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_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 S N -1.338 114.344 115.700 -0.030 0.000 2.847 2 S HA 0.539 5.009 4.470 0.000 0.000 0.254 2 S C 0.868 175.449 174.600 -0.033 0.000 1.039 2 S CA 1.593 59.766 58.200 -0.045 0.000 1.113 2 S CB -0.512 62.646 63.200 -0.071 0.000 1.092 2 S HN 2.642 nan 8.310 nan 0.000 0.620 3 A N 1.188 123.993 122.820 -0.025 0.000 3.666 3 A HA 0.096 4.416 4.320 0.000 0.000 0.290 3 A C 0.988 178.553 177.584 -0.033 0.000 2.152 3 A CA 0.855 52.875 52.037 -0.028 0.000 0.885 3 A CB -1.912 17.068 19.000 -0.034 0.000 1.306 3 A HN 1.940 nan 8.150 nan 0.000 0.547 4 A N -2.257 120.538 122.820 -0.040 0.000 2.395 4 A HA 0.378 4.698 4.320 0.000 0.000 0.221 4 A C 0.439 177.994 177.584 -0.049 0.000 2.886 4 A CA 1.068 53.081 52.037 -0.039 0.000 1.593 4 A CB -0.748 18.232 19.000 -0.033 0.000 0.171 4 A HN 0.863 nan 8.150 nan 0.000 0.569 5 K N -1.318 119.045 120.400 -0.062 0.000 3.169 5 K HA 0.764 5.084 4.320 0.000 0.000 0.251 5 K C 1.276 177.838 176.600 -0.064 0.000 0.992 5 K CA -0.070 56.167 56.287 -0.084 0.000 1.643 5 K CB 0.435 32.853 32.500 -0.137 0.000 2.979 5 K HN 0.546 nan 8.250 nan 0.000 0.905 6 G N -0.291 108.470 108.800 -0.066 0.000 4.315 6 G HA2 -0.121 3.839 3.960 0.000 0.000 0.190 6 G HA3 -0.121 3.839 3.960 0.000 0.000 0.190 6 G C 0.436 175.345 174.900 0.014 0.000 1.222 6 G CA 0.763 45.847 45.100 -0.026 0.000 1.019 6 G HN 0.599 nan 8.290 nan 0.000 0.362 7 D N 0.563 120.945 120.400 -0.030 0.000 2.210 7 D HA -0.418 4.222 4.640 0.000 0.000 0.613 7 D C 1.380 177.711 176.300 0.052 0.000 0.583 7 D CA 3.286 57.270 54.000 -0.025 0.000 1.621 7 D CB -0.809 39.922 40.800 -0.116 0.000 0.176 7 D HN 0.642 nan 8.370 nan 0.000 0.189 8 H N -2.454 116.569 119.070 -0.079 0.000 3.486 8 H HA -0.216 4.340 4.556 0.000 0.000 0.251 8 H C 1.367 176.682 175.328 -0.021 0.000 1.043 8 H CA 1.503 57.523 56.048 -0.046 0.000 1.205 8 H CB -1.369 28.369 29.762 -0.040 0.000 1.257 8 H HN 0.356 nan 8.280 nan 0.000 0.318 9 G N -0.696 108.143 108.800 0.065 0.000 2.598 9 G HA2 0.361 4.321 3.960 0.000 0.000 0.215 9 G HA3 0.361 4.321 3.960 0.000 0.000 0.215 9 G C 0.783 175.701 174.900 0.030 0.000 1.131 9 G CA 0.807 45.935 45.100 0.046 0.000 0.785 9 G HN 0.817 nan 8.290 nan 0.000 0.539 13 A N -0.332 122.599 122.820 0.185 0.000 1.908 13 A HA -0.032 4.288 4.320 0.000 0.000 0.218 13 A C 2.233 179.918 177.584 0.168 0.000 1.181 13 A CA 2.341 54.485 52.037 0.178 0.000 0.627 13 A CB -0.500 18.561 19.000 0.101 0.000 0.818 13 A HN 0.612 nan 8.150 nan 0.000 0.445 14 R N -1.046 119.527 120.500 0.121 0.000 2.096 14 R HA -0.113 4.227 4.340 0.000 0.000 0.235 14 R C 2.130 178.511 176.300 0.134 