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 1n9s_1_G DATA FIRST_RESID 17 DATA SEQUENCE PFLKGLVNHR VGVKLKFNST EYRGTLVSTD NYFNLQLNEA EEFVAGVSHG DATA SEQUENCE TLGEIFIRSN NVLYIRELPN 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 17 P HA 0.000 nan 4.420 nan 0.000 0.000 17 P C 0.000 177.318 177.300 0.030 0.000 0.000 17 P CA 0.000 63.129 63.100 0.048 0.000 0.000 17 P CB 0.000 31.702 31.700 0.004 0.000 0.000 18 F N 1.581 121.515 119.950 -0.027 0.000 1.993 18 F HA -0.196 4.331 4.527 0.000 0.000 0.297 18 F C 1.947 177.704 175.800 -0.072 0.000 1.177 18 F CA 1.738 59.716 58.000 -0.038 0.000 1.182 18 F CB -0.139 38.847 39.000 -0.023 0.000 0.958 18 F HN 0.142 nan 8.300 nan 0.000 0.496 19 L N 0.074 121.374 121.223 0.129 0.000 2.291 19 L HA -0.163 4.177 4.340 0.000 0.000 0.214 19 L C 2.230 179.036 176.870 -0.107 0.000 1.120 19 L CA 0.905 55.709 54.840 -0.060 0.000 0.799 19 L CB -0.426 41.557 42.059 -0.126 0.000 0.925 19 L HN 0.192 nan 8.230 nan 0.000 0.446 20 K N -0.374 119.988 120.400 -0.063 0.000 2.283 20 K HA -0.072 4.248 4.320 0.000 0.000 0.202 20 K C 2.000 178.566 176.600 -0.058 0.000 1.048 20 K CA 1.045 57.306 56.287 -0.044 0.000 0.948 20 K CB -0.416 32.075 32.500 -0.015 0.000 0.742 20 K HN 0.373 nan 8.250 nan 0.000 0.458 21 G N 1.931 110.660 108.800 -0.118 0.000 2.507 21 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 21 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 21 G C 1.388 176.193 174.900 -0.159 0.000 1.119 21 G CA 0.636 45.647 45.100 -0.148 0.000 0.751 21 G HN 0.195 nan 8.290 nan 0.000 0.574 22 L N 0.651 121.790 121.223 -0.141 0.000 2.591 22 L HA 0.185 4.525 4.340 0.000 0.000 0.228 22 L C 0.864 177.816 176.870 0.137 0.000 1.133 22 L CA -0.596 54.180 54.840 -0.107 0.000 0.880 22 L CB 0.190 42.182 42.059 -0.111 0.000 1.033 22 L HN -0.055 nan 8.230 nan 0.000 0.450 23 V N 1.205 121.187 119.914 0.114 0.000 3.061 23 V HA -0.133 3.988 4.120 0.000 0.000 0.306 23 V C 1.182 177.348 176.094 0.121 0.000 1.118 23 V CA 0.357 62.712 62.300 0.092 0.000 1.231 23 V CB 0.305 32.150 31.823 0.037 0.000 0.956 23 V HN 0.603 nan 8.190 nan 0.000 0.499 24 N N 1.184 119.886 118.700 0.004 0.000 2.693 24 N HA -0.197 4.544 4.740 0.000 0.000 0.249 24 N C -0.139 175.237 175.510 -0.224 0.000 1.119 24 N CA 1.119 54.108 53.050 -0.102 0.000 0.717 24 N CB -0.776 37.625 38.487 -0.144 0.000 1.071 24 N HN 0.890 nan 8.380 nan 0.000 0.555 25 H N -0.413 118.637 119.070 -0.033 0.000 2.670 25 H HA 0.425 4.981 4.556 0.000 0.000 0.361 25 H C 0.369 175.681 175.328 -0.027 0.000 1.169 25 H CA -0.667 55.362 56.048 -0.031 0.000 1.198 