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 2h1x_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPLSTHVLNI AQGVPGANMT IVLHRLDPVS SAWNILTTGI TNDDGRCPGL DATA SEQUENCE ITKENFIAGV YKMRFETGKY WDALGETCFY PYVEIVFTIT NTSQHYHVPL DATA SEQUENCE LLSRFSYSTY RGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.574 174.600 -0.044 0.000 1.055 7 S CA 0.000 58.265 58.200 0.109 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 P HA 0.313 nan 4.420 nan 0.000 0.253 8 P C -0.198 176.749 177.300 -0.589 0.000 1.260 8 P CA 0.037 63.003 63.100 -0.224 0.000 0.800 8 P CB 0.001 31.463 31.700 -0.396 0.000 1.162 9 L N 0.697 121.608 121.223 -0.521 0.000 2.376 9 L HA 0.496 4.840 4.340 0.007 0.000 0.275 9 L C -0.342 176.422 176.870 -0.177 0.000 0.987 9 L CA -0.513 54.067 54.840 -0.434 0.000 0.828 9 L CB 1.832 43.652 42.059 -0.398 0.000 1.249 9 L HN -0.110 nan 8.230 nan 0.000 0.409 10 S N 2.129 117.761 115.700 -0.113 0.000 2.667 10 S HA 0.912 5.386 4.470 0.007 0.000 0.292 10 S C -0.418 174.223 174.600 0.068 0.000 1.126 10 S CA -0.598 57.651 58.200 0.082 0.000 0.881 10 S CB 2.071 65.440 63.200 0.281 0.000 1.132 10 S HN 0.664 nan 8.310 nan 0.000 0.492 11 T N -0.613 114.004 114.554 0.106 0.000 2.804 11 T HA 0.585 4.940 4.350 0.007 0.000 0.290 11 T C -2.095 172.730 174.700 0.208 0.000 1.099 11 T CA -0.502 61.612 62.100 0.024 0.000 1.011 11 T CB 1.430 70.349 68.868 0.086 0.000 1.291 11 T HN 0.879 nan 8.240 nan 0.000 0.523 12 H N 0.516 119.583 119.070 -0.005 0.000 3.188 12 H HA 0.497 5.057 4.556 0.007 0.000 0.325 12 H C -1.881 173.423 175.328 -0.040 0.000 1.033 12 H CA -0.603 55.476 56.048 0.051 0.000 1.443 12 H CB 0.989 30.858 29.762 0.178 0.000 1.968 12 H HN 0.393 nan 8.280 nan 0.000 0.449 13 V N 6.862 126.781 119.914 0.007 0.000 2.394 13 V HA 0.312 4.436 4.120 0.007 0.000 0.282 13 V C -0.008 175.923 176.094 -0.272 0.000 1.031 13 V CA -0.514 61.674 62.300 -0.188 0.000 0.881 13 V CB 1.427 33.138 31.823 -0.186 0.000 0.982 13 V HN 0.494 nan 8.190 nan 0.000 0.451 14 L N 4.401 125.444 121.223 -0.300 0.000 2.319 14 L HA 0.479 4.823 4.340 0.007 0.000 0.281 14 L C 0.278 177.079 176.870 -0.115 0.000 1.005 14 L CA -0.358 54.344 54.840 -0.230 0.000 0.828 14 L CB 1.551 43.464 42.059 -0.243 0.000 1.227 14 L HN 0.531 nan 8.230 nan 0.000 0.415 15 N N 4.381 123.045 118.700 -0.060 0.000 2.421 15 N HA 0.084 4.829 4.740 0.007 0.000 0.260 15 N C 0.876 176.454 175.510 0.112 0.000 1.173 15 N CA -0.083 53.002 53.050 0.059 0.000 0.960 15 N CB 0.741 39.272 38.487 0.075 0.000 1.273 15 N HN 0.701 nan 8.380 nan 0.000 0.497 16 I N 0.657 121.307 120.570 0.134 0.000 3.428 16 I HA 0.113 4.287 4.170 0.007 0.000 0.286 16 I C 1.506 177.712 176.117 0.148 0.000 1.287 16 I CA 0.244 61.612 61.300 0.114 0.000 1.396 16 I CB 0.078 38.135 38.000 0.095 0.000 1.062 16 I HN 0.254 nan 8.210 nan 0.000 0.471 17 A N 1.102 124.059 122.820 0.227 0.000 1.970 17 A HA -0.041 4.283 4.320 0.007 0.000 0.216 17 A C 2.213 179.906 177.584 0.182 0.000 1.170 17 A CA 1.183 53.353 52.037 0.222 0.000 0.645 17 A CB -0.296 18.897 19.000 0.322 0.000 0.816 17 A HN 0.635 nan 8.150 nan 0.000 0.447 18 Q N -1.995 117.914 119.800 0.182 0.000 2.217 18 Q HA 0.280 4.624 4.340 0.007 0.000 0.217 18 Q C 0.798 176.853 176.000 0.093 0.000 0.844 18 Q CA 0.237 56.118 55.803 0.131 0.000 0.957 18 Q CB 0.693 29.512 28.738 0.135 0.000 1.127 18 Q HN 0.781 nan 8.270 nan 0.000 0.503 19 G N 1.655 110.508 108.800 0.087 0.000 2.249 19 G HA2 -0.256 3.708 3.960 0.007 0.000 0.273 19 G HA3 -0.256 3.708 3.960 0.007 0.000 0.273 19 G C 0.110 175.043 174.900 0.056 0.000 1.036 19 G CA 0.614 45.752 45.100 0.063 0.000 0.824 19 G HN 0.364 nan 8.290 nan 0.000 0.504 20 V N -4.282 115.666 119.914 0.057 0.000 3.040 20 V HA 0.918 5.042 4.120 0.007 0.000 0.312 20 V C -2.381 173.735 176.094 0.036 0.000 1.115 20 V CA -3.033 59.297 62.300 0.051 0.000 0.998 20 V CB 2.187 34.043 31.823 