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 3ag2_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.014 0.000 0.988 7 K CA 0.000 56.298 56.287 0.018 0.000 0.838 7 K CB 0.000 32.507 32.500 0.011 0.000 1.064 8 I N 0.248 120.825 120.570 0.011 0.000 5.196 8 I HA -0.357 3.813 4.170 0.000 0.000 0.164 8 I C 0.612 176.752 176.117 0.038 0.000 1.758 8 I CA 1.636 62.937 61.300 0.001 0.000 1.335 8 I CB -0.593 37.383 38.000 -0.040 0.000 3.036 8 I HN 0.574 nan 8.210 nan 0.000 0.230 9 K N 0.690 121.134 120.400 0.074 0.000 2.948 9 K HA 0.478 4.798 4.320 0.000 0.000 0.323 9 K C 0.784 177.472 176.600 0.147 0.000 1.015 9 K CA 0.703 57.078 56.287 0.147 0.000 1.117 9 K CB 0.082 32.651 32.500 0.115 0.000 1.264 9 K HN 0.256 nan 8.250 nan 0.000 0.486 10 N N -1.535 117.266 118.700 0.169 0.000 3.383 10 N HA -0.200 4.540 4.740 0.000 0.000 0.251 10 N C -2.037 173.591 175.510 0.197 0.000 1.104 10 N CA 0.352 53.491 53.050 0.149 0.000 0.677 10 N CB -1.640 36.903 38.487 0.093 0.000 1.140 10 N HN 0.461 nan 8.380 nan 0.000 0.579 11 Y N 1.003 121.344 120.300 0.068 0.000 2.313 11 Y HA 0.434 4.984 4.550 0.000 0.000 0.332 11 Y C 1.374 177.284 175.900 0.018 0.000 1.071 11 Y CA 0.016 58.160 58.100 0.073 0.000 1.169 11 Y CB 0.824 39.313 38.460 0.049 0.000 1.192 11 Y HN 0.180 nan 8.280 nan 0.000 0.487 12 Q N 2.728 122.391 119.800 -0.228 0.000 2.019 12 Q HA 0.084 4.424 4.340 0.000 0.000 0.195 12 Q C 0.050 175.767 176.000 -0.471 0.000 0.981 12 Q CA 1.008 56.672 55.803 -0.230 0.000 0.832 12 Q CB 0.043 28.689 28.738 -0.153 0.000 0.902 12 Q HN 0.676 nan 8.270 nan 0.000 0.461 13 T N -0.997 113.174 114.554 -0.637 0.000 2.864 13 T HA 0.591 4.941 4.350 0.000 0.000 0.289 13 T C -1.572 172.657 174.700 -0.784 0.000 1.082 13 T CA -0.439 61.259 62.100 -0.670 0.000 1.009 13 T CB 1.529 70.244 68.868 -0.255 0.000 1.234 13 T HN 0.300 nan 8.240 nan 0.000 0.526 14 A N 3.544 126.130 122.820 -0.390 0.000 2.548 14 A HA 0.495 4.815 4.320 0.000 0.000 0.247 14 A C -1.959 175.610 177.584 -0.025 0.000 1.067 14 A CA -0.642 51.311 52.037 -0.140 0.000 0.757 14 A CB -0.654 18.345 19.000 -0.001 0.000 0.996 14 A HN 0.637 nan 8.150 nan 0.000 0.504 15 P HA 0.223 nan 4.420 nan 0.000 0.276 15 P C -0.034 177.402 177.300 0.227 0.000 1.261 15 P CA -0.547 62.663 63.100 0.182 0.000 0.800 15 P CB 0.327 32.188 31.700 0.270 0.000 1.066 16 F N 1.242 121.260 119.950 0.114 0.000 2.635 16 F HA -0.002 4.525 4.527 0.000 0.000 0.379 16 F C 0.390 176.291 175.800 0.168 0.000 1.094 16 F CA 0.714 58.789 58.000 0.125 0.000 1.300 16 F CB 0.136 39.190 39.000 0.090 0.000 1.035 16 F HN 0.152 nan 8.300 nan 0.000 0.581 17 D N 4.102 124.121 120.400 -0.635 0.000 2.549 17 D HA 0.114 4.754 4.640 