25 H CB 1.264 31.004 29.762 -0.037 0.000 1.700 25 H HN -0.024 nan 8.280 nan 0.000 0.542 26 R N 2.064 122.632 120.500 0.114 0.000 2.210 26 R HA 0.376 4.716 4.340 0.000 0.000 0.338 26 R C -0.875 175.452 176.300 0.045 0.000 1.062 26 R CA -0.408 55.724 56.100 0.053 0.000 0.902 26 R CB -0.122 30.195 30.300 0.029 0.000 1.050 26 R HN 0.479 nan 8.270 nan 0.000 0.461 27 V N 0.710 120.643 119.914 0.032 0.000 3.113 27 V HA 0.875 4.995 4.120 0.000 0.000 0.316 27 V C -0.026 176.077 176.094 0.015 0.000 1.125 27 V CA -0.952 61.363 62.300 0.025 0.000 1.026 27 V CB 1.976 33.819 31.823 0.033 0.000 1.080 27 V HN 0.722 nan 8.190 nan 0.000 0.444 28 G N 0.354 109.167 108.800 0.022 0.000 2.502 28 G HA2 0.595 4.555 3.960 0.000 0.000 0.311 28 G HA3 0.595 4.555 3.960 0.000 0.000 0.311 28 G C -1.090 173.826 174.900 0.027 0.000 1.270 28 G CA -0.555 44.547 45.100 0.003 0.000 0.948 28 G HN 0.899 nan 8.290 nan 0.000 0.487 29 V N 2.442 122.368 119.914 0.019 0.000 2.383 29 V HA 0.406 4.526 4.120 0.000 0.000 0.275 29 V C 0.238 176.255 176.094 -0.127 0.000 1.036 29 V CA -0.725 61.580 62.300 0.008 0.000 0.889 29 V CB 1.163 33.050 31.823 0.107 0.000 0.985 29 V HN 0.747 nan 8.190 nan 0.000 0.459 30 K N 5.179 125.392 120.400 -0.312 0.000 2.182 30 K HA 0.701 5.021 4.320 0.000 0.000 0.262 30 K C -0.893 175.452 176.600 -0.425 0.000 0.957 30 K CA -0.441 55.564 56.287 -0.471 0.000 0.842 30 K CB 1.224 33.200 32.500 -0.875 0.000 1.099 30 K HN 0.595 nan 8.250 nan 0.000 0.438 31 L N 4.118 125.080 121.223 -0.435 0.000 2.387 31 L HA 0.382 4.722 4.340 0.000 0.000 0.266 31 L C 1.059 177.640 176.870 -0.482 0.000 1.059 31 L CA -0.784 53.755 54.840 -0.501 0.000 0.801 31 L CB 1.159 42.756 42.059 -0.770 0.000 1.223 31 L HN 0.732 nan 8.230 nan 0.000 0.456 32 K N 0.976 121.110 120.400 -0.444 0.000 2.057 32 K HA -0.033 4.287 4.320 0.000 0.000 0.206 32 K C 0.010 176.514 176.600 -0.159 0.000 1.050 32 K CA 1.195 57.356 56.287 -0.211 0.000 0.935 32 K CB -0.276 32.206 32.500 -0.030 0.000 0.715 32 K HN 0.411 nan 8.250 nan 0.000 0.439 33 F N 1.011 120.936 119.950 -0.041 0.000 2.443 33 F HA 0.531 5.058 4.527 0.000 0.000 0.335 33 F C -0.178 175.594 175.800 -0.045 0.000 1.104 33 F CA -1.524 56.456 58.000 -0.033 0.000 1.013 33 F CB 0.646 39.636 39.000 -0.018 0.000 1.136 33 F HN -0.043 nan 8.300 nan 0.000 0.470 34 N N 0.114 118.904 118.700 0.150 0.000 6.901 34 N HA -0.198 4.542 4.740 0.000 0.000 0.422 34 N C -0.026 175.451 175.510 -0.056 0.000 0.947 34 N CA 0.778 53.865 53.050 0.062 0.000 1.386 34 N CB -0.855 37.684 38.487 0.087 0.000 0.815 34 N HN 0.945 nan 8.380 nan 0.000 0.301 