 127.279 122.820 0.029 0.000 2.285 81 A HA 0.816 5.136 4.320 0.001 0.000 0.310 81 A C 0.093 177.748 177.584 0.119 0.000 1.266 81 A CA -0.186 51.870 52.037 0.032 0.000 0.832 81 A CB 0.733 19.695 19.000 -0.063 0.000 1.163 81 A HN 0.891 nan 8.150 nan 0.000 0.499 82 G N 0.738 109.672 108.800 0.223 0.000 3.069 82 G HA2 0.309 4.270 3.960 0.001 0.000 0.205 82 G HA3 0.309 4.270 3.960 0.001 0.000 0.205 82 G C 0.599 175.579 174.900 0.133 0.000 1.771 82 G CA 0.740 45.990 45.100 0.249 0.000 0.739 82 G HN 0.519 nan 8.290 nan 0.000 0.784 83 D N 0.076 120.576 120.400 0.167 0.000 2.264 83 D HA 0.050 4.690 4.640 0.001 0.000 0.208 83 D C 1.167 177.379 176.300 -0.146 0.000 0.966 83 D CA 0.749 54.779 54.000 0.049 0.000 0.864 83 D CB 0.175 41.059 40.800 0.139 0.000 0.933 83 D HN 0.481 nan 8.370 nan 0.000 0.499 84 R N -1.674 118.553 120.500 -0.455 0.000 2.781 84 R HA 0.514 4.854 4.340 0.001 0.000 0.268 84 R C -1.063 174.805 176.300 -0.719 0.000 1.047 84 R CA -0.922 54.829 56.100 -0.581 0.000 0.925 84 R CB 0.472 30.362 30.300 -0.684 0.000 1.246 84 R HN -0.145 nan 8.270 nan 0.000 0.456 85 I N 1.244 121.514 120.570 -0.500 0.000 2.342 85 I HA 0.311 4.482 4.170 0.001 0.000 0.291 85 I C -0.439 175.472 176.117 -0.343 0.000 1.010 85 I CA -0.185 60.934 61.300 -0.301 0.000 1.308 85 I CB 0.813 38.758 38.000 -0.092 0.000 1.400 85 I HN 0.259 nan 8.210 nan 0.000 0.488 86 W N 5.818 127.118 121.300 0.001 0.000 2.587 86 W HA 0.404 5.069 4.660 0.007 0.000 0.324 86 W C -0.519 175.959 176.519 -0.069 0.000 1.040 86 W CA -0.945 56.419 57.345 0.032 0.000 1.222 86 W CB 1.669 31.157 29.460 0.048 0.000 1.381 86 W HN 0.273 nan 8.180 nan 0.000 0.483 87 K N 2.851 123.357 120.400 0.176 0.000 2.292 87 K HA 0.354 4.675 4.320 0.001 0.000 0.270 87 K C -0.237 176.259 176.600 -0.174 0.000 1.062 87 K CA -0.456 55.843 56.287 0.020 0.000 0.916 87 K CB 1.625 34.164 32.500 0.065 0.000 1.166 87 K HN 0.266 nan 8.250 nan 0.000 0.458 88 V N 1.428 121.158 119.914 -0.307 0.000 2.459 88 V HA 0.578 4.698 4.120 0.001 0.000 0.295 88 V C -2.648 173.340 176.094 -0.177 0.000 1.029 88 V CA -2.724 59.217 62.300 -0.598 0.000 0.874 88 V CB 1.411 32.811 31.823 -0.705 0.000 0.985 88 V HN 0.499 nan 8.190 nan 0.000 0.438 89 P HA 0.352 nan 4.420 nan 0.000 0.278 89 P C 0.004 177.394 177.300 0.150 0.000 1.238 89 P CA -0.337 62.799 63.100 0.060 0.000 0.794 89 P CB 1.421 33.190 31.700 0.115 0.000 0.955 90 K N 1.466 121.971 120.400 0.175 0.000 2.007 90 K HA -0.117 4.203 4.320 0.001 0.000 0.206 90 K C 1.482 178.195 176.600 0.188 0.000 1.047 90 K CA 1.903 58.357 56.287 0.278 0.000 0.937 90 K CB -0.418 32.191 32.500 0.183 0.000 0.718 90 K HN 0.576 nan 8.250 nan 0.000 0.438 91 D N 1.022 121.489 120.400 0.112 0.000 2.264 91 D HA -0.110 4.530 4.640 0.001 0.000 0.208 91 D C 1.464 177.779 176.300 0.025 0.000 0.966 91 D CA 0.998 55.038 54.000 0.067 0.000 0.864 91 D CB -0.197 40.637 40.800 0.057 0.000 0.933 91 D HN 0.193 nan 8.370 nan 0.000 0.499 92 V N -3.185 116.740 119.914 0.017 0.000 3.376 92 V HA 0.393 4.513 4.120 0.001 0.000 0.313 92 V C 0.298 176.327 176.094 -0.109 0.000 1.393 92 V CA -0.571 61.705 62.300 -0.040 0.000 1.125 92 V CB -0.396 31.401 31.823 -0.043 0.000 1.037 92 V HN -0.011 nan 8.190 nan 0.000 0.440 93 S N 0.424 116.016 115.700 -0.181 0.000 2.599 93 S HA 0.840 5.310 4.470 0.001 0.000 0.294 93 S C -0.670 173.584 174.600 -0.577 0.000 1.094 93 S CA -0.490 57.444 58.200 -0.442 0.000 0.931 93 S CB 2.438 65.216 63.200 -0.703 0.000 1.093 93 S HN 0.286 nan 8.310 nan 0.000 0.488 94 I N 1.931 122.112 120.570 -0.647 0.000 2.436 94 I HA 0.473 4.643 4.170 0.001 0.000 0.289 94 I C -1.406 174.350 176.117 -0.602 0.000 1.010 94 I CA -0.332 60.687 61.300 -0.468 0.000 1.098 94 I CB 1.171 39.029 38.000 -0.236 0.000 1.266 94 I HN 0.469 nan 8.210 nan 0.000 0.434 95 F N 3.810 123.658 119.950 -0.170 0.000 2.469 95 F HA 0.428 4.955 4.527 0.000 0.000 0.332 95 F C 0.362 175.956 175.800 -0.344 0.000 1.103 95 F CA -0.647 57.132 58.000 -0.369 0.000 0.979 95 F CB 1.675 40.311 39.000 -0.606 0.000 1.137 95 F HN 0.392 nan 8.300 nan 0.000 0.463 96 E N 3.966 124.040 120.200 -0.210 0.000 2.101 96 E HA 0.322 4.673 4.350 0.001 0.000 0.260 96 E C -1.439 175.004 176.600 -0.261 0.000 0.897 96 E CA -0.436 55.870 56.400 -0.156 0.000 0.744 96 E CB 0.676 30.311 29.700 -0.108 0.000 1.140 96 E HN 0.433 nan 8.360 nan 0.000 0.419 97 F N 1.999 121.936 119.950 -0.023 0.000 2.371 97 F HA 0.243 4.770 4.527 0.000 0.000 0.329 97 F C 0.868 176.616 175.800 -0.085 0.000 1.107 97 F CA -0.500 57.455 58.000 -0.076 0.000 1.137 97 F CB 1.072 40.011 39.000 -0.102 0.000 1.214 97 F HN 0.395 nan 8.300 nan 0.000 0.536 98 E N 1.683 121.944 120.200 0.102 0.000 2.113 98 E HA 0.583 4.934 4.350 0.001 0.000 0.273 98 E C -0.825 175.770 176.600 -0.008 0.000 0.924 98 E CA -0.733 55.679 56.400 0.020 0.000 0.764 98 E CB 1.126 30.812 29.700 -0.025 0.000 1.104 98 E HN 0.738 nan 8.360 nan 0.000 0.406 99 A N 3.542 126.349 122.820 -0.022 0.000 2.280 99 A HA 0.049 4.369 4.320 0.001 0.000 0.268 99 A C 1.048 178.617 177.584 -0.026 0.000 1.111 99 A CA 0.163 52.166 52.037 -0.058 0.000 0.814 99 A CB 0.256 19.227 19.000 -0.049 0.000 1.093 99 A HN 0.930 nan 8.150 nan 0.000 0.498 100 D N -0.163 120.225 120.400 -0.020 0.000 2.218 100 D HA -0.208 4.432 4.640 0.001 0.000 0.204 100 D C 0.424 176.740 176.300 0.028 0.000 0.976 100 D CA 1.556 55.568 54.000 0.021 0.000 0.853 100 D CB -0.373 40.450 40.800 0.038 0.000 0.939 100 D HN 0.640 nan 8.370 nan 0.000 0.481 101 D N -0.400 120.010 120.400 0.016 0.000 2.355 101 D HA 0.101 4.741 4.640 0.001 0.000 0.218 101 D C 1.762 178.071 176.300 0.016 0.000 1.004 101 D CA 0.897 54.908 54.000 0.018 0.000 0.880 101 D CB -0.144 40.664 40.800 0.014 0.000 0.911 101 D HN 0.415 nan 8.370 