0.000 0.000 0.251 17 D C 0.567 176.366 176.300 -0.835 0.000 1.153 17 D CA -0.036 53.718 54.000 -0.409 0.000 0.861 17 D CB 1.818 42.660 40.800 0.071 0.000 1.207 17 D HN 0.575 nan 8.370 nan 0.000 0.543 18 S N 3.806 119.138 115.700 -0.612 0.000 2.474 18 S HA -0.113 4.357 4.470 0.000 0.000 0.235 18 S C 1.526 175.953 174.600 -0.290 0.000 0.997 18 S CA 0.454 58.425 58.200 -0.383 0.000 0.949 18 S CB -0.078 63.142 63.200 0.032 0.000 0.766 18 S HN 0.509 nan 8.310 nan 0.000 0.517 19 R N -0.072 120.180 120.500 -0.413 0.000 2.193 19 R HA 0.086 4.426 4.340 0.000 0.000 0.229 19 R C -0.257 175.559 176.300 -0.807 0.000 1.110 19 R CA 1.000 56.681 56.100 -0.698 0.000 0.988 19 R CB -0.254 29.374 30.300 -1.119 0.000 0.871 19 R HN 0.544 nan 8.270 nan 0.000 0.458 20 F N 0.205 120.095 119.950 -0.101 0.000 2.622 20 F HA 0.291 4.818 4.527 0.000 0.000 0.338 20 F C -1.821 173.939 175.800 -0.068 0.000 1.334 20 F CA -1.899 56.076 58.000 -0.042 0.000 1.179 20 F CB 1.790 40.790 39.000 0.000 0.000 1.471 20 F HN -0.151 nan 8.300 nan 0.000 0.576 21 P HA 0.092 nan 4.420 nan 0.000 0.261 21 P C -0.197 177.257 177.300 0.257 0.000 1.268 21 P CA 0.542 63.787 63.100 0.242 0.000 0.833 21 P CB 0.525 32.398 31.700 0.289 0.000 1.231 22 N N -0.325 118.492 118.700 0.195 0.000 2.725 22 N HA 0.188 4.928 4.740 0.000 0.000 0.312 22 N C 1.243 176.837 175.510 0.139 0.000 1.295 22 N CA -0.566 52.577 53.050 0.156 0.000 0.914 22 N CB 0.478 39.043 38.487 0.131 0.000 1.177 22 N HN -0.109 nan 8.380 nan 0.000 0.601 23 Q N -0.182 119.683 119.800 0.108 0.000 2.230 23 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 23 Q C -0.133 175.920 176.000 0.089 0.000 0.963 23 Q CA 0.800 56.657 55.803 0.090 0.000 0.866 23 Q CB -0.013 28.767 28.738 0.070 0.000 0.931 23 Q HN 0.333 nan 8.270 nan 0.000 0.452 24 N N 1.009 119.768 118.700 0.099 0.000 2.406 24 N HA -0.023 4.717 4.740 0.000 0.000 0.251 24 N C -0.128 175.450 175.510 0.113 0.000 1.069 24 N CA 0.283 53.394 53.050 0.101 0.000 0.947 24 N CB 0.863 39.410 38.487 0.099 0.000 1.111 24 N HN 0.024 nan 8.380 nan 0.000 0.497 25 Q N 2.040 121.897 119.800 0.095 0.000 2.198 25 Q HA 0.109 4.449 4.340 0.000 0.000 0.209 25 Q C 0.836 176.875 176.000 0.066 0.000 0.848 25 Q CA 0.084 55.924 55.803 0.062 0.000 0.974 25 Q CB 0.297 29.062 28.738 0.044 0.000 1.115 25 Q HN 0.614 nan 8.270 nan 0.000 0.494 26 T N 0.743 115.385 114.554 0.147 0.000 2.684 26 T HA -0.187 4.163 4.350 0.000 0.000 0.267 26 T C 1.857 176.688 174.700 0.219 0.000 1.036 26 T CA 1.604 63.875 62.100 0.285 0.000 1.148 26 T CB 0.009 69.029 68.868 0.255 0.000 0.863 26 T HN 0.242 nan 8.240 nan 0.000 0.436 27 R N 1.355 121.902 120.500 0.078 0.000 2.115 27 R HA -0.028 