35 S N -1.880 113.776 115.700 -0.072 0.000 2.573 35 S HA 0.233 4.703 4.470 0.000 0.000 0.244 35 S C 0.161 174.662 174.600 -0.165 0.000 0.984 35 S CA -0.278 57.859 58.200 -0.105 0.000 1.001 35 S CB -0.139 63.023 63.200 -0.063 0.000 0.788 35 S HN 0.498 nan 8.310 nan 0.000 0.456 36 T N 2.986 117.405 114.554 -0.225 0.000 2.901 36 T HA 0.298 4.649 4.350 0.000 0.000 0.301 36 T C -0.289 174.164 174.700 -0.411 0.000 1.012 36 T CA -0.026 61.882 62.100 -0.319 0.000 1.135 36 T CB 0.788 69.449 68.868 -0.346 0.000 0.936 36 T HN 0.603 nan 8.240 nan 0.000 0.539 37 E N 2.039 122.001 120.200 -0.395 0.000 2.275 37 E HA 0.331 4.681 4.350 0.000 0.000 0.270 37 E C -1.588 174.840 176.600 -0.287 0.000 0.882 37 E CA -0.728 55.468 56.400 -0.340 0.000 0.758 37 E CB 1.187 30.771 29.700 -0.193 0.000 1.195 37 E HN 0.637 nan 8.360 nan 0.000 0.419 38 Y N 2.604 122.910 120.300 0.011 0.000 2.330 38 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 38 Y C 0.245 176.166 175.900 0.035 0.000 1.036 38 Y CA -0.869 57.269 58.100 0.064 0.000 1.125 38 Y CB 1.493 39.971 38.460 0.029 0.000 1.194 38 Y HN 0.260 nan 8.280 nan 0.000 0.469 39 R N 2.085 122.720 120.500 0.225 0.000 2.494 39 R HA 0.802 5.142 4.340 0.000 0.000 0.305 39 R C -0.267 176.100 176.300 0.112 0.000 0.959 39 R CA -0.810 55.340 56.100 0.084 0.000 0.864 39 R CB 1.977 32.233 30.300 -0.074 0.000 1.159 39 R HN 0.894 nan 8.270 nan 0.000 0.446 40 G N 0.267 109.103 108.800 0.061 0.000 2.428 40 G HA2 0.198 4.158 3.960 0.000 0.000 0.304 40 G HA3 0.198 4.158 3.960 0.000 0.000 0.304 40 G C -1.345 173.568 174.900 0.020 0.000 1.303 40 G CA -0.574 44.552 45.100 0.043 0.000 0.825 40 G HN 0.329 nan 8.290 nan 0.000 0.484 41 T N 1.016 115.573 114.554 0.005 0.000 2.767 41 T HA 0.411 4.761 4.350 0.000 0.000 0.288 41 T C -0.176 174.513 174.700 -0.019 0.000 0.963 41 T CA -0.133 61.965 62.100 -0.004 0.000 1.019 41 T CB 1.219 70.078 68.868 -0.015 0.000 0.923 41 T HN 0.564 nan 8.240 nan 0.000 0.468 42 L N 6.901 128.122 121.223 -0.004 0.000 2.385 42 L HA 0.281 4.621 4.340 0.000 0.000 0.285 42 L C 1.021 177.872 176.870 -0.031 0.000 1.125 42 L CA 0.364 55.193 54.840 -0.019 0.000 0.890 42 L CB -0.350 41.710 42.059 0.002 0.000 1.251 42 L HN 0.525 nan 8.230 nan 0.000 0.445 43 V N 2.847 122.723 119.914 -0.064 0.000 2.229 43 V HA -0.039 4.082 4.120 0.000 0.000 0.243 43 V C 1.165 177.235 176.094 -0.040 0.000 1.042 43 V CA 1.640 63.904 62.300 -0.059 0.000 1.000 43 V CB -0.440 31.327 31.823 -0.094 0.000 0.637 43 V HN 0.943 nan 8.190 nan 0.000 0.446 44 S N -2.068 113.601 115.700 -0.050 0.000 2.607 44 S HA 0.729 5.199 4.470 