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 2pi0_1_C DATA FIRST_RESID 4 DATA SEQUENCE PKPRILPWLV SQLDLGQLEG VAWVNKSRTR FRIPWKHGLR QDAQQEDFGI DATA SEQUENCE FQAWAEATGA YVPGRDKPDL PTWKRNFRSA LNRKEGLRLA EDRSKDPHDP DATA SEQUENCE HKIYEFV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.282 177.300 -0.030 0.000 1.155 4 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 5 K N 1.400 121.785 120.400 -0.025 0.000 2.218 5 K HA 0.544 4.863 4.320 -0.001 0.000 0.276 5 K C -1.966 174.636 176.600 0.003 0.000 1.022 5 K CA -1.262 54.995 56.287 -0.051 0.000 0.946 5 K CB 0.153 32.626 32.500 -0.046 0.000 1.000 5 K HN 0.358 nan 8.250 nan 0.000 0.468 6 P HA 0.045 nan 4.420 nan 0.000 0.269 6 P C -0.915 176.542 177.300 0.262 0.000 1.215 6 P CA -0.029 63.137 63.100 0.109 0.000 0.780 6 P CB 0.594 32.346 31.700 0.087 0.000 0.898 7 R N 1.353 121.991 120.500 0.229 0.000 2.438 7 R HA 0.225 4.564 4.340 -0.001 0.000 0.287 7 R C 1.490 177.918 176.300 0.213 0.000 1.077 7 R CA -0.400 55.820 56.100 0.200 0.000 1.034 7 R CB 0.452 30.829 30.300 0.128 0.000 0.993 7 R HN 0.514 nan 8.270 nan 0.000 0.459 8 I N 2.897 123.449 120.570 -0.030 0.000 2.353 8 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 8 I C 1.479 177.558 176.117 -0.063 0.000 1.119 8 I CA 1.257 62.297 61.300 -0.433 0.000 1.417 8 I CB 0.206 37.591 38.000 -1.025 0.000 1.078 8 I HN 0.612 nan 8.210 nan 0.000 0.421 9 L N 0.912 122.150 121.223 0.025 0.000 2.027 9 L HA -0.070 4.270 4.340 -0.001 0.000 0.206 9 L C -0.304 176.662 176.870 0.160 0.000 1.074 9 L CA 1.114 56.042 54.840 0.147 0.000 0.745 9 L CB -2.410 39.778 42.059 0.214 0.000 0.898 9 L HN 0.221 nan 8.230 nan 0.000 0.433 10 P HA -0.204 nan 4.420 nan 0.000 0.217 10 P C 1.291 178.688 177.300 0.161 0.000 1.150 10 P CA 1.172 64.337 63.100 0.109 0.000 0.832 10 P CB -0.117 31.647 31.700 0.108 0.000 0.787 11 W N 0.289 121.620 121.300 0.053 0.000 2.342 11 W HA -0.142 4.518 4.660 -0.001 0.000 0.297 11 W C 1.995 178.530 176.519 0.026 0.000 1.213 11 W CA 1.275 58.672 57.345 0.086 0.000 1.251 11 W CB -0.879 28.715 29.460 0.222 0.000 1.136 11 W HN -0.199 nan 8.180 nan 0.000 0.526 12 L N -0.478 120.842 121.223 0.161 0.000 1.994 12 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 12 L C 2.400 179.108 176.870 -0.270 0.000 1.071 12 L CA 1.607 56.377 54.840 -0.118 0.000 0.745 12 L CB -1.177 40.834 42.059 -0.081 0.000 0.892 12 L HN -0.157 nan 8.230 nan 0.000 0.431 13 V N -1.066 118.785 119.914 -0.104 0.000 2.282 13 V HA -0.381 3.738 4.120 -0.001 0.000 0.249 13 V C 2.668 178.741 176.094 -0.035 0.000 1.057 13 V CA 2.151 64.447 62.300 -0.007 0.000 1.032 13 V CB -0.712 31.120 31.823 0.016 0.000 0.645 13 V HN 0.498 nan 8.190 nan 0.000 0.447 14 S N -1.105 114.534 115.700 -0.101 0.000 2.365 14 S HA -0.281 4.188 4.470 -0.001 0.000 0.225 14 S C 2.069 176.522 174.600 -0.245 0.000 1.039 14 S CA 1.814 59.931 58.200 -0.137 0.000 1.033 14 S CB -0.260 62.852 63.200 -0.147 0.000 0.887 14 S HN 0.628 nan 8.310 nan 0.000 0.447 15 Q N 0.664 120.195 119.800 -0.447 0.000 2.079 15 Q HA 0.024 4.364 4.340 -0.001 0.000 0.200 15 Q C 2.362 178.129 176.000 -0.388 0.000 0.974 15 Q CA 1.092 56.583 55.803 -0.519 0.000 0.840 15 Q CB -0.715 27.523 28.738 -0.834 0.000 0.898 15 Q HN 0.552 nan 8.270 nan 0.000 0.430 16 L N 0.789 121.736 121.223 -0.459 0.000 2.012 16 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 16 L C 2.000 178.747 176.870 -0.205 0.000 1.073 16 L CA 1.288 55.766 54.840 -0.603 0.000 0.748 16 L CB -0.471 40.759 42.059 -1.382 0.000 0.891 16 L HN 0.100 nan 8.230 nan 0.000 0.431 17 D N 0.072 120.536 120.400 0.106 0.000 2.097 17 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 17 D C 2.370 178.710 176.300 0.066 