4.312 4.340 0.000 0.000 0.230 27 R C 2.353 178.435 176.300 -0.363 0.000 1.111 27 R CA 1.097 57.222 56.100 0.041 0.000 0.976 27 R CB -0.360 30.026 30.300 0.144 0.000 0.870 27 R HN 0.205 nan 8.270 nan 0.000 0.445 28 N N 0.248 118.462 118.700 -0.809 0.000 2.069 28 N HA -0.208 4.532 4.740 0.000 0.000 0.191 28 N C 1.794 177.197 175.510 -0.178 0.000 1.031 28 N CA 1.630 54.074 53.050 -1.010 0.000 0.852 28 N CB -0.672 37.448 38.487 -0.611 0.000 1.018 28 N HN 0.426 nan 8.380 nan 0.000 0.423 29 c N 0.286 118.934 118.600 0.082 0.000 2.446 29 c HA -0.029 4.541 4.570 0.000 0.000 0.277 29 c C 2.599 176.972 174.090 0.472 0.000 1.275 29 c CA 0.647 57.167 56.329 0.319 0.000 1.727 29 c CB -1.815 40.931 42.510 0.393 0.000 2.010 29 c HN 0.658 nan 8.230 nan 0.000 0.486 30 W N 1.028 122.455 121.300 0.212 0.000 2.354 30 W HA -0.149 4.511 4.660 0.000 0.000 0.315 30 W C 2.433 178.985 176.519 0.055 0.000 1.206 30 W CA 1.737 59.119 57.345 0.062 0.000 1.290 30 W CB -0.727 28.718 29.460 -0.025 0.000 1.152 30 W HN 0.412 nan 8.180 nan 0.000 0.489 31 Q N 1.207 121.052 119.800 0.074 0.000 2.061 31 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 31 Q C 1.901 177.899 176.000 -0.002 0.000 0.984 31 Q CA 2.307 58.103 55.803 -0.011 0.000 0.846 31 Q CB -1.018 27.842 28.738 0.203 0.000 0.902 31 Q HN 0.244 nan 8.270 nan 0.000 0.421 32 N N -0.980 117.798 118.700 0.131 0.000 2.223 32 N HA -0.182 4.558 4.740 0.000 0.000 0.185 32 N C 1.571 177.205 175.510 0.207 0.000 1.016 32 N CA 1.296 54.485 53.050 0.231 0.000 0.863 32 N CB -0.306 38.378 38.487 0.328 0.000 0.983 32 N HN 0.371 nan 8.380 nan 0.000 0.429 33 Y N 1.756 122.056 120.300 0.001 0.000 2.163 33 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 33 Y C 2.315 178.110 175.900 -0.175 0.000 1.136 33 Y CA 1.171 59.142 58.100 -0.214 0.000 1.147 33 Y CB -0.368 37.991 38.460 -0.168 0.000 0.987 33 Y HN -0.059 nan 8.280 nan 0.000 0.509 34 L N -0.306 120.750 121.223 -0.279 0.000 2.056 34 L HA -0.212 4.128 4.340 0.000 0.000 0.207 34 L C 2.081 178.753 176.870 -0.329 0.000 1.078 34 L CA 1.467 56.074 54.840 -0.387 0.000 0.749 34 L CB -0.599 41.124 42.059 -0.560 0.000 0.901 34 L HN 0.205 nan 8.230 nan 0.000 0.433 35 D N -0.117 120.074 120.400 -0.348 0.000 2.092 35 D HA -0.256 4.384 4.640 0.000 0.000 0.193 35 D C 1.855 177.828 176.300 -0.546 0.000 0.994 35 D CA 1.343 54.995 54.000 -0.580 0.000 0.828 35 D CB -0.370 39.852 40.800 -0.964 0.000 0.963 35 D HN 0.173 nan 8.370 nan 0.000 0.450 36 F N 1.120 120.836 119.950 -0.389 0.000 2.065 36 F HA -0.245 4.282 4.527 0.000 0.000 0.298 36 F C 2.314 177.874 175.800 -0.399 0.000 1.112 36 F CA 1.893 59.757 58.000 -0.227 0.000 1.212 36 F CB -0.531 38.398 39.000 -0.118 0.000 0.975 36 F HN 0.079 nan 8.300 nan 0.000 0.476 37 H N -0.813 117.969 119.070 -0.481 0.000 2.462 37 H HA 0.067 4.623 4.556 0.000 0.000 0.292 37 H C 2.284 177.348 175.328 -0.439 0.000 1.049 37 H CA 1.318 57.041 56.048 -0.542 0.000 1.334 37 H CB -0.098 29.332 29.762 -0.552 0.000 1.404 37 H HN 0.200 nan 8.280 nan 0.000 0.544 38 R N -0.503 119.822 120.500 -0.291 0.000 2.075 38 R HA -0.111 4.229 4.340 0.000 0.000 0.232 38 R C 2.500 178.660 176.300 -0.233 0.000 1.126 38 R CA 1.310 57.276 56.100 -0.223 0.000 0.963 38 R CB -0.650 29.529 30.300 -0.201 0.000 0.858 38 R HN 0.366 nan 8.270 nan 0.000 0.435 39 c N 1.170 119.596 118.600 -0.291 0.000 2.453 39 c HA -0.085 4.485 4.570 0.000 0.000 0.277 39 c C 2.631 176.551 174.090 -0.283 0.000 1.262 39 c CA 1.018 57.217 56.329 -0.217 0.000 1.718 39 c CB -0.709 41.734 42.510 -0.111 0.000 2.031 39 c HN 0.570 nan 8.230 nan 0.000 0.480 40 E N 0.886 120.779 120.200 -0.511 0.000 2.085 40 E HA -0.325 4.025 4.350 0.000 0.000 0.194 40 E C 2.161 178.607 176.600 -0.256 0.000 0.994 40 E CA 1.836 57.948 56.400 -0.481 0.000 0.801 40 E CB -0.299 28.915 29.700 -0.809 0.000 0.743 40 E HN 0.817 nan 8.360 nan 0.000 0.453 41 K N 0.239 120.506 120.400 -0.221 0.000 2.155 41 K HA -0.004 4.316 4.320 0.000 0.000 0.203 41 K C 1.997 178.537 176.600 -0.100 0.000 1.052 41 K CA 1.108 57.316 56.287 -0.132 0.000 0.948 41 K CB -0.158 32.276 32.500 -0.111 0.000 0.728 41 K HN 0.135 nan 8.250 nan 0.000 0.448 42 A N 1.472 124.228 122.820 -0.107 0.000 1.858 42 A HA -0.126 4.194 4.320 0.000 0.000 0.216 42 A C 2.149 179.695 177.584 -0.064 0.000 1.190 42 A CA 1.748 53.740 52.037 -0.075 0.000 0.617 42 A CB -0.488 18.470 19.000 -0.069 0.000 0.827 42 A HN 0.332 nan 8.150 nan 0.000 0.443 43 M N -0.168 119.386 119.600 -0.077 0.000 2.213 43 M HA -0.078 4.402 4.480 0.000 0.000 0.263 43 M C 2.072 178.341 176.300 -0.052 0.000 1.062 43 M CA 1.884 57.148 55.300 -0.060 0.000 1.105 43 M CB -2.085 30.476 32.600 -0.066 0.000 1.385 43 M HN 0.422 nan 8.290 nan 0.000 0.417 44 T N 0.921 115.437 114.554 -0.063 0.000 2.851 44 T HA 0.089 4.439 4.350 0.000 0.000 0.262 44 T C 1.926 176.605 174.700 -0.035 0.000 1.043 44 T CA 1.281 63.354 62.100 -0.046 0.000 1.140 44 T CB -0.210 68.629 68.868 -0.049 0.000 0.872 44 T HN 0.423 nan 8.240 nan 0.000 0.446 45 A N 2.671 125.467 122.820 -0.040 0.000 1.823 45 A HA -0.111 4.209 4.320 0.000 0.000 0.214 45 A C 2.103 179.671 177.584 -0.026 0.000 1.227 45 A CA 1.220 53.239 52.037 -0.031 0.000 0.616 45 A CB -0.483 18.497 19.000 -0.034 0.000 0.874 45 A HN 0.276 nan 8.150 nan 0.000 0.455 46 K N -0.351 120.033 120.400 -0.027 0.000 2.520 46 K HA -0.012 4.308 4.320 0.000 0.000 0.197 46 K