0.000 1.127 14 R CA 1.900 58.064 56.100 0.108 0.000 0.968 14 R CB -0.449 29.896 30.300 0.076 0.000 0.861 14 R HN 0.528 nan 8.270 nan 0.000 0.440 15 T N -0.630 113.972 114.554 0.080 0.000 2.777 15 T HA -0.144 4.206 4.350 0.000 0.000 0.266 15 T C 1.091 175.693 174.700 -0.162 0.000 1.040 15 T CA 1.446 63.516 62.100 -0.049 0.000 1.141 15 T CB -0.242 68.484 68.868 -0.236 0.000 0.868 15 T HN 0.447 nan 8.240 nan 0.000 0.444 16 W N 1.567 122.878 121.300 0.018 0.000 2.467 16 W HA 0.120 4.780 4.660 -0.000 0.000 0.275 16 W C 2.655 179.153 176.519 -0.034 0.000 1.239 16 W CA 0.133 57.464 57.345 -0.023 0.000 1.266 16 W CB -0.101 29.333 29.460 -0.044 0.000 1.112 16 W HN 0.075 nan 8.180 nan 0.000 0.576 17 R N 0.264 120.867 120.500 0.171 0.000 2.073 17 R HA -0.148 4.192 4.340 0.000 0.000 0.229 17 R C 2.137 178.509 176.300 0.120 0.000 1.120 17 R CA 1.298 57.427 56.100 0.048 0.000 0.967 17 R CB -0.997 29.368 30.300 0.107 0.000 0.862 17 R HN 0.263 nan 8.270 nan 0.000 0.436 18 F N 1.231 121.185 119.950 0.006 0.000 2.126 18 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 18 F C 1.950 177.738 175.800 -0.020 0.000 1.096 18 F CA 0.950 58.961 58.000 0.019 0.000 1.255 18 F CB 0.044 39.024 39.000 -0.033 0.000 0.997 18 F HN 0.048 nan 8.300 nan 0.000 0.479 19 L N -0.382 120.877 121.223 0.059 0.000 2.093 19 L HA -0.214 4.126 4.340 0.000 0.000 0.208 19 L C 2.312 179.189 176.870 0.013 0.000 1.085 19 L CA 1.505 56.303 54.840 -0.070 0.000 0.755 19 L CB -0.928 41.005 42.059 -0.209 0.000 0.904 19 L HN 0.129 nan 8.230 nan 0.000 0.435 20 T N -0.366 114.175 114.554 -0.022 0.000 2.674 20 T HA -0.164 4.186 4.350 0.000 0.000 0.265 20 T C 1.571 176.213 174.700 -0.097 0.000 1.039 20 T CA 1.619 63.626 62.100 -0.155 0.000 1.150 20 T CB -0.324 68.275 68.868 -0.448 0.000 0.864 20 T HN 0.210 nan 8.240 nan 0.000 0.427 21 F N 0.475 120.494 119.950 0.114 0.000 2.473 21 F HA 0.252 4.779 4.527 0.000 0.000 0.294 21 F C 2.578 178.442 175.800 0.107 0.000 1.103 21 F CA 0.085 58.141 58.000 0.094 0.000 1.442 21 F CB 0.032 39.077 39.000 0.076 0.000 1.097 21 F HN 0.233 nan 8.300 nan 0.000 0.547 22 G N -0.724 108.272 108.800 0.326 0.000 2.796 22 G HA2 0.067 4.027 3.960 0.000 0.000 0.210 22 G HA3 0.067 4.027 3.960 0.000 0.000 0.210 22 G C 1.057 176.030 174.900 0.122 0.000 1.146 22 G CA 0.432 45.686 45.100 0.256 0.000 0.779 22 G HN 0.259 nan 8.290 nan 0.000 0.535 23 L N -0.720 120.549 121.223 0.078 0.000 2.691 23 L HA 0.629 4.969 4.340 0.000 0.000 0.185 23 L C 2.646 179.537 176.870 0.035 0.000 1.081 23 L CA 1.383 56.239 54.840 0.026 0.000 0.865 23 L CB -0.585 41.456 42.059 -0.029 0.000 1.370 23 L HN 0.013 nan 8.230 nan 0.000 0.488 24 A N 0.589 123.430 122.820 0.036 