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 1v54_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 56.296 56.287 0.015 0.000 0.838 7 K CB 0.000 32.505 32.500 0.008 0.000 1.064 8 I N 0.789 121.368 120.570 0.014 0.000 5.512 8 I HA -0.322 3.848 4.170 0.000 0.000 0.158 8 I C 0.384 176.526 176.117 0.042 0.000 1.814 8 I CA 1.476 62.779 61.300 0.006 0.000 2.036 8 I CB -0.675 37.305 38.000 -0.033 0.000 3.352 8 I HN 0.606 nan 8.210 nan 0.000 0.169 9 K N 0.398 120.843 120.400 0.076 0.000 3.844 9 K HA 0.502 4.822 4.320 0.000 0.000 0.187 9 K C 1.059 177.754 176.600 0.157 0.000 1.145 9 K CA 0.806 57.180 56.287 0.146 0.000 1.712 9 K CB -0.042 32.529 32.500 0.118 0.000 2.385 9 K HN 0.213 nan 8.250 nan 0.000 0.570 10 N N -1.029 117.759 118.700 0.147 0.000 2.815 10 N HA -0.242 4.498 4.740 0.000 0.000 0.248 10 N C -1.595 174.022 175.510 0.179 0.000 1.110 10 N CA 0.522 53.650 53.050 0.130 0.000 0.699 10 N CB -1.748 36.790 38.487 0.085 0.000 1.040 10 N HN 0.419 nan 8.380 nan 0.000 0.555 11 Y N 0.957 121.297 120.300 0.067 0.000 2.632 11 Y HA 0.030 4.580 4.550 0.000 0.000 0.329 11 Y C 1.591 177.497 175.900 0.010 0.000 1.174 11 Y CA 0.860 58.993 58.100 0.056 0.000 1.469 11 Y CB 0.563 39.036 38.460 0.021 0.000 1.242 11 Y HN 0.242 nan 8.280 nan 0.000 0.540 12 Q N 2.699 122.329 119.800 -0.285 0.000 2.123 12 Q HA 0.092 4.432 4.340 0.000 0.000 0.193 12 Q C 0.077 175.696 176.000 -0.635 0.000 0.981 12 Q CA 1.062 56.686 55.803 -0.299 0.000 0.833 12 Q CB 0.531 29.161 28.738 -0.180 0.000 0.914 12 Q HN 0.698 nan 8.270 nan 0.000 0.484 13 T N -1.263 112.772 114.554 -0.865 0.000 2.792 13 T HA 0.551 4.901 4.350 0.000 0.000 0.303 13 T C -1.779 172.463 174.700 -0.763 0.000 1.310 13 T CA -0.370 61.219 62.100 -0.851 0.000 1.007 13 T CB 1.509 70.184 68.868 -0.322 0.000 1.335 13 T HN 0.243 nan 8.240 nan 0.000 0.504 14 A N 4.038 126.666 122.820 -0.319 0.000 2.545 14 A HA 0.485 4.806 4.320 0.000 0.000 0.253 14 A C -1.854 175.751 177.584 0.036 0.000 1.074 14 A CA -0.521 51.499 52.037 -0.029 0.000 0.760 14 A CB -0.624 18.403 19.000 0.046 0.000 1.005 14 A HN 0.625 nan 8.150 nan 0.000 0.506 15 P HA 0.230 nan 4.420 nan 0.000 0.276 15 P C -0.097 177.353 177.300 0.251 0.000 1.261 15 P CA -0.529 62.699 63.100 0.213 0.000 0.800 15 P CB 0.413 32.290 31.700 0.295 0.000 1.066 16 F N 1.106 121.137 119.950 0.134 0.000 2.607 16 F HA 0.069 4.596 4.527 0.000 0.000 0.374 16 F C 0.306 176.214 175.800 0.180 0.000 1.104 16 F CA 0.475 58.559 58.000 0.139 0.000 1.296 16 F CB 0.207 39.267 39.000 0.101 0.000 1.085 16 F HN 0.131 nan 8.300 nan 0.000 0.584 17 D N 3.996 123.987 120.400 -0.681 0.000 2.471 17 D HA 0.103 4.743 4.640 0.000 0.000 0.245 17 D C 0.740 