0.054 0.000 1.042 20 V HN 0.014 nan 8.190 nan 0.000 0.433 21 P HA 0.273 nan 4.420 nan 0.000 0.269 21 P C 0.229 177.533 177.300 0.008 0.000 1.215 21 P CA 0.496 63.614 63.100 0.029 0.000 0.780 21 P CB 0.417 32.186 31.700 0.114 0.000 0.898 22 G N 1.510 110.265 108.800 -0.075 0.000 2.448 22 G HA2 0.472 4.437 3.960 0.007 0.000 0.309 22 G HA3 0.472 4.437 3.960 0.007 0.000 0.309 22 G C -0.183 174.693 174.900 -0.039 0.000 1.027 22 G CA -0.150 44.852 45.100 -0.164 0.000 1.104 22 G HN 0.608 nan 8.290 nan 0.000 0.428 23 A N 2.986 125.882 122.820 0.127 0.000 2.304 23 A HA 0.621 4.945 4.320 0.007 0.000 0.301 23 A C 0.916 178.585 177.584 0.141 0.000 1.132 23 A CA -0.521 51.577 52.037 0.102 0.000 0.819 23 A CB 0.189 19.233 19.000 0.074 0.000 1.094 23 A HN 0.949 nan 8.150 nan 0.000 0.492 24 N N -1.085 117.664 118.700 0.081 0.000 2.747 24 N HA -0.148 4.596 4.740 0.007 0.000 0.249 24 N C -0.334 175.242 175.510 0.110 0.000 1.107 24 N CA 0.975 54.069 53.050 0.075 0.000 0.707 24 N CB -1.187 37.334 38.487 0.057 0.000 1.054 24 N HN 0.775 nan 8.380 nan 0.000 0.555 25 M N 1.020 120.672 119.600 0.088 0.000 2.209 25 M HA 0.186 4.670 4.480 0.007 0.000 0.355 25 M C -0.207 176.111 176.300 0.029 0.000 1.171 25 M CA -0.116 55.225 55.300 0.070 0.000 1.069 25 M CB 0.793 33.336 32.600 -0.095 0.000 1.622 25 M HN -0.001 nan 8.290 nan 0.000 0.459 26 T N 6.167 120.741 114.554 0.032 0.000 2.851 26 T HA 0.433 4.787 4.350 0.007 0.000 0.298 26 T C -0.199 174.465 174.700 -0.059 0.000 0.977 26 T CA 0.082 62.176 62.100 -0.010 0.000 1.126 26 T CB 0.042 68.907 68.868 -0.004 0.000 0.916 26 T HN 0.515 nan 8.240 nan 0.000 0.529 27 I N 3.352 123.848 120.570 -0.122 0.000 2.466 27 I HA 0.407 4.581 4.170 0.007 0.000 0.289 27 I C -0.706 175.282 176.117 -0.216 0.000 1.026 27 I CA -1.020 60.120 61.300 -0.267 0.000 1.078 27 I CB 2.096 39.892 38.000 -0.340 0.000 1.249 27 I HN 0.268 nan 8.210 nan 0.000 0.429 28 V N 6.647 126.429 119.914 -0.220 0.000 2.448 28 V HA 0.376 4.500 4.120 0.007 0.000 0.295 28 V C -0.386 175.596 176.094 -0.187 0.000 1.025 28 V CA -0.697 61.485 62.300 -0.197 0.000 0.859 28 V CB 2.043 33.765 31.823 -0.168 0.000 0.988 28 V HN 0.427 nan 8.190 nan 0.000 0.431 29 L N 5.482 126.591 121.223 -0.190 0.000 2.275 29 L HA 0.650 4.994 4.340 0.007 0.000 0.288 29 L C -0.410 176.379 176.870 -0.136 0.000 1.046 29 L CA 0.413 55.221 54.840 -0.053 0.000 0.805 29 L CB 0.699 42.776 42.059 0.031 0.000 1.193 29 L HN 0.703 nan 8.230 nan 0.000 0.426 30 H N 3.462 122.549 119.070 0.028 0.000 2.651 30 H HA 0.715 5.275 4.556 0.007 0.000 0.353 30 H C -0.746 174.686 175.328 0.173 0.000 1.178 30 H CA -0.814 55.290 56.048 0.093 0.000 1.224 30 H CB 1.294 31.088 29.762 0.052 0.000 1.702 30 H HN 0.537 nan 8.280 nan 0.000 0.550 31 R N 1.551 122.203 120.500 0.254 0.000 2.621 31 R HA 0.381 4.726 4.340 0.007 0.000 0.292 31 R C -1.426 174.796 176.300 -0.129 0.000 0.969 31 R CA -1.172 54.864 56.100 -0.108 0.000 0.887 31 R CB 1.471 31.531 30.300 -0.400 0.000 1.180 31 R HN 0.511 nan 8.270 nan 0.000 0.450 32 L N 3.826 124.716 121.223 -0.556 0.000 2.360 32 L HA 0.170 4.514 4.340 0.007 0.000 0.276 32 L C -0.253 176.298 176.870 -0.531 0.000 1.121 32 L CA 0.407 54.675 54.840 -0.953 0.000 0.845 32 L CB 0.881 42.202 42.059 -1.230 0.000 1.143 32 L HN 0.578 nan 8.230 nan 0.000 0.452 33 D N 7.540 127.689 120.400 -0.418 0.000 2.325 33 D HA 0.156 4.800 4.640 0.007 0.000 0.251 33 D C -2.367 173.784 176.300 -0.248 0.000 1.196 33 D CA -1.434 52.404 54.000 -0.269 0.000 0.866 33 D CB 1.215 41.902 40.800 -0.187 0.000 1.101 33 D HN 0.338 nan 8.370 nan 0.000 0.476 34 P HA -0.044 nan 4.420 nan 0.000 0.264 34 P C 0.751 177.971 177.300 -0.132 0.000 1.193 34 P CA -0.132 62.869 63.100 -0.166 0.000 0.763 34 P CB 1.652 33.270 31.700 -0.136 0.000 0.810 35 V N 0.708 120.549 119.914 -0.121 0.000 0.623 35 V HA -0.243 3.881 4.120 0.007 0.000 0.092 35 V C 0.746 176.777 