0.000 0.989 17 D CA 1.181 55.320 54.000 0.232 0.000 0.827 17 D CB -0.216 40.685 40.800 0.168 0.000 0.966 17 D HN 0.200 nan 8.370 nan 0.000 0.456 18 L N -0.268 120.937 121.223 -0.029 0.000 2.127 18 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 18 L C 1.775 178.615 176.870 -0.049 0.000 1.089 18 L CA 0.994 55.803 54.840 -0.052 0.000 0.757 18 L CB -0.616 41.383 42.059 -0.101 0.000 0.899 18 L HN 0.203 nan 8.230 nan 0.000 0.434 19 G N -0.673 108.082 108.800 -0.075 0.000 2.233 19 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.270 19 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.270 19 G C 0.768 175.629 174.900 -0.065 0.000 1.011 19 G CA 0.427 45.490 45.100 -0.063 0.000 0.762 19 G HN 0.359 nan 8.290 nan 0.000 0.511 20 Q N -0.997 118.753 119.800 -0.084 0.000 2.415 20 Q HA 0.290 4.630 4.340 -0.001 0.000 0.206 20 Q C 1.016 176.969 176.000 -0.080 0.000 0.946 20 Q CA 0.677 56.437 55.803 -0.072 0.000 0.951 20 Q CB 0.173 28.869 28.738 -0.069 0.000 1.026 20 Q HN 0.708 nan 8.270 nan 0.000 0.510 21 L N 0.834 121.997 121.223 -0.101 0.000 2.376 21 L HA 0.302 4.641 4.340 -0.001 0.000 0.275 21 L C 0.280 177.097 176.870 -0.089 0.000 0.987 21 L CA -0.879 53.900 54.840 -0.101 0.000 0.828 21 L CB 1.880 43.856 42.059 -0.138 0.000 1.249 21 L HN -0.223 nan 8.230 nan 0.000 0.409 22 E N 2.436 122.596 120.200 -0.067 0.000 2.694 22 E HA -0.011 4.338 4.350 -0.001 0.000 0.250 22 E C 1.229 177.794 176.600 -0.057 0.000 0.963 22 E CA 1.420 57.790 56.400 -0.051 0.000 0.949 22 E CB 0.654 30.332 29.700 -0.036 0.000 0.911 22 E HN 0.845 nan 8.360 nan 0.000 0.500 23 G N 2.634 111.406 108.800 -0.047 0.000 2.175 23 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 23 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 23 G C 0.314 175.190 174.900 -0.041 0.000 0.979 23 G CA 0.393 45.468 45.100 -0.042 0.000 0.663 23 G HN 0.418 nan 8.290 nan 0.000 0.533 24 V N 0.933 120.804 119.914 -0.071 0.000 2.334 24 V HA 0.743 4.863 4.120 -0.001 0.000 0.267 24 V C 0.546 176.565 176.094 -0.124 0.000 1.040 24 V CA 0.411 62.658 62.300 -0.087 0.000 0.866 24 V CB 0.676 32.406 31.823 -0.154 0.000 1.019 24 V HN 1.381 nan 8.190 nan 0.000 0.468 25 A N 4.646 127.413 122.820 -0.089 0.000 2.604 25 A HA 0.719 5.039 4.320 -0.001 0.000 0.295 25 A C -1.363 176.199 177.584 -0.037 0.000 1.067 25 A CA -0.849 51.122 52.037 -0.109 0.000 0.683 25 A CB 0.838 19.837 19.000 -0.002 0.000 1.281 25 A HN 0.671 nan 8.150 nan 0.000 0.407 26 W N 0.778 122.165 121.300 0.145 0.000 2.193 26 W HA 0.372 5.031 4.660 -0.001 0.000 0.338 26 W C 1.104 177.693 176.519 0.116 0.000 1.310 26 W CA 0.464 57.910 57.345 0.168 0.000 1.243 26 W CB 0.825 30.355 29.460 0.115 0.000 1.165 26 W HN 0.696 nan 8.180 nan 0.000 0.566 27 V N 0.296 120.437 119.914 0.378 0.000 3.078 27 V HA 0.332 4.452 4.120 -0.001 0.000 0.344 27 V C -0.375 175.829 176.094 0.183 0.000 1.409 27 V CA -0.399 62.028 62.300 0.212 0.000 1.146 27 V CB -1.152 30.752 31.823 0.134 0.000 1.126 27 V HN 0.666 nan 8.190 nan 0.000 0.513 28 N N -1.056 117.775 118.700 0.219 0.000 2.934 28 N HA 0.376 5.116 4.740 -0.001 0.000 0.253 28 N C 0.117 175.668 175.510 0.069 0.000 1.466 28 N CA -0.627 52.498 53.050 0.125 0.000 0.858 28 N CB 1.840 40.394 38.487 0.112 0.000 1.459 28 N HN -0.156 nan 8.380 nan 0.000 0.532 29 K N -0.171 120.238 120.400 0.015 0.000 2.167 29 K HA 0.094 4.413 4.320 -0.001 0.000 0.203 29 K C 1.258 177.797 176.600 -0.102 0.000 1.052 29 K CA 1.641 57.908 56.287 -0.033 0.000 0.956 29 K CB -0.337 32.151 32.500 -0.019 0.000 0.735 29 K HN 0.656 nan 8.250 nan 0.000 0.451 30 S N -0.029 115.616 115.700 -0.092 0.000 2.593 30 S HA 0.096 4.566 4.470 -0.001 0.000 0.217 30 S C -0.204 174.242 174.600 -0.256 0.000 