nan 0.000 0.528 102 G N 0.034 108.842 108.800 0.013 0.000 2.176 102 G HA2 -0.255 3.705 3.960 0.001 0.000 0.232 102 G HA3 -0.255 3.705 3.960 0.001 0.000 0.232 102 G C 0.517 175.418 174.900 0.002 0.000 0.986 102 G CA 0.359 45.464 45.100 0.009 0.000 0.643 102 G HN 0.770 nan 8.290 nan 0.000 0.522 103 T N -0.941 113.614 114.554 0.002 0.000 2.813 103 T HA 0.616 4.967 4.350 0.001 0.000 0.297 103 T C -0.010 174.690 174.700 0.002 0.000 1.036 103 T CA -0.031 62.070 62.100 0.001 0.000 1.044 103 T CB 1.861 70.729 68.868 0.001 0.000 0.993 103 T HN 0.171 nan 8.240 nan 0.000 0.535 104 K N 1.284 121.686 120.400 0.004 0.000 2.259 104 K HA 0.555 4.876 4.320 0.001 0.000 0.252 104 K C -0.673 175.943 176.600 0.026 0.000 0.936 104 K CA -0.655 55.639 56.287 0.012 0.000 0.810 104 K CB 2.112 34.611 32.500 -0.003 0.000 1.143 104 K HN 0.663 nan 8.250 nan 0.000 0.427 105 I N 2.516 123.124 120.570 0.064 0.000 2.362 105 I HA 0.271 4.442 4.170 0.001 0.000 0.289 105 I C -0.016 176.179 176.117 0.130 0.000 0.994 105 I CA -0.609 60.743 61.300 0.086 0.000 1.158 105 I CB 1.340 39.391 38.000 0.085 0.000 1.315 105 I HN 0.171 nan 8.210 nan 0.000 0.451 106 K N 7.314 127.761 120.400 0.078 0.000 2.235 106 K HA 0.731 5.051 4.320 0.001 0.000 0.266 106 K C -1.029 175.622 176.600 0.084 0.000 0.980 106 K CA -0.630 55.697 56.287 0.066 0.000 0.849 106 K CB 2.633 35.141 32.500 0.013 0.000 1.098 106 K HN 0.518 nan 8.250 nan 0.000 0.445 107 I N 3.766 124.412 120.570 0.126 0.000 2.743 107 I HA 0.287 4.458 4.170 0.001 0.000 0.292 107 I C -2.797 173.403 176.117 0.138 0.000 1.343 107 I CA -2.393 58.984 61.300 0.128 0.000 1.038 107 I CB 2.603 40.701 38.000 0.163 0.000 1.311 107 I HN 0.366 nan 8.210 nan 0.000 0.426 108 P HA 0.194 nan 4.420 nan 0.000 0.271 108 P C 0.585 177.972 177.300 0.145 0.000 1.216 108 P CA -0.002 63.126 63.100 0.046 0.000 0.771 108 P CB 0.959 32.666 31.700 0.011 0.000 0.864 109 G N 2.919 111.828 108.800 0.181 0.000 2.450 109 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 109 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 109 G C 1.284 176.301 174.900 0.195 0.000 1.130 109 G CA 0.343 45.673 45.100 0.383 0.000 0.760 109 G HN 0.624 nan 8.290 nan 0.000 0.557 110 E N 1.342 121.604 120.200 0.103 0.000 2.136 110 E HA -0.290 4.060 4.350 0.001 0.000 0.202 110 E C 2.265 178.897 176.600 0.053 0.000 1.019 110 E CA 1.264 57.702 56.400 0.063 0.000 0.819 110 E CB -0.406 29.313 29.700 0.032 0.000 0.739 110 E HN 0.480 nan 8.360 nan 0.000 0.458 111 R N -0.221 120.309 120.500 0.050 0.000 2.280 111 R HA 0.047 4.388 4.340 0.001 0.000 0.207 111 R C 2.057 178.359 176.300 0.002 0.000 1.043 111 R CA 0.710 56.817 56.100 0.013 0.000 1.006 111 R CB -0.063 30.231 30.300 -0.010 0.000 0.885 111 R HN 0.299 nan 8.270 nan 0.000 0.467 112 L N 0.402 121.649 121.223 0.041 0.000 2.693 112 L HA 0.176 4.516 4.340 0.001 0.000 0.235 112 