176.094 -0.106 0.000 1.568 35 V CA 1.793 64.035 62.300 -0.097 0.000 3.306 35 V CB -2.140 29.634 31.823 -0.081 0.000 0.576 35 V HN 0.818 nan 8.190 nan 0.000 0.587 36 S N 1.675 117.307 115.700 -0.113 0.000 2.548 36 S HA 0.455 4.929 4.470 0.007 0.000 0.277 36 S C 0.623 175.123 174.600 -0.166 0.000 1.315 36 S CA 0.406 58.537 58.200 -0.115 0.000 1.050 36 S CB 1.420 64.562 63.200 -0.097 0.000 0.918 36 S HN 1.900 nan 8.310 nan 0.000 0.497 37 S N 1.146 116.755 115.700 -0.152 0.000 2.930 37 S HA 0.465 4.939 4.470 0.007 0.000 0.257 37 S C 0.310 174.767 174.600 -0.238 0.000 1.208 37 S CA -0.476 57.602 58.200 -0.202 0.000 1.233 37 S CB -1.049 62.072 63.200 -0.132 0.000 0.900 37 S HN 1.067 nan 8.310 nan 0.000 0.472 38 A N 0.789 123.458 122.820 -0.252 0.000 2.340 38 A HA 0.715 5.040 4.320 0.007 0.000 0.331 38 A C -0.795 176.619 177.584 -0.283 0.000 1.140 38 A CA -1.047 50.881 52.037 -0.181 0.000 0.801 38 A CB 0.583 19.537 19.000 -0.076 0.000 1.234 38 A HN 0.681 nan 8.150 nan 0.000 0.469 39 W N 1.491 122.760 121.300 -0.052 0.000 2.376 39 W HA 0.479 5.142 4.660 0.005 0.000 0.322 39 W C -0.021 176.506 176.519 0.013 0.000 1.160 39 W CA -0.080 57.242 57.345 -0.039 0.000 1.218 39 W CB 1.199 30.616 29.460 -0.072 0.000 1.205 39 W HN 0.587 nan 8.180 nan 0.000 0.559 40 N N 2.947 121.805 118.700 0.264 0.000 2.225 40 N HA 0.434 5.179 4.740 0.007 0.000 0.298 40 N C -1.025 174.561 175.510 0.128 0.000 1.076 40 N CA -0.775 52.368 53.050 0.156 0.000 0.792 40 N CB 2.118 40.633 38.487 0.045 0.000 1.498 40 N HN 0.220 nan 8.380 nan 0.000 0.474 41 I N 1.934 122.514 120.570 0.017 0.000 2.496 41 I HA -0.016 4.158 4.170 0.007 0.000 0.285 41 I C 1.077 177.138 176.117 -0.092 0.000 1.080 41 I CA -0.293 60.902 61.300 -0.176 0.000 1.404 41 I CB 0.617 38.490 38.000 -0.212 0.000 1.403 41 I HN 0.325 nan 8.210 nan 0.000 0.539 42 L N 3.948 125.117 121.223 -0.090 0.000 2.316 42 L HA 0.239 4.584 4.340 0.007 0.000 0.207 42 L C 0.860 177.709 176.870 -0.035 0.000 1.070 42 L CA 1.258 56.088 54.840 -0.016 0.000 0.820 42 L CB -0.124 41.975 42.059 0.066 0.000 0.992 42 L HN 0.720 nan 8.230 nan 0.000 0.466 43 T N -1.313 113.193 114.554 -0.079 0.000 2.957 43 T HA 0.480 4.834 4.350 0.007 0.000 0.336 43 T C -0.965 173.670 174.700 -0.109 0.000 1.462 43 T CA -0.328 61.733 62.100 -0.066 0.000 1.073 43 T CB 1.240 70.090 68.868 -0.029 0.000 1.319 43 T HN 0.157 nan 8.240 nan 0.000 0.485 44 T N 0.544 115.044 114.554 -0.089 0.000 2.887 44 T HA 0.897 5.251 4.350 0.007 0.000 0.288 44 T C 0.091 174.749 174.700 -0.070 0.000 1.021 44 T CA -0.424 61.618 62.100 -0.096 0.000 1.000 44 T CB 1.783 70.599 68.868 -0.086 0.000 1.034 44 T HN 0.942 nan 8.240 nan 0.000 0.467 45 G N 0.888 109.643 108.800 -0.074 0.000 2.694 45 G HA2 0.708 4.672 3.960 0.007 0.000 0.290 45 G HA3 0.708 4.672 3.960 0.007 0.000 0.290 45 G C -1.631 173.242 174.900 -0.045 0.000 1.386 45 G CA -1.118 43.950 45.100 -0.053 0.000 0.872 45 G HN 0.920 nan 8.290 nan 0.000 0.475 46 I N 1.080 121.635 120.570 -0.025 0.000 2.478 46 I HA 0.295 4.469 4.170 0.007 0.000 0.287 46 I C 0.517 176.635 176.117 0.002 0.000 1.042 46 I CA -0.835 60.459 61.300 -0.010 0.000 1.067 46 I CB 2.373 40.372 38.000 -0.002 0.000 1.233 46 I HN 0.614 nan 8.210 nan 0.000 0.431 47 T N 1.556 116.117 114.554 0.011 0.000 2.940 47 T HA 0.190 4.544 4.350 0.007 0.000 0.309 47 T C 0.222 174.939 174.700 0.028 0.000 1.056 47 T CA -0.684 61.430 62.100 0.024 0.000 1.137 47 T CB 0.414 69.300 68.868 0.030 0.000 0.976 47 T HN 0.673 nan 8.240 nan 0.000 0.547 48 N N 1.516 120.233 118.700 0.028 0.000 2.374 48 N HA 0.149 4.894 4.740 0.007 0.000 0.284 48 N C 0.693 176.224 175.510 0.036 0.000 1.280 48 N CA -0.606 52.459 53.050 0.025 0.000 0.963 48 N CB -0.147 38.349 38.487 0.016 0.000 1.141 48 N HN 0.646 nan 8.380 nan 0.000 0.565 49 D N -1.940 118.478 120.400 0.031 0.000 2.218 49 D HA -0.157 4.487 4.640 0.007 0.000 0.204 49 D C 