0.966 30 S CA -0.401 57.722 58.200 -0.128 0.000 0.914 30 S CB -0.403 62.763 63.200 -0.056 0.000 0.776 30 S HN 0.286 nan 8.310 nan 0.000 0.523 31 R N 0.967 121.251 120.500 -0.360 0.000 2.865 31 R HA -0.125 4.214 4.340 -0.001 0.000 0.269 31 R C 0.202 176.261 176.300 -0.401 0.000 0.915 31 R CA 0.828 56.419 56.100 -0.848 0.000 0.715 31 R CB -2.690 26.564 30.300 -1.743 0.000 1.735 31 R HN 0.768 nan 8.270 nan 0.000 0.506 32 T N -3.642 111.052 114.554 0.232 0.000 3.123 32 T HA 0.165 4.515 4.350 -0.001 0.000 0.266 32 T C 0.536 175.653 174.700 0.695 0.000 0.873 32 T CA -0.446 61.978 62.100 0.540 0.000 0.854 32 T CB 0.513 69.561 68.868 0.299 0.000 1.254 32 T HN 0.313 nan 8.240 nan 0.000 0.570 33 R N 1.010 121.869 120.500 0.598 0.000 2.494 33 R HA 0.728 5.067 4.340 -0.001 0.000 0.305 33 R C -1.542 175.098 176.300 0.566 0.000 0.959 33 R CA -0.879 55.475 56.100 0.423 0.000 0.864 33 R CB 1.443 31.873 30.300 0.216 0.000 1.159 33 R HN 0.430 nan 8.270 nan 0.000 0.446 34 F N -0.192 119.907 119.950 0.247 0.000 2.643 34 F HA 0.654 5.181 4.527 -0.001 0.000 0.314 34 F C -0.981 174.886 175.800 0.111 0.000 1.096 34 F CA -1.463 56.606 58.000 0.115 0.000 0.953 34 F CB 1.188 40.105 39.000 -0.139 0.000 1.345 34 F HN 0.376 nan 8.300 nan 0.000 0.468 35 R N 1.926 122.548 120.500 0.204 0.000 2.832 35 R HA 0.860 5.200 4.340 -0.001 0.000 0.271 35 R C -1.764 174.707 176.300 0.285 0.000 0.996 35 R CA -0.967 55.236 56.100 0.173 0.000 0.977 35 R CB 2.209 32.550 30.300 0.069 0.000 1.168 35 R HN 0.678 nan 8.270 nan 0.000 0.482 36 I N 1.432 122.213 120.570 0.352 0.000 2.534 36 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 36 I C -2.564 173.773 176.117 0.368 0.000 1.077 36 I CA -2.805 58.704 61.300 0.348 0.000 1.051 36 I CB 2.083 40.429 38.000 0.577 0.000 1.234 36 I HN 0.475 nan 8.210 nan 0.000 0.425 37 P HA 0.057 nan 4.420 nan 0.000 0.271 37 P C -0.390 177.098 177.300 0.314 0.000 1.216 37 P CA 0.014 63.243 63.100 0.214 0.000 0.776 37 P CB 0.650 32.374 31.700 0.040 0.000 0.881 38 W N 2.353 123.773 121.300 0.200 0.000 1.139 38 W HA 0.261 4.920 4.660 -0.001 0.000 0.302 38 W C -0.260 176.370 176.519 0.184 0.000 0.847 38 W CA -0.316 57.179 57.345 0.250 0.000 1.982 38 W CB 0.407 30.000 29.460 0.222 0.000 1.803 38 W HN 0.201 nan 8.180 nan 0.000 0.492 39 K N 0.897 121.438 120.400 0.234 0.000 2.202 39 K HA 0.080 4.399 4.320 -0.001 0.000 0.264 39 K C -0.285 176.424 176.600 0.181 0.000 1.010 39 K CA -0.073 56.337 56.287 0.205 0.000 0.940 39 K CB 0.465 33.049 32.500 0.140 0.000 0.983 39 K HN 0.353 nan 8.250 nan 0.000 0.475 40 H N 1.299 120.435 119.070 0.111 0.000 2.767 40 H HA 0.218 4.773 4.556 -0.001 0.000 0.316 40 H C 1.674 177.022 175.328 0.034 0.000 1.059 40 H CA 0.872 56.968 56.048 0.081 0.000 1.461 40 H CB 1.043 30.854 29.762 0.081 0.000 1.475 40 H HN 0.781 nan 8.280 nan 0.000 0.531 41 G N 4.934 113.688 108.800 -0.076 0.000 2.503 41 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 41 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 41 G C 1.689 176.656 174.900 0.111 0.000 1.131 41 G CA 0.414 45.499 45.100 -0.025 0.000 0.756 41 G HN 0.662 nan 8.290 nan 0.000 0.572 42 L N -0.262 121.174 121.223 0.355 0.000 2.465 42 L HA 0.113 4.452 4.340 -0.001 0.000 0.224 42 L C 1.578 178.525 176.870 0.127 0.000 1.145 42 L CA -0.115 54.872 54.840 0.245 0.000 0.834 42 L CB -0.050 42.171 42.059 0.269 0.000 0.944 42 L HN 0.105 nan 8.230 nan 0.000 0.451 43 R N 0.276 120.862 120.500 0.143 0.000 2.491 43 R HA -0.047 4.292 4.340 -0.001 0.000 0.283 43 R C 1.341 177.673 176.300 0.052 0.000 1.072 43 R CA -0.079 56.064 56.100 0.072 0.000 1.048 43 R CB 0.659 31.009 30.300 0.082 0.000 0.983 43 R HN 0.093 nan 8.270 nan 0.000 0.450 44 Q