176.526 176.300 -0.856 0.000 1.116 17 D CA 0.022 53.759 54.000 -0.439 0.000 0.853 17 D CB 1.779 42.617 40.800 0.064 0.000 1.123 17 D HN 0.618 nan 8.370 nan 0.000 0.540 18 S N 3.898 119.195 115.700 -0.672 0.000 2.440 18 S HA -0.190 4.280 4.470 0.000 0.000 0.238 18 S C 1.521 175.951 174.600 -0.283 0.000 1.010 18 S CA 0.761 58.738 58.200 -0.372 0.000 0.972 18 S CB -0.085 63.099 63.200 -0.025 0.000 0.774 18 S HN 0.520 nan 8.310 nan 0.000 0.501 19 R N -0.216 120.043 120.500 -0.402 0.000 2.189 19 R HA 0.146 4.486 4.340 0.000 0.000 0.218 19 R C -0.297 175.478 176.300 -0.875 0.000 1.074 19 R CA 0.873 56.569 56.100 -0.675 0.000 0.991 19 R CB -0.159 29.553 30.300 -0.981 0.000 0.883 19 R HN 0.546 nan 8.270 nan 0.000 0.457 20 F N 0.487 120.396 119.950 -0.069 0.000 2.660 20 F HA 0.291 4.818 4.527 0.000 0.000 0.352 20 F C -1.839 173.946 175.800 -0.024 0.000 1.257 20 F CA -1.907 56.088 58.000 -0.008 0.000 1.200 20 F CB 1.843 40.860 39.000 0.029 0.000 1.473 20 F HN -0.159 nan 8.300 nan 0.000 0.561 21 P HA 0.078 nan 4.420 nan 0.000 0.261 21 P C -0.361 177.105 177.300 0.278 0.000 1.268 21 P CA 0.457 63.740 63.100 0.304 0.000 0.833 21 P CB 0.555 32.446 31.700 0.319 0.000 1.231 22 N N -0.015 118.813 118.700 0.213 0.000 2.563 22 N HA 0.171 4.911 4.740 0.000 0.000 0.288 22 N C 1.294 176.896 175.510 0.153 0.000 1.246 22 N CA -0.554 52.596 53.050 0.167 0.000 0.946 22 N CB 0.712 39.281 38.487 0.136 0.000 1.213 22 N HN -0.063 nan 8.380 nan 0.000 0.578 23 Q N -0.134 119.736 119.800 0.117 0.000 2.170 23 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 23 Q C 0.020 176.078 176.000 0.098 0.000 0.976 23 Q CA 0.975 56.836 55.803 0.097 0.000 0.858 23 Q CB -0.074 28.708 28.738 0.073 0.000 0.907 23 Q HN 0.361 nan 8.270 nan 0.000 0.433 24 N N 1.045 119.810 118.700 0.107 0.000 2.401 24 N HA -0.035 4.705 4.740 0.000 0.000 0.255 24 N C -0.103 175.485 175.510 0.129 0.000 1.110 24 N CA 0.304 53.420 53.050 0.110 0.000 0.949 24 N CB 0.843 39.393 38.487 0.105 0.000 1.110 24 N HN 0.070 nan 8.380 nan 0.000 0.490 25 Q N 2.063 121.930 119.800 0.112 0.000 2.219 25 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 25 Q C 0.895 176.944 176.000 0.083 0.000 0.854 25 Q CA 0.076 55.929 55.803 0.083 0.000 0.960 25 Q CB 0.262 29.040 28.738 0.067 0.000 1.116 25 Q HN 0.619 nan 8.270 nan 0.000 0.500 26 T N 0.798 115.448 114.554 0.161 0.000 2.665 26 T HA -0.220 4.130 4.350 0.000 0.000 0.268 26 T C 1.863 176.690 174.700 0.212 0.000 1.035 26 T CA 1.745 64.011 62.100 0.278 0.000 1.151 26 T CB 0.012 69.012 68.868 0.219 0.000 0.862 26 T HN 0.181 nan 8.240 nan 0.000 0.438 27 R N 1.494 122.037 120.500 0.071 0.000 2.092 27 R HA 0.006 4.346 4.340 0.000 0.000 