0.448 176.778 176.300 0.050 0.000 0.976 49 D CA 0.933 54.955 54.000 0.037 0.000 0.853 49 D CB -0.202 40.614 40.800 0.027 0.000 0.939 49 D HN 0.632 nan 8.370 nan 0.000 0.481 50 D N -1.331 119.099 120.400 0.049 0.000 2.340 50 D HA 0.132 4.777 4.640 0.007 0.000 0.220 50 D C 1.207 177.593 176.300 0.143 0.000 1.039 50 D CA 0.813 54.856 54.000 0.071 0.000 0.866 50 D CB -0.166 40.644 40.800 0.015 0.000 0.913 50 D HN 0.236 nan 8.370 nan 0.000 0.523 51 G N 0.815 109.687 108.800 0.120 0.000 2.147 51 G HA2 -0.322 3.642 3.960 0.007 0.000 0.244 51 G HA3 -0.322 3.642 3.960 0.007 0.000 0.244 51 G C 0.330 175.345 174.900 0.193 0.000 1.005 51 G CA 0.203 45.393 45.100 0.150 0.000 0.713 51 G HN 0.387 nan 8.290 nan 0.000 0.515 52 R N -1.477 119.088 120.500 0.109 0.000 2.828 52 R HA 0.728 5.072 4.340 0.007 0.000 0.264 52 R C -0.417 175.910 176.300 0.045 0.000 1.022 52 R CA -0.278 55.867 56.100 0.075 0.000 1.021 52 R CB 1.809 32.111 30.300 0.003 0.000 1.163 52 R HN 0.377 nan 8.270 nan 0.000 0.494 53 C N 2.903 122.226 119.300 0.038 0.000 3.328 53 C HA 0.421 4.885 4.460 0.007 0.000 0.230 53 C C -2.501 172.492 174.990 0.006 0.000 1.232 53 C CA -2.080 56.945 59.018 0.013 0.000 1.431 53 C CB -0.368 27.371 27.740 -0.002 0.000 1.818 53 C HN 0.589 nan 8.230 nan 0.000 0.484 54 P HA 0.348 nan 4.420 nan 0.000 0.269 54 P C 0.791 178.087 177.300 -0.006 0.000 1.215 54 P CA 1.426 64.525 63.100 -0.002 0.000 0.780 54 P CB 0.455 32.151 31.700 -0.008 0.000 0.898 55 G N 1.004 109.799 108.800 -0.008 0.000 2.198 55 G HA2 -0.278 3.686 3.960 0.007 0.000 0.257 55 G HA3 -0.278 3.686 3.960 0.007 0.000 0.257 55 G C 0.732 175.625 174.900 -0.012 0.000 1.042 55 G CA 0.156 45.250 45.100 -0.009 0.000 0.791 55 G HN 0.500 nan 8.290 nan 0.000 0.502 56 L N -1.287 119.925 121.223 -0.018 0.000 2.079 56 L HA 0.260 4.604 4.340 0.007 0.000 0.210 56 L C 1.549 178.418 176.870 -0.002 0.000 1.081 56 L CA 1.608 56.437 54.840 -0.019 0.000 0.752 56 L CB -0.009 42.033 42.059 -0.028 0.000 0.896 56 L HN 0.583 nan 8.230 nan 0.000 0.433 57 I N -1.857 118.707 120.570 -0.009 0.000 2.882 57 I HA 0.128 4.302 4.170 0.007 0.000 0.298 57 I C -0.432 175.695 176.117 0.018 0.000 1.462 57 I CA -0.618 60.698 61.300 0.027 0.000 1.000 57 I CB 2.404 40.446 38.000 0.070 0.000 1.340 57 I HN -0.112 nan 8.210 nan 0.000 0.462 58 T N 1.578 116.166 114.554 0.056 0.000 2.934 58 T HA 0.328 4.682 4.350 0.007 0.000 0.283 58 T C 0.794 175.553 174.700 0.099 0.000 1.005 58 T CA -0.512 61.621 62.100 0.055 0.000 1.041 58 T CB 1.907 70.806 68.868 0.052 0.000 1.042 58 T HN 0.703 nan 8.240 nan 0.000 0.505 59 K N 0.944 121.397 120.400 0.088 0.000 2.044 59 K HA -0.177 4.147 4.320 0.007 0.000 0.210 59 K C 2.065 178.762 176.600 0.162 0.000 1.049 59 K CA 2.016 58.385 56.287 0.136 0.000 0.927 59 K CB -0.482 32.077 32.500 0.098 0.000 0.713 59 K HN 0.794 nan 8.250 nan 0.000 0.443 60 E N -0.469 119.797 120.200 0.111 0.000 2.160 60 E HA -0.190 4.164 4.350 0.007 0.000 0.195 60 E C 1.475 178.141 176.600 0.109 0.000 0.991 60 E CA 1.209 57.666 56.400 0.095 0.000 0.810 60 E CB -0.165 29.573 29.700 0.065 0.000 0.742 60 E HN 0.334 nan 8.360 nan 0.000 0.466 61 N N -0.077 118.703 118.700 0.133 0.000 2.353 61 N HA -0.073 4.671 4.740 0.007 0.000 0.185 61 N C -0.288 175.362 175.510 0.234 0.000 1.098 61 N CA -0.057 53.082 53.050 0.148 0.000 0.872 61 N CB 0.079 38.644 38.487 0.129 0.000 0.970 61 N HN -0.034 nan 8.380 nan 0.000 0.467 62 F N 3.223 123.220 119.950 0.079 0.000 2.661 62 F HA 0.251 4.782 4.527 0.006 0.000 0.356 62 F C 0.377 176.238 175.800 0.102 0.000 1.244 62 F CA -1.141 56.903 58.000 0.073 0.000 1.290 62 F CB -0.756 38.253 39.000 0.015 0.000 1.677 62 F HN -0.027 nan 8.300 nan 0.000 0.649 63 I N 0.960 121.510 120.570 -0.033 0.000 2.797 63 I HA 0.723 4.898 4.170 0.007 0.000 0.310 63 I C 0.305 176.314 176.117 -0.180 0.000 0.990 63 I CA -1.138 60.104 61.300 -0.096 0.000 1.228 63 