N 2.483 122.302 119.800 0.032 0.000 2.224 44 Q HA -0.153 4.187 4.340 -0.001 0.000 0.203 44 Q C -0.336 175.678 176.000 0.024 0.000 0.970 44 Q CA 1.357 57.174 55.803 0.023 0.000 0.865 44 Q CB 0.271 29.017 28.738 0.015 0.000 0.922 44 Q HN 0.637 nan 8.270 nan 0.000 0.445 45 D N 0.530 120.947 120.400 0.029 0.000 2.896 45 D HA 0.366 5.005 4.640 -0.001 0.000 0.240 45 D C -0.777 175.545 176.300 0.038 0.000 1.193 45 D CA -0.184 53.834 54.000 0.030 0.000 0.983 45 D CB 0.122 40.940 40.800 0.029 0.000 1.074 45 D HN 0.216 nan 8.370 nan 0.000 0.496 46 A N -0.227 122.614 122.820 0.035 0.000 2.374 46 A HA 0.785 5.105 4.320 -0.001 0.000 0.317 46 A C 0.017 177.614 177.584 0.022 0.000 1.094 46 A CA -0.217 51.840 52.037 0.034 0.000 0.765 46 A CB 1.720 20.744 19.000 0.039 0.000 1.268 46 A HN 0.557 nan 8.150 nan 0.000 0.438 47 Q N -0.289 119.525 119.800 0.023 0.000 2.870 47 Q HA 0.543 4.883 4.340 -0.001 0.000 0.366 47 Q C 0.682 176.704 176.000 0.037 0.000 0.738 47 Q CA 0.462 56.279 55.803 0.023 0.000 0.870 47 Q CB -0.153 28.600 28.738 0.025 0.000 1.237 47 Q HN 0.882 nan 8.270 nan 0.000 0.497 48 Q N -0.604 119.229 119.800 0.054 0.000 2.079 48 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 48 Q C 1.373 177.435 176.000 0.103 0.000 0.974 48 Q CA 2.426 58.291 55.803 0.103 0.000 0.840 48 Q CB 0.309 29.115 28.738 0.113 0.000 0.898 48 Q HN 0.694 nan 8.270 nan 0.000 0.430 49 E N -0.232 119.999 120.200 0.052 0.000 2.479 49 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 49 E C 0.326 176.918 176.600 -0.013 0.000 1.049 49 E CA 0.158 56.567 56.400 0.014 0.000 0.870 49 E CB 0.129 29.831 29.700 0.002 0.000 0.944 49 E HN 0.337 nan 8.360 nan 0.000 0.492 50 D N -1.064 119.345 120.400 0.014 0.000 2.312 50 D HA -0.135 4.505 4.640 -0.001 0.000 0.211 50 D C 0.608 176.912 176.300 0.006 0.000 0.964 50 D CA 0.770 54.776 54.000 0.010 0.000 0.877 50 D CB 0.160 40.982 40.800 0.037 0.000 0.924 50 D HN 0.328 nan 8.370 nan 0.000 0.515 51 F N 0.645 120.634 119.950 0.065 0.000 2.923 51 F HA 0.594 5.120 4.527 -0.001 0.000 0.314 51 F C 1.877 177.652 175.800 -0.042 0.000 1.196 51 F CA -0.143 57.978 58.000 0.203 0.000 1.320 51 F CB -0.450 38.825 39.000 0.458 0.000 0.953 51 F HN -0.056 nan 8.300 nan 0.000 0.505 52 G N 1.384 110.046 108.800 -0.231 0.000 2.587 52 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 52 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 52 G C 1.599 176.331 174.900 -0.281 0.000 1.240 52 G CA 1.925 46.892 45.100 -0.221 0.000 0.794 52 G HN 0.674 nan 8.290 nan 0.000 0.580 53 I N -0.302 119.957 120.570 -0.519 0.000 2.493 53 I HA 0.073 4.242 4.170 -0.001 0.000 0.254 53 I C 2.265 178.228 176.117 -0.256 0.000 1.160 53 I CA 0.341 61.431 61.300 -0.350 0.000 1.445 53 I CB -0.942 36.768 38.000 -0.484 0.000 1.086 53 I HN 0.048 nan 8.210 nan 0.000 0.433 54 F N 1.136 120.902 119.950 -0.307 0.000 2.102 54 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 54 F C 2.761 178.468 175.800 -0.156 0.000 1.105 54 F CA 1.543 59.446 58.000 -0.162 0.000 1.239 54 F CB -1.395 37.556 39.000 -0.081 0.000 0.991 54 F HN 0.188 nan 8.300 nan 0.000 0.474 55 Q N 0.438 120.148 119.800 -0.150 0.000 2.016 55 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 55 Q C 2.418 178.213 176.000 -0.343 0.000 0.978 55 Q CA 1.487 56.851 55.803 -0.731 0.000 0.833 55 Q CB -0.319 28.059 28.738 -0.600 0.000 0.895 55 Q HN 0.317 nan 8.270 nan 0.000 0.427 56 A N 1.332 124.122 122.820 -0.051 0.000 1.927 56 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 56 A C 1.857 179.573 177.584 0.220 0.000 1.185 56 A CA 1.551 53.701 52.037 0.190 0.000 0.639 56 A CB -1.592 17.625 19.000 0.361 0.000 0.820 56 A HN 0.851 nan 8.150 nan 0.000 0.451 57 W N 