0.231 27 R C 2.346 178.454 176.300 -0.320 0.000 1.119 27 R CA 1.140 57.264 56.100 0.038 0.000 0.970 27 R CB -0.591 29.807 30.300 0.163 0.000 0.864 27 R HN 0.242 nan 8.270 nan 0.000 0.440 28 N N 0.124 118.334 118.700 -0.816 0.000 2.069 28 N HA -0.203 4.537 4.740 0.000 0.000 0.191 28 N C 1.826 177.221 175.510 -0.192 0.000 1.031 28 N CA 1.652 54.086 53.050 -1.025 0.000 0.852 28 N CB -0.764 37.353 38.487 -0.617 0.000 1.018 28 N HN 0.417 nan 8.380 nan 0.000 0.423 29 c N 0.681 119.324 118.600 0.071 0.000 2.436 29 c HA -0.083 4.487 4.570 0.000 0.000 0.277 29 c C 2.630 177.000 174.090 0.467 0.000 1.241 29 c CA 1.039 57.562 56.329 0.324 0.000 1.721 29 c CB -1.868 40.900 42.510 0.430 0.000 2.043 29 c HN 0.672 nan 8.230 nan 0.000 0.472 30 W N 1.111 122.557 121.300 0.243 0.000 2.317 30 W HA -0.237 4.423 4.660 0.000 0.000 0.318 30 W C 2.401 178.944 176.519 0.041 0.000 1.227 30 W CA 2.041 59.426 57.345 0.066 0.000 1.269 30 W CB -0.810 28.638 29.460 -0.019 0.000 1.155 30 W HN 0.469 nan 8.180 nan 0.000 0.484 31 Q N 1.083 120.932 119.800 0.082 0.000 2.030 31 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 31 Q C 1.938 177.917 176.000 -0.035 0.000 0.986 31 Q CA 2.318 58.102 55.803 -0.032 0.000 0.843 31 Q CB -1.064 27.776 28.738 0.170 0.000 0.904 31 Q HN 0.265 nan 8.270 nan 0.000 0.420 32 N N -1.000 117.765 118.700 0.108 0.000 2.244 32 N HA -0.167 4.573 4.740 0.000 0.000 0.183 32 N C 1.577 177.192 175.510 0.175 0.000 1.016 32 N CA 1.188 54.354 53.050 0.195 0.000 0.866 32 N CB -0.270 38.407 38.487 0.316 0.000 0.980 32 N HN 0.366 nan 8.380 nan 0.000 0.430 33 Y N 1.953 122.242 120.300 -0.018 0.000 2.163 33 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 33 Y C 2.321 178.093 175.900 -0.213 0.000 1.136 33 Y CA 1.218 59.169 58.100 -0.249 0.000 1.147 33 Y CB -0.406 37.937 38.460 -0.195 0.000 0.987 33 Y HN -0.072 nan 8.280 nan 0.000 0.509 34 L N -0.081 120.973 121.223 -0.282 0.000 1.989 34 L HA -0.273 4.067 4.340 0.000 0.000 0.211 34 L C 2.174 178.860 176.870 -0.307 0.000 1.071 34 L CA 1.720 56.324 54.840 -0.394 0.000 0.749 34 L CB -0.710 41.011 42.059 -0.564 0.000 0.890 34 L HN 0.213 nan 8.230 nan 0.000 0.431 35 D N -0.331 119.878 120.400 -0.319 0.000 2.116 35 D HA -0.251 4.389 4.640 0.000 0.000 0.193 35 D C 1.858 177.914 176.300 -0.406 0.000 0.998 35 D CA 1.378 55.086 54.000 -0.487 0.000 0.836 35 D CB -0.326 39.954 40.800 -0.866 0.000 0.951 35 D HN 0.235 nan 8.370 nan 0.000 0.449 36 F N 0.934 120.706 119.950 -0.297 0.000 2.102 36 F HA -0.183 4.344 4.527 0.000 0.000 0.298 36 F C 2.231 177.836 175.800 -0.325 0.000 1.105 36 F CA 1.673 59.582 58.000 -0.151 0.000 1.239 36 F CB -0.450 38.517 39.000 -0.054 0.000 0.991 36 