0.000 0.000 0.273 44 S C -0.754 173.839 174.600 -0.011 0.000 1.148 44 S CA -0.400 57.791 58.200 -0.015 0.000 0.833 44 S CB 2.674 65.882 63.200 0.013 0.000 1.130 44 S HN 0.311 nan 8.310 nan 0.000 0.470 45 T N 0.590 115.146 114.554 0.004 0.000 2.647 45 T HA 0.818 5.168 4.350 0.000 0.000 0.295 45 T C -2.170 172.548 174.700 0.030 0.000 1.126 45 T CA -0.686 61.417 62.100 0.006 0.000 1.040 45 T CB 1.259 70.101 68.868 -0.044 0.000 1.472 45 T HN 1.044 nan 8.240 nan 0.000 0.500 46 D N -1.308 119.116 120.400 0.041 0.000 2.787 46 D HA 0.294 4.935 4.640 0.000 0.000 0.215 46 D C 0.442 176.810 176.300 0.113 0.000 1.246 46 D CA -0.809 53.237 54.000 0.077 0.000 0.798 46 D CB 0.392 41.252 40.800 0.100 0.000 1.649 46 D HN 0.302 nan 8.370 nan 0.000 0.507 47 N N 0.569 119.336 118.700 0.111 0.000 2.297 47 N HA -0.334 4.406 4.740 0.000 0.000 0.198 47 N C 0.967 176.610 175.510 0.222 0.000 0.934 47 N CA 1.750 54.881 53.050 0.134 0.000 0.936 47 N CB -0.552 38.025 38.487 0.150 0.000 1.065 47 N HN 0.529 nan 8.380 nan 0.000 0.645 48 Y N -0.247 120.127 120.300 0.123 0.000 2.651 48 Y HA -0.136 4.415 4.550 0.000 0.000 0.293 48 Y C 0.608 176.682 175.900 0.291 0.000 1.151 48 Y CA 0.502 58.703 58.100 0.168 0.000 1.362 48 Y CB -0.528 38.001 38.460 0.114 0.000 0.973 48 Y HN 0.001 nan 8.280 nan 0.000 0.561 49 F N -1.219 118.815 119.950 0.140 0.000 2.973 49 F HA -0.350 4.177 4.527 0.000 0.000 0.299 49 F C 0.349 176.225 175.800 0.126 0.000 0.737 49 F CA 0.437 58.500 58.000 0.105 0.000 1.151 49 F CB -1.446 37.587 39.000 0.055 0.000 1.440 49 F HN 0.019 nan 8.300 nan 0.000 0.367 50 N N 1.535 120.410 118.700 0.292 0.000 2.529 50 N HA 0.626 5.366 4.740 0.000 0.000 0.278 50 N C -0.313 175.293 175.510 0.160 0.000 1.146 50 N CA 0.143 53.334 53.050 0.236 0.000 0.980 50 N CB 1.264 39.889 38.487 0.230 0.000 1.124 50 N HN 0.207 nan 8.380 nan 0.000 0.458 51 L N -0.510 120.788 121.223 0.124 0.000 2.359 51 L HA 0.575 4.915 4.340 0.000 0.000 0.256 51 L C -0.263 176.573 176.870 -0.056 0.000 1.026 51 L CA -0.898 53.967 54.840 0.042 0.000 0.828 51 L CB 1.344 43.419 42.059 0.026 0.000 1.406 51 L HN 0.322 nan 8.230 nan 0.000 0.413 52 Q N 1.106 120.809 119.800 -0.162 0.000 2.341 52 Q HA 0.645 4.985 4.340 0.000 0.000 0.268 52 Q C -1.904 173.913 176.000 -0.306 0.000 1.013 52 Q CA -0.693 54.843 55.803 -0.444 0.000 0.798 52 Q CB 2.043 30.483 28.738 -0.496 0.000 1.253 52 Q HN 0.713 nan 8.270 nan 0.000 0.457 53 L N 4.072 125.105 121.223 -0.317 0.000 2.322 53 L HA 0.475 4.815 4.340 0.000 0.000 0.281 53 L C -0.519 176.250 176.870 -0.168 0.000 1.014 53 L CA -0.278 54.457 54.840 -0.175 0.000 0.815 53 L CB 1.606 43.598 42.059 -0.112 0.000 1.247 53 L HN 0.594 nan 8.230 nan 0.000 0.421 54 N N 2.839 121.478 118.700 -0.100 0.000 2.430 54 N HA 0.210 4.950 4.740 0.000 0.000 0.298 54 N C -0.577 174.916 175.510 -0.027 0.000 1.130 54 N CA -0.191 52.819 53.050 -0.067 0.000 0.894 54 N CB 1.335 39.790 38.487 -0.053 0.000 1.209 54 N HN 0.644 nan 8.380 nan 0.000 0.503 55 E N -0.451 119.743 120.200 -0.010 0.000 2.228 55 E HA -0.220 4.130 4.350 0.000 0.000 0.213 55 E C -0.822 175.800 176.600 0.036 0.000 1.282 55 E CA 0.320 56.729 56.400 0.015 0.000 0.707 55 E CB -1.111 28.599 29.700 0.018 0.000 1.150 55 E HN 0.599 nan 8.360 nan 0.000 0.362 56 A N 1.765 124.602 122.820 0.028 0.000 2.401 56 A HA 0.315 4.635 4.320 0.000 0.000 0.259 56 A C 0.177 177.835 177.584 0.123 0.000 1.103 56 A CA -0.007 52.067 52.037 0.063 0.000 0.789 56 A CB 0.684 19.684 19.000 0.000 0.000 1.035 56 A HN 0.322 nan 8.150 nan 0.000 0.491 57 E N 1.654 121.988 120.200 0.222 0.000 2.199 57 E HA 0.259 4.609 4.350 0.000 0.000 0.265 57 E C -0.864 175.954 176.600 0.364 0.000 0.882 57 E CA -0.377 56.178 56.400 0.258 0.000 0.759 57 E CB 1.162 31.063 29.700 0.335 0.000 1.148 57 E HN 0.776 nan 8.360 nan 0.000 0.412 58 E N 3.888 124.210 120.200 0.204 0.000 2.289 58 E HA 0.230 4.580 4.350 0.000 0.000 0.278 58 E C -1.354 175.179 176.600 -0.112 0.000 1.032 58 E CA -0.305 56.221 56.400 0.209 0.000 0.854 58 E CB 0.563 30.404 29.700 0.236 0.000 1.046 58 E HN 0.251 nan 8.360 nan 0.000 0.409 59 F N 3.090 122.972 119.950 -0.115 0.000 2.507 59 F HA 0.395 4.922 4.527 0.000 0.000 0.325 59 F C -0.510 175.131 175.800 -0.264 0.000 1.116 59 F CA -0.762 57.151 58.000 -0.144 0.000 0.930 59 F CB 1.942 40.885 39.000 -0.096 0.000 1.146 59 F HN 0.140 nan 8.300 nan 0.000 0.447 60 V N 3.032 122.833 119.914 -0.189 0.000 2.443 60 V HA 0.598 4.718 4.120 0.000 0.000 0.293 60 V C 0.226 176.256 176.094 -0.108 0.000 1.021 60 V CA -0.673 61.465 62.300 -0.270 0.000 0.848 60 V CB 1.248 32.680 31.823 -0.652 0.000 0.998 60 V HN 1.008 nan 8.190 nan 0.000 0.424 61 A N 3.949 126.737 122.820 -0.053 0.000 2.847 61 A HA -0.020 4.300 4.320 0.000 0.000 0.263 61 A C 1.676 179.287 177.584 0.045 0.000 1.391 61 A CA 1.438 53.473 52.037 -0.003 0.000 0.866 61 A CB -1.612 17.391 19.000 0.005 0.000 1.057 61 A HN 2.679 nan 8.150 nan 0.000 0.673 62 G N -3.665 105.190 108.800 0.092 0.000 2.137 62 G HA2 0.101 4.061 3.960 0.000 0.000 0.237 62 G HA3 0.101 4.061 3.960 0.000 0.000 0.237 62 G C 0.154 175.214 174.900 0.268 0.000 1.002 62 G CA 0.540 45.746 45.100 0.178 0.000 0.702 62 G HN 1.854 nan 8.290 