0.415 121.659 121.300 -0.094 0.000 2.381 57 W HA -0.111 4.549 4.660 -0.001 0.000 0.301 57 W C 2.241 178.544 176.519 -0.359 0.000 1.205 57 W CA 1.599 58.632 57.345 -0.520 0.000 1.285 57 W CB -0.147 29.168 29.460 -0.242 0.000 1.133 57 W HN 0.432 nan 8.180 nan 0.000 0.521 58 A N 0.608 123.164 122.820 -0.441 0.000 1.969 58 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 58 A C 1.814 179.179 177.584 -0.365 0.000 1.169 58 A CA 1.682 53.429 52.037 -0.484 0.000 0.635 58 A CB -0.714 17.885 19.000 -0.669 0.000 0.810 58 A HN 0.457 nan 8.150 nan 0.000 0.445 59 E N -0.355 119.666 120.200 -0.297 0.000 2.112 59 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 59 E C 2.325 178.780 176.600 -0.241 0.000 0.979 59 E CA 0.677 56.961 56.400 -0.193 0.000 0.814 59 E CB -0.218 29.422 29.700 -0.099 0.000 0.762 59 E HN 0.600 nan 8.360 nan 0.000 0.460 60 A N 1.402 124.020 122.820 -0.336 0.000 1.902 60 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 60 A C 2.408 179.699 177.584 -0.489 0.000 1.181 60 A CA 2.081 53.894 52.037 -0.373 0.000 0.623 60 A CB -0.884 17.766 19.000 -0.583 0.000 0.818 60 A HN 0.364 nan 8.150 nan 0.000 0.443 61 T N -4.383 109.738 114.554 -0.722 0.000 3.129 61 T HA 0.387 4.737 4.350 -0.001 0.000 0.251 61 T C 1.392 175.888 174.700 -0.340 0.000 1.117 61 T CA 1.064 62.799 62.100 -0.608 0.000 1.034 61 T CB -0.036 68.347 68.868 -0.808 0.000 0.968 61 T HN 1.728 nan 8.240 nan 0.000 0.526 62 G N 0.747 109.380 108.800 -0.278 0.000 2.162 62 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 62 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 62 G C 1.125 175.946 174.900 -0.132 0.000 0.976 62 G CA 0.241 45.235 45.100 -0.176 0.000 0.655 62 G HN 1.024 nan 8.290 nan 0.000 0.533 63 A N -0.832 121.899 122.820 -0.148 0.000 1.898 63 A HA 0.330 4.649 4.320 -0.001 0.000 0.216 63 A C 1.061 178.687 177.584 0.071 0.000 1.181 63 A CA 1.852 53.864 52.037 -0.042 0.000 0.620 63 A CB -0.087 18.887 19.000 -0.043 0.000 0.819 63 A HN 1.463 nan 8.150 nan 0.000 0.442 64 Y N -0.239 119.995 120.300 -0.112 0.000 2.334 64 Y HA 0.528 5.078 4.550 -0.001 0.000 0.336 64 Y C -0.928 174.925 175.900 -0.078 0.000 0.960 64 Y CA -1.538 56.532 58.100 -0.050 0.000 1.164 64 Y CB 1.568 39.968 38.460 -0.100 0.000 1.155 64 Y HN -0.106 nan 8.280 nan 0.000 0.478 65 V N 9.737 129.340 119.914 -0.518 0.000 2.313 65 V HA 0.338 4.458 4.120 -0.001 0.000 0.278 65 V C -2.237 173.400 176.094 -0.763 0.000 1.017 65 V CA -2.281 59.699 62.300 -0.533 0.000 0.823 65 V CB 1.119 32.793 31.823 -0.248 0.000 1.010 65 V HN 0.716 nan 8.190 nan 0.000 0.443 66 P HA 0.150 nan 4.420 nan 0.000 0.258 66 P C 1.081 178.242 177.300 -0.231 0.000 1.172 66 P CA 1.599 64.373 63.100 -0.544 0.000 0.762 66 P CB 0.446 32.023 31.700 -0.205 0.000 0.764 67 G N 3.356 112.090 108.800 -0.110 0.000 2.308 67 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.221 67 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.221 67 G C 1.329 176.203 174.900 -0.044 0.000 1.032 67 G CA 0.364 45.435 45.100 -0.048 0.000 0.623 67 G HN 0.578 nan 8.290 nan 0.000 0.506 68 R N 1.031 121.479 120.500 -0.087 0.000 2.055 68 R HA 0.132 4.471 4.340 -0.001 0.000 0.226 68 R C 0.319 176.620 176.300 0.001 0.000 1.135 68 R CA 1.687 57.757 56.100 -0.050 0.000 0.959 68 R CB -0.066 30.188 30.300 -0.077 0.000 0.854 68 R HN 0.436 nan 8.270 nan 0.000 0.431 69 D N 0.089 120.501 120.400 0.020 0.000 2.268 69 D HA 0.215 4.854 4.640 -0.001 0.000 0.249 69 D C -0.711 175.762 176.300 0.289 0.000 1.008 69 D CA -0.162 53.941 54.000 0.171 0.000 0.939 69 D CB 1.403 42.379 40.800 0.294 0.000 1.170 69 D HN 0.170 nan 8.370 nan 0.000 0.468 70 K N 1.231 121.772 120.400 0.235 0.000 2.234 70 K HA 0.388 4.707 4.320 -0.001 0.000 0.282 70 K C -2.333 174.368 176.600 0.167 0.000 1.039 70 K CA -1.532 54.866 56.287 0.186 0.000 0.928 70 K CB -0.602 31.939 32.500 0.068 0.000 1.039 70 K HN 0.300 nan 8.250 nan 0.000 0.470 71 P HA -0.014 nan 4.420 nan 0.000 0.261 71 P C -0.839 176.144 177.300 -0.528 0.000 1.158 71 P CA 0.464 63.394 63.100 -0.284 0.000 0.758 71 P CB 0.492 32.086 31.700 -0.176 0.000 0.763 72 D N 2.860 122.613 120.400 -1.079 0.000 2.586 72 D HA 0.134 4.773 4.640 -0.001 0.000 0.254 72 D C 0.816 176.315 176.300 -1.334 0.000 1.248 72 D CA -0.362 53.133 54.000 -0.843 0.000 0.843 72 D CB 0.044 40.556 40.800 -0.481 0.000 1.332 72 D HN -0.108 nan 8.370 nan 0.000 0.523 73 L N 2.276 122.810 121.223 -1.149 0.000 2.046 73 L HA 0.032 4.372 4.340 -0.001 0.000 0.208 73 L C -0.527 176.049 176.870 -0.491 0.000 1.077 73 L CA 1.372 55.668 54.840 -0.907 0.000 0.747 73 L CB -1.497 40.281 42.059 -0.468 0.000 0.896 73 L HN 0.329 nan 8.230 nan 0.000 0.432 74 P HA -0.180 nan 4.420 nan 0.000 0.215 74 P C 1.531 178.698 177.300 -0.222 0.000 1.157 74 P CA 1.745 64.683 63.100 -0.270 0.000 0.874 74 P CB -0.236 31.338 31.700 -0.210 0.000 0.790 75 T N -1.319 113.089 114.554 -0.244 0.000 2.746 75 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 75 T C 1.549 176.278 174.700 0.050 0.000 1.039 75 T CA 1.181 63.217 62.100 -0.107 0.000 1.142 75 T CB -0.715 68.098 68.868 -0.091 0.000 0.866 75 T HN 0.073 nan 8.240 nan 0.000 0.444 76 W N 1.855 123.102 121.300 -0.089 0.000 2.335 76 W HA 0.004 4.664 4.660 -0.000 0.000 0.311 76 W C 2.446 178.912 176.519 -0.089 0.000 1.213 76 W CA 0.513 57.838 57.345 -0.033 0.000 1.274 76 W CB -1.185 28.261 29.460 -0.024 0.000 1.148 76 W HN 0.266 nan 8.180 nan 0.000 0.498 77 K N 0.678 121.000 120.400 -0.130 0.000 2.057 77 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 77 K C 2.323 178.783 176.600 -0.233 0.000 1.050 77 K CA 1.686 57.558 56.287 -0.691 0.000 0.935 77 K CB -0.259 31.703 32.500 -0.898 0.000 0.715 77 K HN -0.095 nan 8.250 nan 0.000 0.439 78 R N 0.435 120.883 120.500 -0.086 0.000 2.094 78 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 78 R C 1.589 177.945 176.300 0.093 0.000 1.137 78 R CA 2.179 58.286 56.100 0.012 0.000 0.943 78 R CB -0.251 30.047 30.300 -0.003 0.000 0.850 78 R HN 0.265 nan 8.270 nan 0.000 0.433 79 N N -0.291 118.502 118.700 0.155 0.000 2.300 79 N HA -0.118 4.621 4.740 -0.001 0.000 0.179 79 N C 1.383 177.060 175.510 0.278 0.000 1.016 79 N CA 0.894 54.076 53.050 0.221 0.000 0.876 79 N CB -0.344 38.307 38.487 0.273 0.000 0.979 79 N HN 0.208 nan 8.380 nan 0.000 0.432 80 F N 2.275 122.322 119.950 0.162 0.000 2.113 80 F HA -0.060 4.466 4.527 -0.001 0.000 0.297 80 F C 2.563 178.412 175.800 0.080 0.000 1.103 80 F CA 1.254 59.312 58.000 0.095 0.000 1.248 80 F CB 0.008 39.161 39.000 0.255 0.000 0.999 80 F HN -0.109 nan 8.300 nan 0.000 0.475 81 R N 0.143 120.821 120.500 0.296 0.000 2.073 81 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 81 R C 2.281 178.631 176.300 0.083 0.000 1.134 81 R CA 1.884 58.155 56.100 0.285 0.000 0.952 81 R CB -0.693 29.846 30.300 0.399 0.000 0.850 81 R HN 0.305 nan 8.270 nan 0.000 0.433 82 S N 0.533 116.276 115.700 0.072 0.000 2.383 82 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 82 S C 1.962 176.551 174.600 -0.018 0.000 1.030 82 S CA 1.341 59.563 58.200 0.037 0.000 1.002 82 S CB -0.217 63.019 63.200 0.060 0.000 0.829 82 S HN 0.569 nan 8.310 nan 0.000 0.467 83 A N 1.007 123.777 122.820 -0.083 0.000 2.014 83 A HA 0.131 4.450 4.320 -0.001 0.000 0.218 83 A C 1.909 179.343 177.584 -0.249 0.000 1.163 83 A CA 0.847 52.783 52.037 -0.167 0.000 0.652 83 A CB -0.466 18.367 19.000 -0.277 0.000 0.808 83 A HN 0.486 nan 8.150 nan 0.000 