C 0.908 177.498 176.600 -0.017 0.000 1.043 46 K CA 0.802 57.077 56.287 -0.021 0.000 0.944 46 K CB -0.958 31.530 32.500 -0.021 0.000 0.770 46 K HN 1.158 nan 8.250 nan 0.000 0.480 47 G N 1.260 110.049 108.800 -0.019 0.000 2.422 47 G HA2 -0.180 3.780 3.960 0.000 0.000 0.290 47 G HA3 -0.180 3.780 3.960 0.000 0.000 0.290 47 G C 0.213 175.105 174.900 -0.013 0.000 1.059 47 G CA 0.142 45.233 45.100 -0.014 0.000 1.242 47 G HN 0.572 nan 8.290 nan 0.000 0.520 48 G N -0.685 108.106 108.800 -0.015 0.000 3.251 48 G HA2 0.704 4.664 3.960 0.000 0.000 0.248 48 G HA3 0.704 4.664 3.960 0.000 0.000 0.248 48 G C -1.170 173.722 174.900 -0.012 0.000 1.320 48 G CA 0.089 45.182 45.100 -0.012 0.000 0.982 48 G HN 0.471 nan 8.290 nan 0.000 0.575 49 D N -1.685 118.710 120.400 -0.009 0.000 2.248 49 D HA 0.443 5.083 4.640 0.000 0.000 0.246 49 D C 1.092 177.390 176.300 -0.004 0.000 1.027 49 D CA -0.552 53.446 54.000 -0.005 0.000 0.853 49 D CB 2.265 43.066 40.800 0.002 0.000 1.243 49 D HN 0.016 nan 8.370 nan 0.000 0.462 50 V N 2.365 122.277 119.914 -0.002 0.000 2.970 50 V HA -0.137 3.983 4.120 0.000 0.000 0.260 50 V C 2.167 178.289 176.094 0.047 0.000 1.100 50 V CA 1.756 64.054 62.300 -0.003 0.000 1.122 50 V CB -0.682 31.138 31.823 -0.006 0.000 0.721 50 V HN 0.727 nan 8.190 nan 0.000 0.483 51 S N 0.992 116.719 115.700 0.045 0.000 2.469 51 S HA -0.147 4.323 4.470 0.000 0.000 0.238 51 S C 1.927 176.559 174.600 0.054 0.000 0.998 51 S CA 1.372 59.605 58.200 0.055 0.000 0.957 51 S CB -0.737 62.482 63.200 0.032 0.000 0.764 51 S HN 0.580 nan 8.310 nan 0.000 0.514 52 V N -0.705 119.233 119.914 0.039 0.000 2.720 52 V HA -0.095 4.025 4.120 0.000 0.000 0.256 52 V C 2.124 178.263 176.094 0.074 0.000 1.082 52 V CA 1.187 63.510 62.300 0.037 0.000 1.101 52 V CB -1.964 29.874 31.823 0.025 0.000 0.693 52 V HN 0.687 nan 8.190 nan 0.000 0.479 53 c N 0.324 118.997 118.600 0.121 0.000 2.673 53 c HA 0.239 4.809 4.570 0.000 0.000 0.274 53 c C 2.398 176.713 174.090 0.376 0.000 1.276 53 c CA 0.391 56.868 56.329 0.248 0.000 1.701 53 c CB -0.883 41.651 42.510 0.040 0.000 1.836 53 c HN 0.708 nan 8.230 nan 0.000 0.596 54 E N 1.065 121.386 120.200 0.203 0.000 2.072 54 E HA -0.172 4.178 4.350 0.000 0.000 0.191 54 E C 2.018 178.633 176.600 0.025 0.000 0.985 54 E CA 1.217 57.689 56.400 0.120 0.000 0.801 54 E CB -0.366 29.364 29.700 0.050 0.000 0.750 54 E HN 0.725 nan 8.360 nan 0.000 0.452 55 W N 0.569 121.759 121.300 -0.185 0.000 2.318 55 W HA -0.318 4.342 4.660 0.000 0.000 0.313 55 W C 1.382 177.800 176.519 -0.167 0.000 1.221 55 W CA 1.958 59.150 57.345 -0.256 0.000 1.266 55 W CB -0.681 28.574 29.460 -0.343 0.000 1.150 55 W HN 0.225 nan 8.180 nan 0.000 0.496 56 Y