I CB 1.024 39.012 38.000 -0.021 0.000 1.406 63 I HN 0.329 nan 8.210 nan 0.000 0.534 64 A N 2.954 125.683 122.820 -0.151 0.000 2.498 64 A HA 0.637 4.961 4.320 0.007 0.000 0.239 64 A C 0.470 178.006 177.584 -0.080 0.000 1.068 64 A CA 0.701 52.665 52.037 -0.122 0.000 0.766 64 A CB -0.594 18.360 19.000 -0.078 0.000 1.003 64 A HN 1.434 nan 8.150 nan 0.000 0.497 65 G N -0.636 108.131 108.800 -0.055 0.000 2.333 65 G HA2 0.457 4.421 3.960 0.007 0.000 0.288 65 G HA3 0.457 4.421 3.960 0.007 0.000 0.288 65 G C -1.482 173.342 174.900 -0.126 0.000 1.286 65 G CA -0.101 44.908 45.100 -0.152 0.000 0.865 65 G HN 1.203 nan 8.290 nan 0.000 0.506 66 V N 0.858 120.618 119.914 -0.258 0.000 2.398 66 V HA 0.646 4.770 4.120 0.007 0.000 0.286 66 V C -0.833 175.115 176.094 -0.243 0.000 1.026 66 V CA -0.401 61.803 62.300 -0.160 0.000 0.868 66 V CB 0.685 32.429 31.823 -0.133 0.000 0.982 66 V HN 0.592 nan 8.190 nan 0.000 0.443 67 Y N 2.935 123.042 120.300 -0.322 0.000 2.587 67 Y HA 0.667 5.221 4.550 0.007 0.000 0.337 67 Y C 0.167 175.756 175.900 -0.518 0.000 1.065 67 Y CA -0.863 57.011 58.100 -0.378 0.000 1.126 67 Y CB 2.079 40.105 38.460 -0.724 0.000 1.279 67 Y HN 0.465 nan 8.280 nan 0.000 0.489 68 K N 2.413 122.719 120.400 -0.158 0.000 2.507 68 K HA 0.535 4.859 4.320 0.007 0.000 0.251 68 K C -1.793 174.803 176.600 -0.007 0.000 0.943 68 K CA -0.525 55.595 56.287 -0.278 0.000 0.794 68 K CB 1.148 33.106 32.500 -0.903 0.000 1.188 68 K HN 0.729 nan 8.250 nan 0.000 0.428 69 M N 4.154 123.826 119.600 0.120 0.000 2.149 69 M HA 0.355 4.840 4.480 0.007 0.000 0.342 69 M C -0.368 175.861 176.300 -0.118 0.000 1.068 69 M CA -0.661 54.644 55.300 0.008 0.000 0.991 69 M CB 1.723 34.346 32.600 0.039 0.000 1.596 69 M HN 0.419 nan 8.290 nan 0.000 0.439 70 R N 3.530 123.917 120.500 -0.189 0.000 2.229 70 R HA 0.514 4.858 4.340 0.007 0.000 0.332 70 R C -1.778 174.373 176.300 -0.249 0.000 0.989 70 R CA -0.264 55.770 56.100 -0.110 0.000 0.842 70 R CB 0.775 31.038 30.300 -0.062 0.000 1.119 70 R HN 0.518 nan 8.270 nan 0.000 0.456 71 F N 2.795 122.734 119.950 -0.019 0.000 2.415 71 F HA 0.238 4.768 4.527 0.006 0.000 0.348 71 F C 0.608 176.415 175.800 0.011 0.000 1.119 71 F CA -0.758 57.216 58.000 -0.044 0.000 1.069 71 F CB 1.602 40.529 39.000 -0.121 0.000 1.124 71 F HN 0.302 nan 8.300 nan 0.000 0.472 72 E N 2.429 122.721 120.200 0.153 0.000 1.852 72 E HA 0.031 4.385 4.350 0.007 0.000 0.276 72 E C 1.221 177.934 176.600 0.189 0.000 1.163 72 E CA 0.069 56.563 56.400 0.156 0.000 1.117 72 E CB 0.194 29.949 29.700 0.091 0.000 1.124 72 E HN 0.749 nan 8.360 nan 0.000 0.458 73 T N -2.145 112.540 114.554 0.218 0.000 2.942 73 T HA -0.066 4.288 4.350 0.007 0.000 0.265 73 T C 1.910 176.841 174.700 0.385 0.000 1.062 73 T CA 0.793 63.051 62.100 0.264 0.000 1.139 73 T CB -0.016 69.000 68.868 0.247 0.000 0.883 73 T HN 0.330 nan 8.240 nan 0.000 0.468 74 G N 2.140 111.114 108.800 0.290 0.000 2.446 74 G HA2 -0.176 3.788 3.960 0.007 0.000 0.217 74 G HA3 -0.176 3.788 3.960 0.007 0.000 0.217 74 G C 1.696 176.726 174.900 0.218 0.000 1.168 74 G CA 0.680 45.926 45.100 0.244 0.000 0.771 74 G HN 0.554 nan 8.290 nan 0.000 0.551 75 K N -0.709 119.799 120.400 0.180 0.000 2.103 75 K HA -0.037 4.287 4.320 0.007 0.000 0.204 75 K C 2.192 178.863 176.600 0.119 0.000 1.052 75 K CA 0.948 57.311 56.287 0.128 0.000 0.945 75 K CB -0.320 32.238 32.500 0.097 0.000 0.722 75 K HN 0.408 nan 8.250 nan 0.000 0.443 76 Y N 0.467 120.773 120.300 0.009 0.000 2.097 76 Y HA -0.282 4.271 4.550 0.006 0.000 0.282 76 Y C 1.746 177.570 175.900 -0.127 0.000 1.152 76 Y CA 1.619 59.651 58.100 -0.113 0.000 1.136 76 Y CB -0.418 37.901 38.460 -0.235 0.000 0.975 76 Y HN 0.070 nan 8.280 nan 0.000 0.498 77 W N 0.376 121.675 121.300 -0.002 0.000 2.418 77 W HA -0.068 4.596 4.660 0.006 0.000 0.292 77 W C 2.305 178.761 176.519 -0.105 0.000 1.213 77 W CA 1.140 58.419 57.345 -0.110 0.000 