0.000 1.845 24 A HA -0.127 4.193 4.320 0.000 0.000 0.215 24 A C 2.158 179.770 177.584 0.047 0.000 1.195 24 A CA 2.306 54.363 52.037 0.034 0.000 0.616 24 A CB -1.145 17.871 19.000 0.026 0.000 0.832 24 A HN 0.463 nan 8.150 nan 0.000 0.443 25 L N -0.680 120.590 121.223 0.078 0.000 2.083 25 L HA -0.116 4.224 4.340 0.000 0.000 0.209 25 L C -0.484 176.436 176.870 0.083 0.000 1.083 25 L CA 1.343 56.244 54.840 0.101 0.000 0.752 25 L CB -1.457 40.712 42.059 0.184 0.000 0.899 25 L HN 0.253 nan 8.230 nan 0.000 0.433 26 P HA -0.100 nan 4.420 nan 0.000 0.217 26 P C 1.778 179.098 177.300 0.033 0.000 1.150 26 P CA 1.222 64.358 63.100 0.060 0.000 0.832 26 P CB 0.140 31.877 31.700 0.063 0.000 0.787 27 S N -0.856 114.860 115.700 0.026 0.000 2.368 27 S HA -0.103 4.367 4.470 0.000 0.000 0.225 27 S C 1.959 176.556 174.600 -0.005 0.000 1.030 27 S CA 1.146 59.349 58.200 0.005 0.000 0.999 27 S CB -1.128 62.074 63.200 0.002 0.000 0.844 27 S HN -0.035 nan 8.310 nan 0.000 0.459 28 V N 1.889 121.807 119.914 0.007 0.000 2.427 28 V HA -0.155 3.965 4.120 0.000 0.000 0.248 28 V C 2.585 178.678 176.094 -0.001 0.000 1.051 28 V CA 1.585 63.885 62.300 -0.001 0.000 1.048 28 V CB -1.131 30.703 31.823 0.018 0.000 0.666 28 V HN 0.530 nan 8.190 nan 0.000 0.456 29 A N -0.401 122.430 122.820 0.019 0.000 1.930 29 A HA -0.117 4.203 4.320 0.000 0.000 0.217 29 A C 2.226 179.812 177.584 0.002 0.000 1.175 29 A CA 1.569 53.621 52.037 0.024 0.000 0.627 29 A CB -0.433 18.590 19.000 0.038 0.000 0.815 29 A HN 0.488 nan 8.150 nan 0.000 0.443 30 L N -0.964 120.253 121.223 -0.010 0.000 2.027 30 L HA -0.222 4.118 4.340 0.000 0.000 0.206 30 L C 2.662 179.491 176.870 -0.069 0.000 1.074 30 L CA 1.307 56.130 54.840 -0.029 0.000 0.745 30 L CB -0.559 41.485 42.059 -0.025 0.000 0.898 30 L HN 0.468 nan 8.230 nan 0.000 0.433 31 C N -0.813 118.437 119.300 -0.083 0.000 2.419 31 C HA -0.137 4.323 4.460 0.000 0.000 0.281 31 C C 2.853 177.721 174.990 -0.203 0.000 1.336 31 C CA 1.236 60.171 59.018 -0.138 0.000 1.770 31 C CB -0.908 26.760 27.740 -0.121 0.000 1.929 31 C HN 0.530 nan 8.230 nan 0.000 0.509 32 T N 0.978 115.441 114.554 -0.151 0.000 2.904 32 T HA -0.082 4.268 4.350 0.000 0.000 0.267 32 T C 1.817 176.445 174.700 -0.119 0.000 1.059 32 T CA 0.757 62.748 62.100 -0.182 0.000 1.137 32 T CB -0.205 68.660 68.868 -0.005 0.000 0.879 32 T HN 0.426 nan 8.240 nan 0.000 0.467 33 L N 2.095 123.287 121.223 -0.052 0.000 1.988 33 L HA -0.066 4.274 4.340 0.000 0.000 0.207 33 L C 2.208 179.034 176.870 -0.073 0.000 1.071 33 L CA 1.841 56.677 54.840 -0.007 0.000 0.744 33 L CB -1.187 40.869 42.059 -0.005 0.000 0.893 33 L HN 0.310 nan 8.230 nan 0.000 0.433 34 N N -0.533 118.067 118.700 -0.167 0.000 