L C 0.227 177.114 176.870 0.029 0.000 1.127 112 L CA -0.330 54.521 54.840 0.018 0.000 0.914 112 L CB 0.670 42.744 42.059 0.025 0.000 1.193 112 L HN -0.155 nan 8.230 nan 0.000 0.502 113 V N 1.645 121.585 119.914 0.044 0.000 2.599 113 V HA 0.451 4.572 4.120 0.001 0.000 0.300 113 V C 0.802 176.917 176.094 0.035 0.000 1.034 113 V CA 0.616 62.943 62.300 0.044 0.000 1.115 113 V CB 0.237 32.088 31.823 0.047 0.000 0.934 113 V HN 0.511 nan 8.190 nan 0.000 0.485 114 G N 4.648 113.469 108.800 0.035 0.000 2.379 114 G HA2 0.013 3.973 3.960 0.001 0.000 0.609 114 G HA3 0.013 3.973 3.960 0.001 0.000 0.609 114 G C -0.786 174.133 174.900 0.031 0.000 1.484 114 G CA -1.149 43.971 45.100 0.034 0.000 0.921 114 G HN 0.685 nan 8.290 nan 0.000 0.658 115 R N 2.379 122.898 120.500 0.031 0.000 2.698 115 R HA 0.190 4.530 4.340 0.001 0.000 0.266 115 R C -0.943 175.375 176.300 0.029 0.000 1.026 115 R CA -0.378 55.739 56.100 0.029 0.000 1.102 115 R CB 0.774 31.091 30.300 0.028 0.000 0.978 115 R HN 0.381 nan 8.270 nan 0.000 0.436 116 P HA -0.255 nan 4.420 nan 0.000 0.215 116 P C 0.825 178.143 177.300 0.030 0.000 1.153 116 P CA 1.483 64.599 63.100 0.028 0.000 0.853 116 P CB 0.029 31.747 31.700 0.029 0.000 0.788 117 E N -0.215 120.000 120.200 0.025 0.000 2.106 117 E HA -0.144 4.206 4.350 0.001 0.000 0.192 117 E C 1.686 178.300 176.600 0.023 0.000 0.984 117 E CA 1.231 57.642 56.400 0.019 0.000 0.806 117 E CB -0.990 28.717 29.700 0.013 0.000 0.750 117 E HN 0.153 nan 8.360 nan 0.000 0.458 118 M N 0.606 120.224 119.600 0.029 0.000 2.557 118 M HA 0.052 4.532 4.480 0.001 0.000 0.259 118 M C 1.907 178.240 176.300 0.055 0.000 1.086 118 M CA 0.776 56.097 55.300 0.035 0.000 1.096 118 M CB -0.630 31.990 32.600 0.033 0.000 1.424 118 M HN 0.099 nan 8.290 nan 0.000 0.488 119 R N -0.633 119.908 120.500 0.068 0.000 2.275 119 R HA 0.003 4.343 4.340 0.001 0.000 0.199 119 R C 1.838 178.249 176.300 0.185 0.000 0.989 119 R CA 0.098 56.267 56.100 0.114 0.000 1.016 119 R CB -0.088 30.266 30.300 0.089 0.000 0.918 119 R HN 0.164 nan 8.270 nan 0.000 0.473 120 L N 1.835 123.119 121.223 0.101 0.000 2.042 120 L HA -0.169 4.172 4.340 0.001 0.000 0.210 120 L C 0.229 177.089 176.870 -0.016 0.000 1.076 120 L CA 1.863 56.733 54.840 0.051 0.000 0.749 120 L CB -0.385 41.663 42.059 -0.020 0.000 0.893 120 L HN 0.022 nan 8.230 nan 0.000 0.432 121 K N 0.617 121.024 120.400 0.010 0.000 2.267 121 K HA 0.265 4.586 4.320 0.001 0.000 0.282 121 K C 0.109 176.793 176.600 0.140 0.000 1.078 121 K CA -0.788 55.487 56.287 -0.020 0.000 0.903 121 K CB 0.859 33.347 32.500 -0.020 0.000 1.111 121 K HN -0.146 nan 8.250 nan 0.000 0.475 122 K N 0.000 120.554 120.400 0.257 0.000 2.780 122 K HA 0.000 4.320 4.320 0.001 0.000 0.191 122 K CA 0.000 56.641 56.287 0.590 0.000 0.838 122 K CB 0.000 32.663 32.500 0.272 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543