1.283 77 W CB -0.526 28.947 29.460 0.021 0.000 1.119 77 W HN 0.125 nan 8.180 nan 0.000 0.542 78 D N 0.267 120.771 120.400 0.173 0.000 2.149 78 D HA -0.203 4.441 4.640 0.007 0.000 0.198 78 D C 2.132 178.446 176.300 0.024 0.000 0.990 78 D CA 1.882 55.935 54.000 0.089 0.000 0.839 78 D CB -0.276 40.571 40.800 0.079 0.000 0.948 78 D HN 0.019 nan 8.370 nan 0.000 0.460 79 A N -0.505 122.294 122.820 -0.036 0.000 2.119 79 A HA 0.059 4.384 4.320 0.007 0.000 0.217 79 A C 2.002 179.518 177.584 -0.113 0.000 1.153 79 A CA 0.432 52.422 52.037 -0.077 0.000 0.692 79 A CB -0.349 18.590 19.000 -0.101 0.000 0.799 79 A HN 0.366 nan 8.150 nan 0.000 0.458 80 L N -1.230 119.911 121.223 -0.137 0.000 2.607 80 L HA 0.236 4.580 4.340 0.007 0.000 0.228 80 L C 1.453 178.335 176.870 0.021 0.000 1.123 80 L CA 0.452 55.234 54.840 -0.096 0.000 0.890 80 L CB -0.053 41.907 42.059 -0.164 0.000 1.103 80 L HN 0.518 nan 8.230 nan 0.000 0.468 81 G N 0.505 109.324 108.800 0.032 0.000 2.160 81 G HA2 -0.216 3.748 3.960 0.007 0.000 0.244 81 G HA3 -0.216 3.748 3.960 0.007 0.000 0.244 81 G C -0.014 174.928 174.900 0.071 0.000 1.022 81 G CA 0.030 45.157 45.100 0.045 0.000 0.741 81 G HN 0.449 nan 8.290 nan 0.000 0.508 82 E N -1.023 119.245 120.200 0.114 0.000 2.410 82 E HA 0.604 4.958 4.350 0.007 0.000 0.269 82 E C -0.605 176.036 176.600 0.068 0.000 0.937 82 E CA -0.697 55.756 56.400 0.089 0.000 0.793 82 E CB 1.852 31.613 29.700 0.101 0.000 1.314 82 E HN 0.066 nan 8.360 nan 0.000 0.447 83 T N -0.150 114.383 114.554 -0.034 0.000 2.934 83 T HA 0.335 4.689 4.350 0.007 0.000 0.283 83 T C -0.921 173.620 174.700 -0.265 0.000 1.005 83 T CA -0.330 61.732 62.100 -0.064 0.000 1.041 83 T CB 0.845 69.691 68.868 -0.036 0.000 1.042 83 T HN 0.491 nan 8.240 nan 0.000 0.505 84 C N 4.185 123.363 119.300 -0.202 0.000 2.507 84 C HA 0.556 5.020 4.460 0.007 0.000 0.319 84 C C 1.501 176.323 174.990 -0.280 0.000 1.208 84 C CA -0.945 57.862 59.018 -0.353 0.000 1.619 84 C CB -0.117 27.616 27.740 -0.011 0.000 2.230 84 C HN 1.026 nan 8.230 nan 0.000 0.492 85 F N 3.029 122.566 119.950 -0.688 0.000 2.216 85 F HA 0.110 4.642 4.527 0.009 0.000 0.300 85 F C 0.187 175.636 175.800 -0.584 0.000 1.085 85 F CA 1.232 58.841 58.000 -0.651 0.000 1.326 85 F CB -0.213 38.250 39.000 -0.894 0.000 1.027 85 F HN 0.673 nan 8.300 nan 0.000 0.497 86 Y N 1.088 121.335 120.300 -0.089 0.000 2.331 86 Y HA 0.331 4.885 4.550 0.006 0.000 0.338 86 Y C -1.412 174.421 175.900 -0.111 0.000 0.976 86 Y CA -3.208 54.786 58.100 -0.178 0.000 1.137 86 Y CB 0.275 38.689 38.460 -0.076 0.000 1.172 86 Y HN -0.180 nan 8.280 nan 0.000 0.478 87 P HA -0.126 nan 4.420 nan 0.000 0.221 87 P C -0.795 176.625 177.300 0.199 0.000 1.150 87 P CA 1.541 64.677 63.100 0.060 0.000 0.800 87 P CB 0.262 31.991 31.700 0.048 0.000 0.787 88 Y N -4.588 115.754 120.300 0.071 0.000 2.641 88 Y HA 0.615 5.167 4.550 0.004 0.000 0.333 88 Y C -1.647 174.241 175.900 -0.019 0.000 1.174 88 Y CA -1.687 56.438 58.100 0.041 0.000 1.057 88 Y CB 0.562 39.033 38.460 0.018 0.000 1.322 88 Y HN -0.399 nan 8.280 nan 0.000 0.457 89 V N 1.931 121.898 119.914 0.088 0.000 2.540 89 V HA 0.439 4.563 4.120 0.007 0.000 0.302 89 V C -0.830 175.348 176.094 0.140 0.000 1.035 89 V CA -0.765 61.451 62.300 -0.140 0.000 0.873 89 V CB 1.655 33.104 31.823 -0.624 0.000 0.992 89 V HN 0.813 nan 8.190 nan 0.000 0.428 90 E N 4.673 124.929 120.200 0.094 0.000 2.165 90 E HA 0.565 4.919 4.350 0.007 0.000 0.266 90 E C -1.206 175.457 176.600 0.105 0.000 0.889 90 E CA -0.495 55.965 56.400 0.100 0.000 0.756 90 E CB 2.393 32.099 29.700 0.009 0.000 1.131 90 E HN 0.551 nan 8.360 nan 0.000 0.411 91 I N 3.375 124.065 120.570 0.199 0.000 2.330 91 I HA 0.257 4.431 4.170 0.007 0.000 0.289 91 I C -0.491 175.804 176.117 0.297 0.000 1.001 91 I CA -0.891 60.558 61.300 0.248 0.000 1.193 91 I CB 1.333 39.510 38.000 0.294 0.000 1.345 91 I HN 0.153 nan 8.210 