2.036 34 N HA -0.214 4.526 4.740 0.000 0.000 0.195 34 N C 1.693 176.963 175.510 -0.400 0.000 1.037 34 N CA 2.110 54.964 53.050 -0.327 0.000 0.855 34 N CB 0.128 38.418 38.487 -0.328 0.000 1.033 34 N HN 0.362 nan 8.380 nan 0.000 0.423 35 S N -0.239 115.232 115.700 -0.382 0.000 2.356 35 S HA -0.090 4.380 4.470 0.000 0.000 0.223 35 S C 0.523 174.962 174.600 -0.268 0.000 1.032 35 S CA 0.895 58.814 58.200 -0.467 0.000 1.005 35 S CB -0.349 62.369 63.200 -0.803 0.000 0.867 35 S HN 0.482 nan 8.310 nan 0.000 0.449 36 W N 1.291 122.574 121.300 -0.030 0.000 2.136 36 W HA 0.488 5.148 4.660 0.000 0.000 0.436 36 W C 0.622 177.146 176.519 0.009 0.000 0.624 36 W CA -0.561 56.781 57.345 -0.006 0.000 2.276 36 W CB 0.092 29.548 29.460 -0.008 0.000 1.277 36 W HN 0.217 nan 8.180 nan 0.000 0.595 37 L N -1.424 119.937 121.223 0.230 0.000 1.998 37 L HA 0.100 4.440 4.340 0.000 0.000 0.194 37 L C 1.472 178.534 176.870 0.320 0.000 1.198 37 L CA 0.714 55.687 54.840 0.223 0.000 1.134 37 L CB -0.169 41.995 42.059 0.175 0.000 2.366 37 L HN -0.060 nan 8.230 nan 0.000 0.504 38 H N -0.064 119.036 119.070 0.050 0.000 2.543 38 H HA 0.308 4.864 4.556 0.000 0.000 0.269 38 H C 1.680 177.043 175.328 0.059 0.000 1.005 38 H CA 0.381 56.451 56.048 0.036 0.000 1.146 38 H CB -0.557 29.208 29.762 0.005 0.000 1.353 38 H HN 0.413 nan 8.280 nan 0.000 0.595 39 S N -0.246 115.590 115.700 0.228 0.000 2.110 39 S HA 0.183 4.653 4.470 0.000 0.000 0.152 39 S C 1.053 175.738 174.600 0.141 0.000 1.404 39 S CA -0.011 58.319 58.200 0.217 0.000 2.390 39 S CB -0.805 62.600 63.200 0.342 0.000 0.276 39 S HN 0.594 nan 8.310 nan 0.000 0.349 40 G N 1.304 110.151 108.800 0.079 0.000 3.276 40 G HA2 -0.105 3.855 3.960 0.000 0.000 0.679 40 G HA3 -0.105 3.855 3.960 0.000 0.000 0.679 40 G C -0.651 174.302 174.900 0.089 0.000 0.911 40 G CA -0.205 44.897 45.100 0.003 0.000 0.797 40 G HN 0.888 nan 8.290 nan 0.000 0.503 41 H N 1.828 120.926 119.070 0.046 0.000 3.145 41 H HA 0.250 4.806 4.556 -0.000 0.000 0.288 41 H C 1.450 176.794 175.328 0.027 0.000 0.969 41 H CA 0.431 56.501 56.048 0.036 0.000 1.444 41 H CB 0.411 30.186 29.762 0.021 0.000 1.500 41 H HN 0.719 nan 8.280 nan 0.000 0.552 42 R N 1.894 122.487 120.500 0.155 0.000 2.438 42 R HA 0.162 4.502 4.340 0.000 0.000 0.287 42 R C 0.282 176.618 176.300 0.060 0.000 1.077 42 R CA -0.535 55.617 56.100 0.088 0.000 1.034 42 R CB 0.481 30.824 30.300 0.072 0.000 0.993 42 R HN 0.426 nan 8.270 nan 0.000 0.459 43 E N 3.849 124.074 120.200 0.042 0.000 2.491 43 E HA -0.083 4.267 4.350 0.000 0.000 0.250 43 E C -0.098 176.509 176.600 0.011 0.000 1.061 43 E CA 0.122 56.532 56.400 0.017 0.000 0.942 43 E CB 0.337 30.046 29.700 0.014 0.000 0.957 43 E HN 