0.449 84 L N -0.437 120.601 121.223 -0.309 0.000 2.558 84 L HA -0.011 4.329 4.340 -0.001 0.000 0.225 84 L C 2.131 178.956 176.870 -0.076 0.000 1.128 84 L CA 0.577 55.269 54.840 -0.246 0.000 0.868 84 L CB -0.546 41.297 42.059 -0.360 0.000 1.006 84 L HN 0.429 nan 8.230 nan 0.000 0.454 85 N N 2.187 120.863 118.700 -0.041 0.000 2.036 85 N HA -0.202 4.537 4.740 -0.001 0.000 0.195 85 N C 1.142 176.657 175.510 0.007 0.000 1.037 85 N CA 2.079 55.133 53.050 0.006 0.000 0.855 85 N CB 0.088 38.584 38.487 0.015 0.000 1.033 85 N HN 0.262 nan 8.380 nan 0.000 0.423 86 R N 0.087 120.587 120.500 0.000 0.000 2.644 86 R HA 0.341 4.680 4.340 -0.001 0.000 0.271 86 R C -0.959 175.346 176.300 0.008 0.000 1.687 86 R CA -0.664 55.440 56.100 0.007 0.000 1.655 86 R CB -0.169 30.136 30.300 0.008 0.000 1.285 86 R HN 0.016 nan 8.270 nan 0.000 0.643 87 K N 2.277 122.683 120.400 0.009 0.000 2.293 87 K HA 0.182 4.502 4.320 -0.001 0.000 0.267 87 K C -0.354 176.267 176.600 0.034 0.000 1.010 87 K CA -0.516 55.779 56.287 0.013 0.000 0.875 87 K CB 1.538 34.035 32.500 -0.005 0.000 1.106 87 K HN 0.879 nan 8.250 nan 0.000 0.450 88 E N 0.962 121.186 120.200 0.040 0.000 2.415 88 E HA 0.207 4.557 4.350 -0.001 0.000 0.263 88 E C 0.717 177.366 176.600 0.082 0.000 0.995 88 E CA 0.284 56.715 56.400 0.053 0.000 0.915 88 E CB 0.281 30.009 29.700 0.046 0.000 0.951 88 E HN 0.761 nan 8.360 nan 0.000 0.449 89 G N 2.220 111.078 108.800 0.098 0.000 2.218 89 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 89 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 89 G C -0.384 174.631 174.900 0.192 0.000 0.994 89 G CA -0.013 45.184 45.100 0.162 0.000 0.637 89 G HN 0.537 nan 8.290 nan 0.000 0.505 90 L N 1.433 122.719 121.223 0.104 0.000 2.386 90 L HA 0.922 5.262 4.340 -0.001 0.000 0.271 90 L C 0.024 176.927 176.870 0.054 0.000 0.993 90 L CA -1.066 53.798 54.840 0.041 0.000 0.819 90 L CB 1.510 43.563 42.059 -0.009 0.000 1.294 90 L HN 0.446 nan 8.230 nan 0.000 0.414 91 R N 3.514 124.035 120.500 0.035 0.000 2.807 91 R HA 0.697 5.037 4.340 -0.001 0.000 0.276 91 R C -1.257 174.982 176.300 -0.101 0.000 0.979 91 R CA -1.090 55.007 56.100 -0.006 0.000 0.928 91 R CB 1.530 31.808 30.300 -0.036 0.000 1.191 91 R HN 0.525 nan 8.270 nan 0.000 0.471 92 L N 2.104 123.169 121.223 -0.264 0.000 2.342 92 L HA 0.368 4.708 4.340 -0.001 0.000 0.285 92 L C 0.672 177.283 176.870 -0.431 0.000 1.095 92 L CA 0.385 54.814 54.840 -0.685 0.000 0.843 92 L CB 1.015 42.627 42.059 -0.746 0.000 1.201 92 L HN 0.963 nan 8.230 nan 0.000 0.445 93 A N 4.197 126.774 122.820 -0.406 0.000 2.119 93 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 93 A C 0.733 178.180 177.584 -0.229 0.000 1.152 93 A CA 0.677 52.566 52.037 -0.246 0.000 0.708 93 A CB -0.247 18.644 19.000 -0.181 0.000 0.805 93 A HN 0.800 nan 8.150 nan 0.000 0.460 94 E N -0.466 119.553 120.200 -0.303 0.000 2.647 94 E HA 0.130 4.479 4.350 -0.001 0.000 0.320 94 E C -2.423 173.985 176.600 -0.319 0.000 0.951 94 E CA -0.501 55.750 56.400 -0.247 0.000 0.809 94 E CB 0.890 30.487 29.700 -0.173 0.000 1.295 94 E HN 0.095 nan 8.360 nan 0.000 0.407 95 D N 3.905 124.133 120.400 -0.287 0.000 2.454 95 D HA 0.266 4.906 4.640 -0.001 0.000 0.225 95 D C -0.284 175.859 176.300 -0.260 0.000 1.081 95 D CA -0.264 53.549 54.000 -0.312 0.000 0.864 95 D CB 0.633 41.264 40.800 -0.282 0.000 1.040 95 D HN 0.429 nan 8.370 nan 0.000 0.517 96 R N 1.719 122.021 120.500 -0.331 0.000 2.652 96 R HA 0.084 4.424 4.340 -0.001 0.000 0.372 96 R C 1.517 177.700 176.300 -0.195 0.000 1.104 96 R CA -0.085 55.834 56.100 -0.301 0.000 1.072 96 R CB 0.368 30.364 30.300 -0.508 0.000 1.367 96 R HN 0.278 nan 8.270 nan 0.000 0.577 97 S N 0.253 115.879 115.700 -0.124 0.000 2.500 97 S HA -0.114 4.355 4.470 -0.001 0.000 0.239 97 S C 1.462 176.121 174.600 0.098 0.000 0.989 97 S CA 0.813 59.053 58.200 0.066 0.000 0.951 97 S CB 0.054 63.297 63.200 0.070 0.000 0.759 97 S HN 0.226 nan 8.310 nan 0.000 0.523 98 K N 0.891 121.303 120.400 0.020 0.000 2.379 98 K HA 0.190 4.510 4.320 -0.001 0.000 0.194 98 K C -0.493 176.121 176.600 0.024 0.000 1.031 98 K CA 0.051 56.356 56.287 0.029 0.000 1.037 98 K CB 0.060 32.562 32.500 0.002 0.000 0.824 98 K HN 0.317 nan 8.250 nan 0.000 0.516 99 D N 1.660 122.070 120.400 0.016 0.000 2.493 99 D HA -0.023 4.617 4.640 -0.001 0.000 0.240 99 D C -1.693 174.637 176.300 0.050 0.000 1.142 99 D CA -1.356 52.661 54.000 0.028 0.000 0.872 99 D CB 0.850 41.673 40.800 0.038 0.000 1.173 99 D HN -0.101 nan 8.370 nan 0.000 0.467 100 P HA -0.155 nan 4.420 nan 0.000 0.216 100 P C 1.300 178.632 177.300 0.052 0.000 1.150 100 P CA 2.156 65.279 63.100 0.039 0.000 0.837 100 P CB 0.144 31.860 31.700 0.026 0.000 0.786 101 H N -1.380 117.725 119.070 0.058 0.000 2.268 101 H HA 0.335 4.891 4.556 -0.001 0.000 0.313 101 H C 1.165 176.546 175.328 0.087 0.000 1.056 101 H CA 1.239 57.325 56.048 0.063 0.000 1.369 101 H CB -1.202 28.594 29.762 0.057 0.000 1.422 101 H HN 0.202 nan 8.280 nan 0.000 0.520 102 D N 2.544 123.020 120.400 0.126 0.000 2.378 102 D HA 0.445 5.085 4.640 -0.001 0.000 0.265 102 D C -3.184 173.296 176.300 0.300 0.000 1.229 102 D CA -1.295 52.811 54.000 0.176 0.000 0.914 102 D CB 0.902 41.780 40.800 0.130 0.000 1.140 102 D HN 0.560 nan 8.370 nan 0.000 0.516 103 P HA 0.231 nan 4.420 nan 0.000 0.271 103 P C -0.618 176.872 177.300 0.316 0.000 1.226 103 P CA 0.487 63.708 63.100 0.201 0.000 0.765 103 P CB 0.453 32.270 31.700 0.195 0.000 0.835 104 H N 0.690 119.869 119.070 0.181 0.000 2.981 104 H HA 0.513 5.069 4.556 -0.001 0.000 0.327 104 H C -1.409 174.001 175.328 0.137 0.000 1.342 104 H CA -1.040 55.142 56.048 0.223 0.000 1.123 104 H CB 1.191 31.041 29.762 0.145 0.000 1.851 104 H HN 0.251 nan 8.280 nan 0.000 0.531 105 K N 1.177 121.692 120.400 0.191 0.000 2.318 105 K HA 0.533 4.853 4.320 -0.001 0.000 0.249 105 K C -0.501 176.109 176.600 0.017 0.000 0.942 105 K CA -1.011 55.207 56.287 -0.116 0.000 0.808 105 K CB 2.568 34.832 32.500 -0.393 0.000 1.189 105 K HN 0.345 nan 8.250 nan 0.000 0.428 106 I N 2.667 123.121 120.570 -0.193 0.000 2.377 106 I HA 0.323 4.493 4.170 -0.001 0.000 0.293 106 I C -0.772 175.056 176.117 -0.481 0.000 0.987 106 I CA -0.612 60.574 61.300 -0.190 0.000 1.185 106 I CB 0.720 38.660 38.000 -0.100 0.000 1.341 106 I HN 0.545 nan 8.210 nan 0.000 0.455 107 Y N 3.562 123.481 120.300 -0.634 0.000 2.524 107 Y HA 0.474 5.024 4.550 -0.001 0.000 0.344 107 Y C 0.130 175.574 175.900 -0.760 0.000 1.012 107 Y CA -0.634 57.010 58.100 -0.760 0.000 1.068 107 Y CB 2.220 40.053 38.460 -1.045 0.000 1.249 107 Y HN 0.495 nan 8.280 nan 0.000 0.468 108 E N 1.564 121.602 120.200 -0.271 0.000 2.314 108 E HA 0.419 4.768 4.350 -0.001 0.000 0.272 108 E C -1.845 174.719 176.600 -0.060 0.000 0.884 108 E CA -0.780 55.563 56.400 -0.095 0.000 0.753 108 E CB 1.315 31.009 29.700 -0.010 0.000 1.213 108 E HN 0.445 nan 8.360 nan 0.000 0.432 109 F N 2.887 122.995 119.950 0.263 0.000 2.438 109 F HA 0.254 4.781 4.527 -0.001 0.000 0.356 109 F C 0.560 176.442 175.800 0.136 0.000 1.099 109 F CA -0.207 57.926 58.000 0.221 0.000 1.185 109 F CB 1.036 40.184 39.000 0.248 0.000 1.115 109 F HN 0.214 nan 8.300 nan 0.000 0.526 110 V N 0.000 120.076 119.914 0.271 0.000 2.409 110 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 110 V CA 0.000 62.397 62.300 0.161 0.000 1.235 110 V CB 0.000 31.882 31.823 0.099 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556