nan 0.000 0.461 92 V N 7.390 127.435 119.914 0.218 0.000 2.483 92 V HA 0.560 4.684 4.120 0.007 0.000 0.295 92 V C -0.411 175.855 176.094 0.286 0.000 1.035 92 V CA -0.521 61.858 62.300 0.132 0.000 0.896 92 V CB 1.251 33.117 31.823 0.072 0.000 0.986 92 V HN 0.595 nan 8.190 nan 0.000 0.447 93 F N 0.779 120.827 119.950 0.164 0.000 2.645 93 F HA 0.760 5.291 4.527 0.007 0.000 0.310 93 F C -0.393 175.495 175.800 0.147 0.000 1.102 93 F CA -0.923 57.158 58.000 0.135 0.000 0.952 93 F CB 1.439 40.501 39.000 0.104 0.000 1.326 93 F HN 0.243 nan 8.300 nan 0.000 0.456 94 T N 3.999 118.708 114.554 0.258 0.000 2.767 94 T HA 0.552 4.906 4.350 0.007 0.000 0.284 94 T C -0.402 174.373 174.700 0.126 0.000 0.973 94 T CA -0.368 61.815 62.100 0.139 0.000 0.996 94 T CB 0.884 69.817 68.868 0.109 0.000 0.927 94 T HN 0.408 nan 8.240 nan 0.000 0.456 95 I N 4.577 125.171 120.570 0.040 0.000 2.328 95 I HA 0.249 4.423 4.170 0.007 0.000 0.287 95 I C 1.522 177.603 176.117 -0.061 0.000 1.012 95 I CA -0.353 60.863 61.300 -0.140 0.000 1.195 95 I CB 0.856 38.631 38.000 -0.374 0.000 1.350 95 I HN 0.826 nan 8.210 nan 0.000 0.464 96 T N 1.508 116.074 114.554 0.019 0.000 3.056 96 T HA 0.111 4.465 4.350 0.007 0.000 0.243 96 T C 0.830 175.571 174.700 0.068 0.000 0.995 96 T CA -0.009 62.111 62.100 0.033 0.000 1.091 96 T CB 0.201 69.101 68.868 0.054 0.000 0.990 96 T HN 0.345 nan 8.240 nan 0.000 0.464 97 N N 2.309 121.109 118.700 0.166 0.000 2.469 97 N HA 0.170 4.914 4.740 0.007 0.000 0.239 97 N C 0.458 176.139 175.510 0.283 0.000 1.053 97 N CA 0.140 53.307 53.050 0.197 0.000 0.937 97 N CB 1.279 39.884 38.487 0.196 0.000 1.163 97 N HN 0.320 nan 8.380 nan 0.000 0.509 98 T N 0.706 115.367 114.554 0.179 0.000 3.194 98 T HA -0.017 4.337 4.350 0.007 0.000 0.251 98 T C 1.441 176.306 174.700 0.274 0.000 1.132 98 T CA 0.832 63.066 62.100 0.224 0.000 1.028 98 T CB -0.038 68.874 68.868 0.074 0.000 0.976 98 T HN 0.515 nan 8.240 nan 0.000 0.535 99 S N -0.293 115.533 115.700 0.210 0.000 2.528 99 S HA 0.215 4.689 4.470 0.007 0.000 0.219 99 S C 0.756 175.447 174.600 0.151 0.000 0.985 99 S CA -0.392 57.903 58.200 0.157 0.000 0.914 99 S CB -0.032 63.227 63.200 0.100 0.000 0.776 99 S HN 0.617 nan 8.310 nan 0.000 0.526 100 Q N 0.707 120.614 119.800 0.178 0.000 2.205 100 Q HA 0.339 4.683 4.340 0.007 0.000 0.249 100 Q C -0.582 175.450 176.000 0.053 0.000 0.948 100 Q CA -0.692 55.123 55.803 0.019 0.000 0.895 100 Q CB 0.940 29.544 28.738 -0.224 0.000 1.249 100 Q HN 0.473 nan 8.270 nan 0.000 0.458 101 H N 0.898 119.885 119.070 -0.139 0.000 2.548 101 H HA 0.218 4.778 4.556 0.007 0.000 0.331 101 H C -1.417 173.770 175.328 -0.234 0.000 1.093 101 H CA -0.216 55.770 56.048 -0.104 0.000 1.367 101 H CB 0.487 30.197 29.762 -0.088 0.000 1.455 101 H HN 0.552 nan 8.280 nan 0.000 0.519 102 Y N 3.215 123.149 120.300 -0.609 0.000 2.331 102 Y HA 0.148 4.703 4.550 0.007 0.000 0.334 102 Y C -0.254 175.342 175.900 -0.507 0.000 0.960 102 Y CA -0.788 57.082 58.100 -0.383 0.000 1.130 102 Y CB 1.126 39.469 38.460 -0.194 0.000 1.164 102 Y HN 0.665 nan 8.280 nan 0.000 0.458 103 H N 3.069 121.988 119.070 -0.252 0.000 2.511 103 H HA 0.591 5.152 4.556 0.007 0.000 0.328 103 H C -1.195 174.002 175.328 -0.220 0.000 1.044 103 H CA -1.170 54.766 56.048 -0.185 0.000 1.212 103 H CB 1.310 31.058 29.762 -0.023 0.000 1.428 103 H HN 0.428 nan 8.280 nan 0.000 0.483 104 V N 5.232 124.804 119.914 -0.571 0.000 2.266 104 V HA 0.533 4.657 4.120 0.007 0.000 0.266 104 V C -2.977 172.817 176.094 -0.500 0.000 1.036 104 V CA -1.891 60.095 62.300 -0.524 0.000 0.828 104 V CB 0.462 32.000 31.823 -0.475 0.000 1.081 104 V HN 0.582 nan 8.190 nan 0.000 0.449 105 P HA 0.511 nan 4.420 nan 0.000 0.276 105 P C -0.993 176.034 177.300 -0.455 0.000 1.261 105 P CA -0.537 62.238 63.100 -0.542 0.000 0.800 105 P CB 1.957 33.300 31.700 -0.593 0.000 1.066 106 L N 1.136 122.095 121.223 -0.439 