0.547 nan 8.360 nan 0.000 0.480 44 R N 4.875 125.362 120.500 -0.023 0.000 2.538 44 R HA 0.132 4.472 4.340 0.000 0.000 0.282 44 R C -1.963 174.355 176.300 0.030 0.000 1.009 44 R CA -0.972 55.123 56.100 -0.008 0.000 1.063 44 R CB -0.309 29.912 30.300 -0.132 0.000 0.945 44 R HN 0.137 nan 8.270 nan 0.000 0.414 45 P HA 0.061 nan 4.420 nan 0.000 0.272 45 P C -0.518 176.912 177.300 0.217 0.000 1.230 45 P CA -0.381 62.805 63.100 0.142 0.000 0.788 45 P CB 0.697 32.486 31.700 0.148 0.000 0.949 46 A N 2.380 125.300 122.820 0.168 0.000 2.531 46 A HA 0.135 4.455 4.320 0.000 0.000 0.236 46 A C -0.054 177.702 177.584 0.287 0.000 1.062 46 A CA -0.240 51.920 52.037 0.205 0.000 0.760 46 A CB -0.647 18.422 19.000 0.115 0.000 0.995 46 A HN 0.587 nan 8.150 nan 0.000 0.501 47 F N 2.321 122.396 119.950 0.210 0.000 2.412 47 F HA 0.598 5.125 4.527 0.000 0.000 0.348 47 F C -0.194 175.585 175.800 -0.035 0.000 1.102 47 F CA -0.268 57.777 58.000 0.076 0.000 1.196 47 F CB 0.427 39.436 39.000 0.016 0.000 1.144 47 F HN 0.394 nan 8.300 nan 0.000 0.541 48 I N 7.644 127.640 120.570 -0.958 0.000 2.478 48 I HA 0.254 4.424 4.170 0.000 0.000 0.287 48 I C -2.249 173.026 176.117 -1.403 0.000 1.042 48 I CA -2.044 58.670 61.300 -0.975 0.000 1.067 48 I CB 2.083 39.579 38.000 -0.840 0.000 1.233 48 I HN 0.448 nan 8.210 nan 0.000 0.431 49 P HA 0.057 nan 4.420 nan 0.000 0.232 49 P C -0.803 176.134 177.300 -0.606 0.000 1.738 49 P CA -0.057 62.593 63.100 -0.750 0.000 0.948 49 P CB -0.659 30.853 31.700 -0.314 0.000 1.943 50 Y N 0.556 120.571 120.300 -0.475 0.000 2.712 50 Y HA -0.072 4.478 4.550 0.000 0.000 0.333 50 Y C 2.216 177.893 175.900 -0.373 0.000 1.225 50 Y CA 0.587 58.486 58.100 -0.334 0.000 1.499 50 Y CB 0.135 38.394 38.460 -0.336 0.000 1.288 50 Y HN 0.350 nan 8.280 nan 0.000 0.575 51 H N 1.897 121.078 119.070 0.185 0.000 2.529 51 H HA -0.080 4.476 4.556 0.000 0.000 0.277 51 H C 1.492 176.894 175.328 0.123 0.000 0.999 51 H CA 1.382 57.502 56.048 0.119 0.000 1.256 51 H CB 0.175 30.006 29.762 0.116 0.000 1.402 51 H HN 0.775 nan 8.280 nan 0.000 0.566 52 H N -0.901 118.252 119.070 0.138 0.000 2.539 52 H HA 0.252 4.808 4.556 0.000 0.000 0.269 52 H C 0.462 175.820 175.328 0.049 0.000 0.980 52 H CA -0.042 56.049 56.048 0.071 0.000 1.152 52 H CB 0.067 29.843 29.762 0.024 0.000 1.407 52 H HN 0.142 nan 8.280 nan 0.000 0.564 53 L N -0.012 121.055 121.223 -0.261 0.000 2.256 53 L HA 0.416 4.756 4.340 0.000 0.000 0.261 53 L C 0.399 177.241 176.870 -0.046 0.000 1.022 53 L CA -1.597 53.138 54.840 -0.175 0.000 0.828 53 L CB 1.308 43.209 42.059 -0.264 0.000 1.374 53 L HN -0.098 nan 8.230 nan 0.000 0.436 54 R N 0.635 121.143 120.500 0.013 0.000 3.405 54 R HA -0.142 4.198 