F HN 0.026 nan 8.300 nan 0.000 0.474 37 H N -0.570 118.239 119.070 -0.436 0.000 2.491 37 H HA 0.047 4.603 4.556 0.000 0.000 0.290 37 H C 2.244 177.329 175.328 -0.405 0.000 1.050 37 H CA 1.300 57.047 56.048 -0.503 0.000 1.309 37 H CB -0.104 29.343 29.762 -0.526 0.000 1.392 37 H HN 0.231 nan 8.280 nan 0.000 0.554 38 R N -0.780 119.560 120.500 -0.266 0.000 2.062 38 R HA -0.064 4.276 4.340 0.000 0.000 0.226 38 R C 2.483 178.651 176.300 -0.219 0.000 1.125 38 R CA 1.178 57.154 56.100 -0.207 0.000 0.966 38 R CB -0.614 29.572 30.300 -0.190 0.000 0.861 38 R HN 0.353 nan 8.270 nan 0.000 0.433 39 c N 1.216 119.661 118.600 -0.258 0.000 2.429 39 c HA -0.087 4.483 4.570 0.000 0.000 0.277 39 c C 2.534 176.457 174.090 -0.277 0.000 1.262 39 c CA 0.981 57.192 56.329 -0.198 0.000 1.733 39 c CB -0.690 41.769 42.510 -0.085 0.000 2.010 39 c HN 0.526 nan 8.230 nan 0.000 0.483 40 E N 0.418 120.313 120.200 -0.507 0.000 2.110 40 E HA -0.285 4.065 4.350 0.000 0.000 0.193 40 E C 2.200 178.631 176.600 -0.282 0.000 0.988 40 E CA 1.492 57.587 56.400 -0.509 0.000 0.804 40 E CB -0.217 28.955 29.700 -0.880 0.000 0.745 40 E HN 0.760 nan 8.360 nan 0.000 0.458 41 K N 0.024 120.281 120.400 -0.238 0.000 2.103 41 K HA -0.039 4.281 4.320 0.000 0.000 0.204 41 K C 1.965 178.500 176.600 -0.108 0.000 1.052 41 K CA 1.026 57.227 56.287 -0.143 0.000 0.945 41 K CB -0.109 32.320 32.500 -0.118 0.000 0.722 41 K HN 0.115 nan 8.250 nan 0.000 0.443 42 A N 1.092 123.844 122.820 -0.113 0.000 1.873 42 A HA -0.119 4.201 4.320 0.000 0.000 0.215 42 A C 2.093 179.636 177.584 -0.069 0.000 1.186 42 A CA 1.427 53.416 52.037 -0.079 0.000 0.616 42 A CB -0.393 18.563 19.000 -0.073 0.000 0.823 42 A HN 0.278 nan 8.150 nan 0.000 0.442 43 M N -0.288 119.262 119.600 -0.084 0.000 2.099 43 M HA -0.077 4.403 4.480 0.000 0.000 0.262 43 M C 2.127 178.392 176.300 -0.058 0.000 1.067 43 M CA 2.000 57.261 55.300 -0.066 0.000 1.124 43 M CB -2.179 30.377 32.600 -0.074 0.000 1.353 43 M HN 0.383 nan 8.290 nan 0.000 0.410 44 T N 1.068 115.579 114.554 -0.072 0.000 2.881 44 T HA -0.002 4.348 4.350 0.000 0.000 0.270 44 T C 1.867 176.542 174.700 -0.042 0.000 1.068 44 T CA 1.332 63.399 62.100 -0.055 0.000 1.131 44 T CB -0.226 68.604 68.868 -0.062 0.000 0.871 44 T HN 0.449 nan 8.240 nan 0.000 0.479 45 A N 2.120 124.912 122.820 -0.046 0.000 1.832 45 A HA 0.040 4.360 4.320 0.000 0.000 0.214 45 A C 2.001 179.568 177.584 -0.028 0.000 1.242 45 A CA 0.631 52.647 52.037 -0.035 0.000 0.603 45 A CB -0.253 18.725 19.000 -0.038 0.000 0.902 45 A HN 0.203 nan 8.150 nan 0.000 0.455 46 K N 0.170 120.553 120.400 -0.029 0.000 2.633 46 K HA 0.037 4.357 4.320 0.000 0.000 0.193 46 K C 0.617 177.205 176.600 -0.020 