N 0.062 120.469 120.300 0.178 0.000 2.224 56 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 56 Y C 2.899 178.804 175.900 0.008 0.000 1.146 56 Y CA 1.920 60.108 58.100 0.147 0.000 1.182 56 Y CB -0.935 37.731 38.460 0.344 0.000 0.983 56 Y HN -0.090 nan 8.280 nan 0.000 0.524 57 R N 0.381 120.885 120.500 0.007 0.000 2.075 57 R HA -0.133 4.207 4.340 0.000 0.000 0.232 57 R C 2.306 178.171 176.300 -0.726 0.000 1.126 57 R CA 0.991 56.718 56.100 -0.622 0.000 0.963 57 R CB 0.043 29.863 30.300 -0.800 0.000 0.858 57 R HN 0.140 nan 8.270 nan 0.000 0.435 58 R N 0.134 120.253 120.500 -0.635 0.000 2.073 58 R HA -0.078 4.262 4.340 0.000 0.000 0.234 58 R C 2.293 178.208 176.300 -0.641 0.000 1.134 58 R CA 1.106 56.707 56.100 -0.832 0.000 0.952 58 R CB -1.040 28.423 30.300 -1.396 0.000 0.850 58 R HN 0.159 nan 8.270 nan 0.000 0.433 59 V N 1.374 120.944 119.914 -0.573 0.000 2.255 59 V HA -0.282 3.838 4.120 0.000 0.000 0.247 59 V C 2.324 178.382 176.094 -0.060 0.000 1.051 59 V CA 2.133 64.281 62.300 -0.253 0.000 1.018 59 V CB -0.832 30.815 31.823 -0.294 0.000 0.641 59 V HN 0.370 nan 8.190 nan 0.000 0.445 60 Y N 0.777 121.059 120.300 -0.029 0.000 2.352 60 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 60 Y C 2.221 178.149 175.900 0.047 0.000 1.136 60 Y CA 1.255 59.409 58.100 0.090 0.000 1.227 60 Y CB -0.618 37.977 38.460 0.225 0.000 0.991 60 Y HN 0.078 nan 8.280 nan 0.000 0.545 61 K N 0.217 120.270 120.400 -0.579 0.000 2.103 61 K HA -0.074 4.246 4.320 0.000 0.000 0.204 61 K C 2.306 178.803 176.600 -0.171 0.000 1.052 61 K CA 1.139 57.141 56.287 -0.475 0.000 0.945 61 K CB -0.151 32.015 32.500 -0.557 0.000 0.722 61 K HN 0.338 nan 8.250 nan 0.000 0.443 62 S N 1.341 116.970 115.700 -0.119 0.000 2.368 62 S HA -0.053 4.417 4.470 0.000 0.000 0.225 62 S C 1.901 176.483 174.600 -0.030 0.000 1.030 62 S CA 1.040 59.221 58.200 -0.032 0.000 0.999 62 S CB -0.024 63.203 63.200 0.046 0.000 0.844 62 S HN 0.202 nan 8.310 nan 0.000 0.459 63 L N 0.081 121.304 121.223 0.000 0.000 2.253 63 L HA 0.138 4.478 4.340 0.000 0.000 0.205 63 L C 0.509 177.356 176.870 -0.039 0.000 1.078 63 L CA 0.073 54.913 54.840 -0.000 0.000 0.805 63 L CB -0.195 41.895 42.059 0.051 0.000 0.963 63 L HN 0.253 nan 8.230 nan 0.000 0.459 64 c N 1.528 120.152 118.600 0.041 0.000 2.499 64 c HA 0.299 4.869 4.570 0.000 0.000 0.386 64 c C -1.756 172.203 174.090 -0.219 0.000 1.293 64 c CA -1.402 54.918 56.329 -0.016 0.000 1.884 64 c CB 0.003 42.686 42.510 0.289 0.000 2.509 64 c HN 0.090 nan 8.230 nan 0.000 0.566 65 P HA 0.084 nan 4.420 nan 0.000 0.265 65 P C 0.896 178.023 177.300 -0.288 0.000 1.187 65 P CA 0.313 63.090 63.100 -0.538 0.000 0.766 65 P CB 0.396 31.481 