4.340 0.000 0.000 0.258 54 R C -0.521 175.808 176.300 0.048 0.000 1.030 54 R CA 0.291 56.425 56.100 0.058 0.000 0.691 54 R CB -1.949 28.389 30.300 0.063 0.000 1.093 54 R HN 0.295 nan 8.270 nan 0.000 0.448 55 I N 1.000 121.600 120.570 0.050 0.000 2.710 55 I HA -0.045 4.125 4.170 0.000 0.000 0.286 55 I C 0.832 176.936 176.117 -0.023 0.000 1.181 55 I CA 0.788 62.104 61.300 0.027 0.000 1.430 55 I CB 0.392 38.414 38.000 0.037 0.000 1.367 55 I HN 0.164 nan 8.210 nan 0.000 0.577 56 R N 4.614 125.078 120.500 -0.060 0.000 2.680 56 R HA 0.191 4.531 4.340 0.000 0.000 0.278 56 R C 0.592 176.818 176.300 -0.124 0.000 1.582 56 R CA -0.204 55.808 56.100 -0.146 0.000 1.177 56 R CB 1.066 31.294 30.300 -0.120 0.000 1.232 56 R HN 0.743 nan 8.270 nan 0.000 0.528 57 T N -2.231 112.237 114.554 -0.143 0.000 3.014 57 T HA 0.210 4.560 4.350 0.000 0.000 0.250 57 T C 0.592 175.214 174.700 -0.129 0.000 1.060 57 T CA 0.178 62.217 62.100 -0.102 0.000 1.040 57 T CB 0.925 69.751 68.868 -0.070 0.000 0.971 57 T HN 0.306 nan 8.240 nan 0.000 0.497 58 K N 1.671 121.948 120.400 -0.205 0.000 2.569 58 K HA 0.438 4.758 4.320 0.000 0.000 0.259 58 K C -3.154 173.237 176.600 -0.348 0.000 0.932 58 K CA -1.583 54.577 56.287 -0.212 0.000 0.833 58 K CB 1.866 34.267 32.500 -0.166 0.000 1.340 58 K HN -0.110 nan 8.250 nan 0.000 0.429 59 P HA 0.095 nan 4.420 nan 0.000 0.271 59 P C -0.584 176.455 177.300 -0.436 0.000 1.218 59 P CA -0.001 62.884 63.100 -0.359 0.000 0.780 59 P CB 0.262 31.845 31.700 -0.196 0.000 0.901 60 F N 0.250 119.943 119.950 -0.428 0.000 2.553 60 F HA -0.029 4.498 4.527 -0.000 0.000 0.356 60 F C 1.866 177.243 175.800 -0.704 0.000 1.142 60 F CA 0.318 57.818 58.000 -0.833 0.000 1.322 60 F CB 0.056 38.151 39.000 -1.509 0.000 1.126 60 F HN 0.242 nan 8.300 nan 0.000 0.599 61 S N 1.740 117.230 115.700 -0.350 0.000 2.851 61 S HA 0.028 4.498 4.470 0.000 0.000 0.227 61 S C -0.849 173.872 174.600 0.201 0.000 0.958 61 S CA -0.184 58.017 58.200 0.002 0.000 0.990 61 S CB -0.954 62.350 63.200 0.173 0.000 0.790 61 S HN 0.578 nan 8.310 nan 0.000 0.509 62 W N -1.923 119.467 121.300 0.151 0.000 3.042 62 W HA 0.701 5.361 4.660 -0.000 0.000 0.342 62 W C 0.470 177.016 176.519 0.045 0.000 1.240 62 W CA -0.594 56.796 57.345 0.076 0.000 1.166 62 W CB -0.099 29.395 29.460 0.057 0.000 1.469 62 W HN 0.150 nan 8.180 nan 0.000 0.579 63 G N 1.908 110.855 108.800 0.246 0.000 2.634 63 G HA2 -0.411 3.549 3.960 0.000 0.000 0.309 63 G HA3 -0.411 3.549 3.960 0.000 0.000 0.309 63 G C 0.438 175.351 174.900 0.023 0.000 1.265 63 G CA 1.539 46.699 45.100 0.099 0.000 0.998 63 G HN 1.356 nan 8.290 nan 0.000 0.551 64 D N 1.155 121.559 120.400 0.006 0.000 2.342 64 D HA 0.386 5.026 4.640 