0.000 1.033 46 K CA 0.726 56.999 56.287 -0.023 0.000 0.980 46 K CB -1.032 31.454 32.500 -0.023 0.000 0.800 46 K HN 0.966 nan 8.250 nan 0.000 0.493 47 G N 0.881 109.668 108.800 -0.021 0.000 2.587 47 G HA2 -0.154 3.806 3.960 0.000 0.000 0.274 47 G HA3 -0.154 3.806 3.960 0.000 0.000 0.274 47 G C 0.124 175.014 174.900 -0.017 0.000 1.046 47 G CA 0.032 45.121 45.100 -0.018 0.000 1.308 47 G HN 0.565 nan 8.290 nan 0.000 0.529 48 G N -0.383 108.405 108.800 -0.021 0.000 2.870 48 G HA2 0.694 4.654 3.960 0.000 0.000 0.299 48 G HA3 0.694 4.654 3.960 0.000 0.000 0.299 48 G C -1.611 173.277 174.900 -0.020 0.000 1.324 48 G CA 0.070 45.159 45.100 -0.019 0.000 0.808 48 G HN 0.516 nan 8.290 nan 0.000 0.535 49 D N -1.045 119.344 120.400 -0.017 0.000 2.278 49 D HA 0.441 5.081 4.640 0.000 0.000 0.245 49 D C 1.200 177.490 176.300 -0.016 0.000 1.052 49 D CA -0.514 53.478 54.000 -0.013 0.000 0.834 49 D CB 2.127 42.924 40.800 -0.005 0.000 1.194 49 D HN 0.067 nan 8.370 nan 0.000 0.481 50 V N 2.800 122.704 119.914 -0.018 0.000 3.241 50 V HA -0.155 3.965 4.120 0.000 0.000 0.269 50 V C 2.214 178.324 176.094 0.028 0.000 1.151 50 V CA 1.675 63.962 62.300 -0.023 0.000 1.158 50 V CB -0.931 30.874 31.823 -0.029 0.000 0.764 50 V HN 0.709 nan 8.190 nan 0.000 0.508 51 S N 1.042 116.759 115.700 0.028 0.000 2.442 51 S HA -0.144 4.326 4.470 0.000 0.000 0.236 51 S C 1.937 176.563 174.600 0.043 0.000 1.007 51 S CA 1.450 59.674 58.200 0.040 0.000 0.965 51 S CB -0.543 62.671 63.200 0.023 0.000 0.773 51 S HN 0.640 nan 8.310 nan 0.000 0.504 52 V N -0.639 119.293 119.914 0.031 0.000 2.667 52 V HA 0.010 4.130 4.120 0.000 0.000 0.252 52 V C 2.165 178.297 176.094 0.064 0.000 1.065 52 V CA 0.996 63.313 62.300 0.029 0.000 1.083 52 V CB -1.776 30.057 31.823 0.016 0.000 0.692 52 V HN 0.664 nan 8.190 nan 0.000 0.468 53 c N 0.612 119.271 118.600 0.099 0.000 2.576 53 c HA 0.172 4.742 4.570 0.000 0.000 0.267 53 c C 2.396 176.700 174.090 0.357 0.000 1.364 53 c CA 0.452 56.912 56.329 0.218 0.000 1.723 53 c CB -1.093 41.413 42.510 -0.006 0.000 1.778 53 c HN 0.736 nan 8.230 nan 0.000 0.572 54 E N 1.553 121.872 120.200 0.200 0.000 2.065 54 E HA -0.247 4.103 4.350 0.000 0.000 0.201 54 E C 1.980 178.604 176.600 0.040 0.000 1.016 54 E CA 1.813 58.284 56.400 0.118 0.000 0.818 54 E CB -0.492 29.239 29.700 0.052 0.000 0.749 54 E HN 0.738 nan 8.360 nan 0.000 0.453 55 W N 0.425 121.608 121.300 -0.195 0.000 2.302 55 W HA -0.326 4.334 4.660 0.000 0.000 0.320 55 W C 1.746 178.141 176.519 -0.205 0.000 1.241 55 W CA 2.120 59.288 57.345 -0.296 0.000 1.264 55 W CB -0.835 28.384 29.460 -0.401 0.000 1.154 55 W HN 0.260 nan 8.180 nan 0.000 0.483 56 Y N 0.042 120.453 120.300 0.185 