31.700 -1.026 0.000 0.820 66 I N 1.375 121.846 120.570 -0.166 0.000 2.335 66 I HA -0.291 3.879 4.170 0.000 0.000 0.251 66 I C 2.082 178.166 176.117 -0.054 0.000 1.129 66 I CA 2.033 63.293 61.300 -0.068 0.000 1.402 66 I CB -0.457 37.512 38.000 -0.052 0.000 1.069 66 I HN 0.419 nan 8.210 nan 0.000 0.424 67 S N -0.425 115.236 115.700 -0.066 0.000 2.428 67 S HA -0.145 4.325 4.470 0.000 0.000 0.230 67 S C 1.605 176.202 174.600 -0.005 0.000 1.014 67 S CA 0.296 58.494 58.200 -0.004 0.000 0.957 67 S CB -0.517 62.706 63.200 0.038 0.000 0.784 67 S HN 0.444 nan 8.310 nan 0.000 0.499 68 W N 1.867 122.913 121.300 -0.423 0.000 2.407 68 W HA 0.204 4.864 4.660 0.000 0.000 0.305 68 W C 2.543 178.453 176.519 -1.015 0.000 1.196 68 W CA -0.422 56.392 57.345 -0.885 0.000 1.311 68 W CB -1.297 27.539 29.460 -1.040 0.000 1.135 68 W HN 0.129 nan 8.180 nan 0.000 0.514 69 V N 0.036 119.772 119.914 -0.296 0.000 2.332 69 V HA -0.331 3.789 4.120 0.000 0.000 0.248 69 V C 2.444 178.572 176.094 0.055 0.000 1.055 69 V CA 2.328 64.609 62.300 -0.032 0.000 1.038 69 V CB -1.439 30.532 31.823 0.246 0.000 0.651 69 V HN 0.251 nan 8.190 nan 0.000 0.450 70 S N -0.700 115.008 115.700 0.013 0.000 2.371 70 S HA -0.196 4.274 4.470 0.000 0.000 0.224 70 S C 2.105 176.730 174.600 0.042 0.000 1.029 70 S CA 2.117 60.346 58.200 0.048 0.000 0.978 70 S CB -0.386 62.828 63.200 0.024 0.000 0.833 70 S HN 0.678 nan 8.310 nan 0.000 0.466 71 T N 1.135 115.670 114.554 -0.031 0.000 2.684 71 T HA -0.112 4.238 4.350 0.000 0.000 0.267 71 T C 1.330 176.125 174.700 0.159 0.000 1.036 71 T CA 1.465 63.565 62.100 0.000 0.000 1.148 71 T CB -0.403 68.393 68.868 -0.120 0.000 0.863 71 T HN 0.538 nan 8.240 nan 0.000 0.436 72 W N 1.777 123.104 121.300 0.046 0.000 2.388 72 W HA 0.029 4.689 4.660 0.000 0.000 0.294 72 W C 2.006 178.549 176.519 0.040 0.000 1.212 72 W CA 0.151 57.548 57.345 0.086 0.000 1.271 72 W CB -1.108 28.233 29.460 -0.199 0.000 1.126 72 W HN 0.310 nan 8.180 nan 0.000 0.535 73 D N 0.183 120.742 120.400 0.264 0.000 2.084 73 D HA -0.155 4.485 4.640 0.000 0.000 0.196 73 D C 1.579 177.944 176.300 0.109 0.000 0.985 73 D CA 1.617 55.709 54.000 0.153 0.000 0.826 73 D CB -0.605 40.298 40.800 0.171 0.000 0.978 73 D HN 0.001 nan 8.370 nan 0.000 0.456 74 D N 0.336 120.808 120.400 0.119 0.000 2.133 74 D HA -0.133 4.507 4.640 0.000 0.000 0.195 74 D C 2.149 178.516 176.300 0.113 0.000 0.997 74 D CA 0.863 54.921 54.000 0.097 0.000 0.840 74 D CB -0.148 40.701 40.800 0.083 0.000 0.947 74 D HN 0.195 nan 8.370 nan 0.000 0.452 75 R N 0.049 120.653 120.500 0.174 0.000 2.115 75 R HA 0.108 4.448 4.340 0.000 0.000 0.226 75 R C 2.408 178.821 176.300 0.187 0.000 1.100 75 R CA 0.505 