0.000 0.000 0.221 64 D C 1.757 178.066 176.300 0.016 0.000 1.101 64 D CA 1.023 55.032 54.000 0.014 0.000 0.837 64 D CB -0.354 40.461 40.800 0.026 0.000 0.938 64 D HN 2.151 nan 8.370 nan 0.000 0.508 65 G N 0.962 109.749 108.800 -0.021 0.000 2.189 65 G HA2 -0.400 3.560 3.960 0.000 0.000 0.267 65 G HA3 -0.400 3.560 3.960 0.000 0.000 0.267 65 G C 0.941 175.866 174.900 0.041 0.000 0.975 65 G CA 0.502 45.562 45.100 -0.067 0.000 0.644 65 G HN 0.526 nan 8.290 nan 0.000 0.537 66 N N -0.423 118.365 118.700 0.147 0.000 2.171 66 N HA 0.193 4.933 4.740 0.000 0.000 0.212 66 N C 0.107 175.679 175.510 0.103 0.000 1.184 66 N CA 0.030 53.161 53.050 0.134 0.000 0.888 66 N CB 0.386 38.888 38.487 0.025 0.000 1.038 66 N HN 0.520 nan 8.380 nan 0.000 0.517 67 H N -0.555 118.551 119.070 0.061 0.000 2.459 67 H HA 0.303 4.859 4.556 0.000 0.000 0.332 67 H C 0.227 175.522 175.328 -0.055 0.000 1.094 67 H CA -0.637 55.370 56.048 -0.068 0.000 1.224 67 H CB 1.250 30.902 29.762 -0.183 0.000 1.449 67 H HN 0.031 nan 8.280 nan 0.000 0.484 68 T N -0.511 114.055 114.554 0.020 0.000 2.802 68 T HA -0.040 4.310 4.350 0.000 0.000 0.305 68 T C 1.421 176.207 174.700 0.142 0.000 1.053 68 T CA -0.431 61.593 62.100 -0.127 0.000 1.058 68 T CB 0.464 69.372 68.868 0.067 0.000 0.988 68 T HN 0.522 nan 8.240 nan 0.000 0.539 69 F N 0.598 120.494 119.950 -0.089 0.000 2.091 69 F HA 0.024 4.551 4.527 0.000 0.000 0.299 69 F C 1.196 176.649 175.800 -0.578 0.000 1.103 69 F CA 1.403 59.043 58.000 -0.601 0.000 1.228 69 F CB -0.115 38.365 39.000 -0.865 0.000 0.984 69 F HN 0.565 nan 8.300 nan 0.000 0.477 70 F N -0.982 118.997 119.950 0.049 0.000 2.963 70 F HA 0.182 4.709 4.527 -0.000 0.000 0.321 70 F C 0.084 175.912 175.800 0.047 0.000 1.234 70 F CA -0.663 57.345 58.000 0.013 0.000 1.296 70 F CB -0.943 38.095 39.000 0.064 0.000 0.981 70 F HN -0.171 nan 8.300 nan 0.000 0.507 71 H N 1.636 120.759 119.070 0.088 0.000 3.034 71 H HA 0.019 4.575 4.556 -0.000 0.000 0.324 71 H C 0.054 175.444 175.328 0.104 0.000 1.015 71 H CA 0.518 56.633 56.048 0.111 0.000 1.429 71 H CB 0.401 30.253 29.762 0.151 0.000 1.429 71 H HN 0.182 nan 8.280 nan 0.000 0.585 72 N N 6.041 124.478 118.700 -0.439 0.000 2.518 72 N HA 0.203 4.943 4.740 0.000 0.000 0.254 72 N C -2.212 173.038 175.510 -0.434 0.000 0.979 72 N CA -2.470 50.416 53.050 -0.275 0.000 0.930 72 N CB 1.617 40.029 38.487 -0.125 0.000 1.152 72 N HN 0.397 nan 8.380 nan 0.000 0.505 73 P HA -0.148 nan 4.420 nan 0.000 0.216 73 P C 1.349 178.668 177.300 0.031 0.000 1.153 73 P CA 0.963 64.067 63.100 0.008 0.000 0.858 73 P CB 0.377 32.144 31.700 0.112 0.000 0.789 74 R N 0.125 120.610 120.500 -0.025 0.000 2.096 74 R HA -0.092 4.248 4.340 0.000 0.000 