0.000 2.224 56 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 56 Y C 2.905 178.842 175.900 0.060 0.000 1.146 56 Y CA 1.863 60.057 58.100 0.157 0.000 1.182 56 Y CB -0.890 37.781 38.460 0.351 0.000 0.983 56 Y HN -0.076 nan 8.280 nan 0.000 0.524 57 R N 0.393 120.929 120.500 0.060 0.000 2.075 57 R HA -0.138 4.202 4.340 0.000 0.000 0.232 57 R C 2.273 178.176 176.300 -0.662 0.000 1.126 57 R CA 1.019 56.810 56.100 -0.516 0.000 0.963 57 R CB 0.049 29.890 30.300 -0.764 0.000 0.858 57 R HN 0.135 nan 8.270 nan 0.000 0.435 58 R N 0.076 120.224 120.500 -0.587 0.000 2.073 58 R HA -0.066 4.274 4.340 0.000 0.000 0.234 58 R C 2.277 178.208 176.300 -0.614 0.000 1.134 58 R CA 1.063 56.704 56.100 -0.765 0.000 0.952 58 R CB -0.972 28.560 30.300 -1.279 0.000 0.850 58 R HN 0.161 nan 8.270 nan 0.000 0.433 59 V N 1.298 120.865 119.914 -0.578 0.000 2.295 59 V HA -0.271 3.849 4.120 0.000 0.000 0.246 59 V C 2.306 178.372 176.094 -0.048 0.000 1.049 59 V CA 2.054 64.199 62.300 -0.258 0.000 1.024 59 V CB -0.827 30.815 31.823 -0.302 0.000 0.648 59 V HN 0.350 nan 8.190 nan 0.000 0.447 60 Y N 0.890 121.179 120.300 -0.020 0.000 2.293 60 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 60 Y C 2.262 178.204 175.900 0.070 0.000 1.137 60 Y CA 1.286 59.448 58.100 0.102 0.000 1.202 60 Y CB -0.659 37.938 38.460 0.228 0.000 0.990 60 Y HN 0.057 nan 8.280 nan 0.000 0.537 61 K N 0.316 120.310 120.400 -0.676 0.000 2.097 61 K HA -0.115 4.205 4.320 0.000 0.000 0.206 61 K C 2.323 178.814 176.600 -0.181 0.000 1.049 61 K CA 1.370 57.350 56.287 -0.511 0.000 0.933 61 K CB -0.211 31.940 32.500 -0.581 0.000 0.717 61 K HN 0.366 nan 8.250 nan 0.000 0.442 62 S N 1.234 116.863 115.700 -0.117 0.000 2.355 62 S HA -0.046 4.424 4.470 0.000 0.000 0.222 62 S C 1.938 176.522 174.600 -0.027 0.000 1.031 62 S CA 1.036 59.218 58.200 -0.029 0.000 0.993 62 S CB -0.046 63.188 63.200 0.056 0.000 0.859 62 S HN 0.191 nan 8.310 nan 0.000 0.453 63 L N 0.306 121.533 121.223 0.007 0.000 2.202 63 L HA 0.125 4.465 4.340 0.000 0.000 0.205 63 L C 0.631 177.486 176.870 -0.025 0.000 1.083 63 L CA 0.010 54.855 54.840 0.008 0.000 0.790 63 L CB -0.391 41.702 42.059 0.057 0.000 0.942 63 L HN 0.249 nan 8.230 nan 0.000 0.452 64 c N 1.385 120.022 118.600 0.061 0.000 2.585 64 c HA 0.294 4.864 4.570 0.000 0.000 0.406 64 c C -1.774 172.208 174.090 -0.179 0.000 1.312 64 c CA -1.325 55.010 56.329 0.010 0.000 1.924 64 c CB -0.165 42.531 42.510 0.310 0.000 2.578 64 c HN 0.075 nan 8.230 nan 0.000 0.580 65 P HA 0.122 nan 4.420 nan 0.000 0.265 65 P C 0.864 178.000 177.300 -0.274 0.000 1.193 65 P CA 0.229 63.017 63.100 -0.522 0.000 0.765 65 P CB 0.386 31.442 31.700 -1.074 0.000 0.823 66 I