56.728 56.100 0.206 0.000 0.980 75 R CB 0.039 30.535 30.300 0.326 0.000 0.875 75 R HN 0.121 nan 8.270 nan 0.000 0.445 76 R N 0.288 120.860 120.500 0.120 0.000 2.096 76 R HA -0.068 4.272 4.340 0.000 0.000 0.235 76 R C 2.246 178.560 176.300 0.024 0.000 1.127 76 R CA 1.414 57.519 56.100 0.007 0.000 0.968 76 R CB -0.264 29.901 30.300 -0.225 0.000 0.861 76 R HN 0.189 nan 8.270 nan 0.000 0.440 77 A N 0.759 123.600 122.820 0.034 0.000 1.969 77 A HA -0.181 4.139 4.320 0.000 0.000 0.218 77 A C 1.927 179.535 177.584 0.041 0.000 1.169 77 A CA 1.247 53.304 52.037 0.033 0.000 0.635 77 A CB -0.269 18.754 19.000 0.038 0.000 0.810 77 A HN 0.369 nan 8.150 nan 0.000 0.445 78 E N -1.307 118.927 120.200 0.058 0.000 2.299 78 E HA 0.160 4.510 4.350 0.000 0.000 0.193 78 E C 1.135 177.768 176.600 0.056 0.000 0.998 78 E CA 0.625 57.059 56.400 0.055 0.000 0.851 78 E CB -0.122 29.616 29.700 0.064 0.000 0.795 78 E HN 0.701 nan 8.360 nan 0.000 0.492 79 G N 0.706 109.547 108.800 0.069 0.000 2.141 79 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 79 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 79 G C 0.743 175.695 174.900 0.087 0.000 0.984 79 G CA 0.720 45.861 45.100 0.069 0.000 0.660 79 G HN 0.404 nan 8.290 nan 0.000 0.525 80 T N -2.384 112.239 114.554 0.114 0.000 3.132 80 T HA 0.526 4.876 4.350 0.000 0.000 0.274 80 T C 0.512 175.298 174.700 0.144 0.000 1.011 80 T CA -0.192 61.968 62.100 0.100 0.000 0.899 80 T CB 0.164 69.077 68.868 0.075 0.000 1.089 80 T HN 0.771 nan 8.240 nan 0.000 0.543 81 F N 4.866 124.839 119.950 0.038 0.000 2.543 81 F HA 0.377 4.904 4.527 0.000 0.000 0.375 81 F C -1.127 174.696 175.800 0.038 0.000 1.075 81 F CA -2.169 55.860 58.000 0.049 0.000 1.225 81 F CB 1.303 40.323 39.000 0.034 0.000 1.099 81 F HN -0.063 nan 8.300 nan 0.000 0.561 82 P HA 0.141 nan 4.420 nan 0.000 0.235 82 P C 0.441 177.551 177.300 -0.315 0.000 1.177 82 P CA 0.314 63.228 63.100 -0.311 0.000 0.785 82 P CB 0.071 31.610 31.700 -0.267 0.000 0.885 83 G N 0.725 109.138 108.800 -0.645 0.000 2.539 83 G HA2 0.216 4.176 3.960 0.000 0.000 0.258 83 G HA3 0.216 4.176 3.960 0.000 0.000 0.258 83 G C -0.691 174.232 174.900 0.039 0.000 1.202 83 G CA -0.399 44.584 45.100 -0.195 0.000 0.851 83 G HN 0.013 nan 8.290 nan 0.000 0.556 84 K N 0.634 121.059 120.400 0.041 0.000 2.285 84 K HA 0.425 4.745 4.320 0.000 0.000 0.286 84 K C 0.026 176.644 176.600 0.030 0.000 1.072 84 K CA -0.056 56.255 56.287 0.040 0.000 0.913 84 K CB 0.559 33.063 32.500 0.007 0.000 1.067 84 K HN 0.343 nan 8.250 nan 0.000 0.479 85 I N 0.000 120.593 120.570 0.039 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 85 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494