0.000 2.406 106 L HA 0.391 4.735 4.340 0.007 0.000 0.270 106 L C -1.533 175.151 176.870 -0.310 0.000 0.982 106 L CA -0.667 53.864 54.840 -0.514 0.000 0.843 106 L CB 0.977 42.416 42.059 -1.032 0.000 1.225 106 L HN 0.020 nan 8.230 nan 0.000 0.412 107 L N 5.946 127.073 121.223 -0.160 0.000 2.257 107 L HA 0.593 4.937 4.340 0.007 0.000 0.290 107 L C -0.644 176.234 176.870 0.014 0.000 1.044 107 L CA -0.071 54.732 54.840 -0.061 0.000 0.810 107 L CB 1.208 43.277 42.059 0.016 0.000 1.193 107 L HN 0.591 nan 8.230 nan 0.000 0.425 108 L N 3.529 124.778 121.223 0.042 0.000 2.410 108 L HA 0.823 5.167 4.340 0.007 0.000 0.270 108 L C 0.029 177.100 176.870 0.335 0.000 0.983 108 L CA 0.137 55.078 54.840 0.168 0.000 0.822 108 L CB 2.026 44.128 42.059 0.073 0.000 1.285 108 L HN 0.693 nan 8.230 nan 0.000 0.409 109 S N 3.697 119.619 115.700 0.369 0.000 2.823 109 S HA 0.604 5.078 4.470 0.007 0.000 0.316 109 S C 0.810 175.470 174.600 0.101 0.000 1.116 109 S CA -0.818 57.593 58.200 0.352 0.000 0.911 109 S CB 1.442 64.763 63.200 0.201 0.000 1.276 109 S HN 0.669 nan 8.310 nan 0.000 0.565 110 R N -0.808 119.364 120.500 -0.546 0.000 2.148 110 R HA 0.121 4.465 4.340 0.007 0.000 0.223 110 R C 0.043 175.808 176.300 -0.893 0.000 1.088 110 R CA 1.243 56.657 56.100 -1.142 0.000 0.985 110 R CB -0.356 29.106 30.300 -1.397 0.000 0.880 110 R HN 0.654 nan 8.270 nan 0.000 0.451 111 F N -0.286 119.621 119.950 -0.070 0.000 2.764 111 F HA 0.214 4.744 4.527 0.006 0.000 0.310 111 F C 0.064 175.979 175.800 0.193 0.000 1.124 111 F CA -0.473 57.512 58.000 -0.025 0.000 1.252 111 F CB 0.811 39.705 39.000 -0.178 0.000 1.010 111 F HN -0.173 nan 8.300 nan 0.000 0.518 112 S N -0.250 115.747 115.700 0.495 0.000 2.578 112 S HA 0.715 5.189 4.470 0.007 0.000 0.272 112 S C -1.436 173.373 174.600 0.348 0.000 1.145 112 S CA -0.766 57.666 58.200 0.387 0.000 0.835 112 S CB 1.900 65.218 63.200 0.197 0.000 1.104 112 S HN 0.294 nan 8.310 nan 0.000 0.458 113 Y N -1.106 119.202 120.300 0.013 0.000 2.656 113 Y HA 0.862 5.416 4.550 0.006 0.000 0.334 113 Y C -0.930 174.914 175.900 -0.092 0.000 1.179 113 Y CA -0.324 57.724 58.100 -0.088 0.000 1.050 113 Y CB 0.954 39.272 38.460 -0.236 0.000 1.308 113 Y HN 1.512 nan 8.280 nan 0.000 0.456 114 S N 0.724 116.487 115.700 0.105 0.000 2.570 114 S HA 0.819 5.294 4.470 0.007 0.000 0.270 114 S C -1.380 173.250 174.600 0.051 0.000 1.149 114 S CA -0.207 58.013 58.200 0.032 0.000 0.837 114 S CB 1.918 65.132 63.200 0.024 0.000 1.124 114 S HN 1.303 nan 8.310 nan 0.000 0.465 115 T N 0.793 115.373 114.554 0.043 0.000 2.868 115 T HA 0.757 5.112 4.350 0.007 0.000 0.306 115 T C -2.113 172.622 174.700 0.058 0.000 1.224 115 T CA -0.588 61.484 62.100 -0.047 0.000 1.012 115 T CB 1.212 70.026 68.868 -0.090 0.000 1.221 115 T HN 1.307 nan 8.240 nan 0.000 0.499 116 Y N 0.149 120.427 120.300 -0.036 0.000 2.625 116 Y HA 0.713 5.268 4.550 0.007 0.000 0.338 116 Y C -0.627 175.260 175.900 -0.020 0.000 1.123 116 Y CA -1.445 56.648 58.100 -0.011 0.000 1.046 116 Y CB 1.152 39.616 38.460 0.007 0.000 1.299 116 Y HN 0.624 nan 8.280 nan 0.000 0.464 117 R N 1.716 122.324 120.500 0.180 0.000 2.216 117 R HA 0.586 4.931 4.340 0.007 0.000 0.332 117 R C -0.281 176.159 176.300 0.232 0.000 1.056 117 R CA 0.004 56.165 56.100 0.102 0.000 0.901 117 R CB 0.335 30.703 30.300 0.113 0.000 1.039 117 R HN 1.084 nan 8.270 nan 0.000 0.456 118 G N 1.060 109.973 108.800 0.188 0.000 2.667 118 G HA2 0.426 4.390 3.960 0.007 0.000 0.310 118 G HA3 0.426 4.390 3.960 0.007 0.000 0.310 118 G C -1.160 173.838 174.900 0.163 0.000 1.259 118 G CA -0.404 44.876 45.100 0.301 0.000 1.019 118 G HN 0.560 nan 8.290 nan 0.000 0.496 119 S N 0.000 115.790 115.700 0.150 0.000 2.498 119 S HA 0.000 4.474 4.470 0.007 0.000 0.327 119 S CA 0.000 58.284 58.200 0.140 0.000 1.107 119 S CB 0.000 63.214 63.200 0.024 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517