N 1.539 122.012 120.570 -0.162 0.000 2.248 66 I HA -0.328 3.842 4.170 0.000 0.000 0.248 66 I C 2.125 178.211 176.117 -0.051 0.000 1.107 66 I CA 2.161 63.421 61.300 -0.068 0.000 1.373 66 I CB -0.584 37.385 38.000 -0.053 0.000 1.055 66 I HN 0.414 nan 8.210 nan 0.000 0.418 67 S N -0.324 115.338 115.700 -0.064 0.000 2.423 67 S HA -0.166 4.304 4.470 0.000 0.000 0.231 67 S C 1.626 176.221 174.600 -0.009 0.000 1.014 67 S CA 0.472 58.667 58.200 -0.008 0.000 0.965 67 S CB -0.592 62.624 63.200 0.027 0.000 0.785 67 S HN 0.448 nan 8.310 nan 0.000 0.495 68 W N 1.875 122.922 121.300 -0.422 0.000 2.408 68 W HA 0.144 4.804 4.660 0.000 0.000 0.311 68 W C 2.605 178.521 176.519 -1.005 0.000 1.190 68 W CA -0.291 56.521 57.345 -0.888 0.000 1.321 68 W CB -1.344 27.499 29.460 -1.028 0.000 1.143 68 W HN 0.137 nan 8.180 nan 0.000 0.501 69 V N 0.144 119.891 119.914 -0.279 0.000 2.332 69 V HA -0.324 3.796 4.120 0.000 0.000 0.248 69 V C 2.478 178.616 176.094 0.073 0.000 1.055 69 V CA 2.317 64.624 62.300 0.010 0.000 1.038 69 V CB -1.516 30.481 31.823 0.290 0.000 0.651 69 V HN 0.270 nan 8.190 nan 0.000 0.450 70 S N -0.487 115.229 115.700 0.028 0.000 2.368 70 S HA -0.227 4.243 4.470 0.000 0.000 0.225 70 S C 2.061 176.687 174.600 0.044 0.000 1.030 70 S CA 2.368 60.600 58.200 0.052 0.000 0.999 70 S CB -0.421 62.797 63.200 0.030 0.000 0.844 70 S HN 0.681 nan 8.310 nan 0.000 0.459 71 T N 0.933 115.470 114.554 -0.027 0.000 2.777 71 T HA -0.063 4.287 4.350 0.000 0.000 0.266 71 T C 1.334 176.129 174.700 0.158 0.000 1.040 71 T CA 1.254 63.358 62.100 0.006 0.000 1.141 71 T CB -0.370 68.437 68.868 -0.101 0.000 0.868 71 T HN 0.530 nan 8.240 nan 0.000 0.444 72 W N 2.071 123.387 121.300 0.027 0.000 2.358 72 W HA -0.007 4.653 4.660 0.000 0.000 0.303 72 W C 1.980 178.485 176.519 -0.023 0.000 1.208 72 W CA 0.265 57.625 57.345 0.025 0.000 1.274 72 W CB -1.172 28.108 29.460 -0.300 0.000 1.138 72 W HN 0.310 nan 8.180 nan 0.000 0.515 73 D N 0.079 120.619 120.400 0.234 0.000 2.097 73 D HA -0.157 4.483 4.640 0.000 0.000 0.195 73 D C 1.526 177.889 176.300 0.105 0.000 0.989 73 D CA 1.663 55.748 54.000 0.141 0.000 0.827 73 D CB -0.630 40.273 40.800 0.173 0.000 0.966 73 D HN 0.054 nan 8.370 nan 0.000 0.456 74 D N 0.232 120.702 120.400 0.117 0.000 2.149 74 D HA -0.095 4.545 4.640 0.000 0.000 0.198 74 D C 2.141 178.507 176.300 0.109 0.000 0.990 74 D CA 0.740 54.798 54.000 0.096 0.000 0.839 74 D CB -0.104 40.746 40.800 0.085 0.000 0.948 74 D HN 0.177 nan 8.370 nan 0.000 0.460 75 R N 0.029 120.627 120.500 0.163 0.000 2.090 75 R HA 0.123 4.463 4.340 0.000 0.000 0.228 75 R C 2.349 178.758 176.300 0.182 0.000 1.110 75 R CA 0.549 56.769 56.100 0.200 0.000 0.973 75 