0.235 74 R C 1.592 177.891 176.300 -0.002 0.000 1.127 74 R CA 2.073 58.146 56.100 -0.044 0.000 0.968 74 R CB -0.593 29.642 30.300 -0.108 0.000 0.861 74 R HN 0.229 nan 8.270 nan 0.000 0.440 75 V N -3.877 116.054 119.914 0.028 0.000 3.502 75 V HA 0.299 4.419 4.120 0.000 0.000 0.288 75 V C -0.336 175.870 176.094 0.185 0.000 1.461 75 V CA -0.285 62.099 62.300 0.139 0.000 1.029 75 V CB 0.107 31.956 31.823 0.044 0.000 0.843 75 V HN 0.042 nan 8.190 nan 0.000 0.438 76 N N 3.844 122.561 118.700 0.028 0.000 2.501 76 N HA 0.503 5.243 4.740 0.000 0.000 0.245 76 N C -2.935 172.566 175.510 -0.016 0.000 0.974 76 N CA -1.340 51.693 53.050 -0.029 0.000 0.941 76 N CB 1.923 40.331 38.487 -0.131 0.000 1.122 76 N HN 0.347 nan 8.380 nan 0.000 0.507 77 P HA 0.137 nan 4.420 nan 0.000 0.277 77 P C -0.313 176.886 177.300 -0.169 0.000 1.240 77 P CA -0.301 62.540 63.100 -0.431 0.000 0.798 77 P CB 1.480 32.630 31.700 -0.916 0.000 0.979 78 L N 3.018 124.105 121.223 -0.227 0.000 2.479 78 L HA 0.208 4.548 4.340 0.000 0.000 0.249 78 L C -1.085 175.700 176.870 -0.142 0.000 1.178 78 L CA -1.963 52.767 54.840 -0.182 0.000 0.811 78 L CB -0.092 41.821 42.059 -0.245 0.000 1.187 78 L HN 0.207 nan 8.230 nan 0.000 0.480 79 P HA -0.129 nan 4.420 nan 0.000 0.221 79 P C 1.011 178.340 177.300 0.049 0.000 1.145 79 P CA 1.148 64.268 63.100 0.034 0.000 0.795 79 P CB 0.045 31.750 31.700 0.008 0.000 0.775 80 T N -5.450 109.031 114.554 -0.121 0.000 3.086 80 T HA 0.510 4.860 4.350 0.000 0.000 0.250 80 T C 0.851 175.247 174.700 -0.506 0.000 1.074 80 T CA 0.131 62.132 62.100 -0.165 0.000 0.988 80 T CB -0.091 68.712 68.868 -0.109 0.000 0.988 80 T HN 0.253 nan 8.240 nan 0.000 0.530 81 G N 0.311 108.493 108.800 -1.031 0.000 2.371 81 G HA2 0.115 4.075 3.960 0.000 0.000 0.663 81 G HA3 0.115 4.075 3.960 0.000 0.000 0.663 81 G C -1.169 173.273 174.900 -0.764 0.000 1.311 81 G CA -1.214 42.944 45.100 -1.570 0.000 0.985 81 G HN 0.232 nan 8.290 nan 0.000 0.566 82 Y N 1.292 121.319 120.300 -0.456 0.000 2.550 82 Y HA 0.339 4.889 4.550 0.000 0.000 0.343 82 Y C 1.667 177.500 175.900 -0.113 0.000 1.245 82 Y CA 0.729 58.722 58.100 -0.178 0.000 1.462 82 Y CB 0.435 38.839 38.460 -0.092 0.000 1.340 82 Y HN 0.524 nan 8.280 nan 0.000 0.604 83 E N 1.510 121.805 120.200 0.158 0.000 2.314 83 E HA 0.173 4.523 4.350 0.000 0.000 0.262 83 E C -0.337 176.317 176.600 0.089 0.000 1.093 83 E CA -1.001 55.464 56.400 0.108 0.000 0.908 83 E CB 0.754 30.553 29.700 0.164 0.000 1.091 83 E HN 0.393 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.436 120.400 0.060 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.039 0.000 0.838 84 K CB 0.000 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543