R CB 0.054 30.544 30.300 0.317 0.000 0.869 75 R HN 0.110 nan 8.270 nan 0.000 0.440 76 R N 0.219 120.781 120.500 0.103 0.000 2.096 76 R HA -0.055 4.285 4.340 0.000 0.000 0.235 76 R C 2.222 178.544 176.300 0.036 0.000 1.127 76 R CA 1.362 57.467 56.100 0.008 0.000 0.968 76 R CB -0.231 29.942 30.300 -0.211 0.000 0.861 76 R HN 0.191 nan 8.270 nan 0.000 0.440 77 A N 0.878 123.725 122.820 0.045 0.000 1.929 77 A HA -0.170 4.150 4.320 0.000 0.000 0.216 77 A C 1.955 179.570 177.584 0.051 0.000 1.176 77 A CA 1.148 53.212 52.037 0.045 0.000 0.628 77 A CB -0.282 18.748 19.000 0.049 0.000 0.816 77 A HN 0.350 nan 8.150 nan 0.000 0.444 78 E N -1.109 119.130 120.200 0.065 0.000 2.274 78 E HA 0.100 4.450 4.350 0.000 0.000 0.194 78 E C 1.158 177.795 176.600 0.061 0.000 0.996 78 E CA 0.703 57.139 56.400 0.061 0.000 0.840 78 E CB -0.178 29.563 29.700 0.068 0.000 0.772 78 E HN 0.724 nan 8.360 nan 0.000 0.491 79 G N 0.561 109.407 108.800 0.077 0.000 2.141 79 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 79 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 79 G C 0.751 175.705 174.900 0.091 0.000 0.984 79 G CA 0.716 45.862 45.100 0.076 0.000 0.660 79 G HN 0.407 nan 8.290 nan 0.000 0.525 80 T N -2.288 112.336 114.554 0.115 0.000 3.174 80 T HA 0.518 4.868 4.350 0.000 0.000 0.269 80 T C 0.527 175.316 174.700 0.149 0.000 1.017 80 T CA -0.296 61.867 62.100 0.104 0.000 0.899 80 T CB 0.148 69.063 68.868 0.079 0.000 1.077 80 T HN 0.699 nan 8.240 nan 0.000 0.552 81 F N 5.160 125.132 119.950 0.037 0.000 2.541 81 F HA 0.327 4.854 4.527 0.000 0.000 0.378 81 F C -0.877 174.942 175.800 0.031 0.000 1.068 81 F CA -2.602 55.422 58.000 0.041 0.000 1.199 81 F CB 1.191 40.204 39.000 0.023 0.000 1.091 81 F HN -0.032 nan 8.300 nan 0.000 0.555 82 P HA 0.059 nan 4.420 nan 0.000 0.225 82 P C 0.557 177.637 177.300 -0.367 0.000 1.156 82 P CA 0.465 63.364 63.100 -0.334 0.000 0.787 82 P CB 0.017 31.544 31.700 -0.287 0.000 0.802 83 G N 0.634 108.966 108.800 -0.781 0.000 2.572 83 G HA2 0.192 4.152 3.960 0.000 0.000 0.261 83 G HA3 0.192 4.152 3.960 0.000 0.000 0.261 83 G C -0.662 174.206 174.900 -0.054 0.000 1.197 83 G CA -0.469 44.433 45.100 -0.331 0.000 0.870 83 G HN 0.032 nan 8.290 nan 0.000 0.548 84 K N 0.500 120.896 120.400 -0.008 0.000 2.262 84 K HA 0.459 4.779 4.320 0.000 0.000 0.282 84 K C -0.187 176.420 176.600 0.011 0.000 1.066 84 K CA -0.022 56.273 56.287 0.014 0.000 0.901 84 K CB 0.504 32.999 32.500 -0.009 0.000 1.089 84 K HN 0.326 nan 8.250 nan 0.000 0.476 85 I N 0.000 120.591 120.570 0.036 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.289 61.300 -0.017 0.000 1.566 85 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494