nan 0.000 0.515 63 V N 0.226 120.253 119.914 0.188 0.000 2.604 63 V HA 0.740 4.860 4.120 0.000 0.000 0.305 63 V C 0.716 176.737 176.094 -0.123 0.000 1.043 63 V CA -0.195 62.162 62.300 0.095 0.000 0.888 63 V CB 1.883 33.776 31.823 0.118 0.000 0.995 63 V HN 0.619 nan 8.190 nan 0.000 0.429 64 S N 2.534 118.040 115.700 -0.323 0.000 2.488 64 S HA 0.205 4.676 4.470 0.000 0.000 0.278 64 S C 0.493 175.049 174.600 -0.073 0.000 1.259 64 S CA -0.183 57.660 58.200 -0.596 0.000 1.061 64 S CB -0.168 62.721 63.200 -0.518 0.000 0.910 64 S HN 0.822 nan 8.310 nan 0.000 0.491 65 H N 3.806 122.701 119.070 -0.291 0.000 2.524 65 H HA 0.380 4.936 4.556 0.000 0.000 0.299 65 H C 1.078 176.351 175.328 -0.092 0.000 1.074 65 H CA -0.205 55.764 56.048 -0.133 0.000 1.115 65 H CB 0.109 29.828 29.762 -0.071 0.000 1.522 65 H HN 0.963 nan 8.280 nan 0.000 0.543 66 G N 0.479 109.263 108.800 -0.025 0.000 2.384 66 G HA2 -0.168 3.792 3.960 0.000 0.000 0.668 66 G HA3 -0.168 3.792 3.960 0.000 0.000 0.668 66 G C -0.853 174.049 174.900 0.004 0.000 1.280 66 G CA -0.913 44.182 45.100 -0.010 0.000 0.992 66 G HN 0.126 nan 8.290 nan 0.000 0.512 67 T N 0.677 115.245 114.554 0.024 0.000 2.824 67 T HA 0.692 5.042 4.350 0.000 0.000 0.282 67 T C 0.198 174.922 174.700 0.040 0.000 0.993 67 T CA -0.451 61.673 62.100 0.041 0.000 0.967 67 T CB 1.528 70.415 68.868 0.032 0.000 0.960 67 T HN 0.642 nan 8.240 nan 0.000 0.441 68 L N 1.375 122.624 121.223 0.043 0.000 2.332 68 L HA 0.757 5.097 4.340 0.000 0.000 0.269 68 L C 1.404 178.282 176.870 0.015 0.000 1.016 68 L CA -0.992 53.862 54.840 0.023 0.000 0.809 68 L CB 1.122 43.179 42.059 -0.004 0.000 1.280 68 L HN 0.809 nan 8.230 nan 0.000 0.447 69 G N -0.417 108.390 108.800 0.012 0.000 3.048 69 G HA2 0.087 4.047 3.960 0.000 0.000 0.151 69 G HA3 0.087 4.047 3.960 0.000 0.000 0.151 69 G C -0.156 174.743 174.900 -0.002 0.000 1.803 69 G CA -0.318 44.791 45.100 0.014 0.000 1.047 69 G HN 0.536 nan 8.290 nan 0.000 0.513 70 E N 1.087 121.294 120.200 0.012 0.000 2.152 70 E HA 0.277 4.627 4.350 0.000 0.000 0.285 70 E C -0.097 176.507 176.600 0.006 0.000 1.043 70 E CA -0.000 56.386 56.400 -0.023 0.000 0.839 70 E CB 1.209 30.933 29.700 0.040 0.000 1.069 70 E HN 0.425 nan 8.360 nan 0.000 0.399 71 I N -0.639 119.866 120.570 -0.109 0.000 2.603 71 I HA 0.518 4.688 4.170 0.000 0.000 0.300 71 I C -0.757 175.251 176.117 -0.182 0.000 1.017 71 I CA -1.051 60.223 61.300 -0.044 0.000 1.098 71 I CB 1.215 39.133 38.000 -0.138 0.000 1.279 71 I HN 0.081 nan 8.210 nan 0.000 0.437 72 F N 5.434 125.361 119.950 -0.038 0.000 2.375 72 F HA 0.582 5.109 4.527 0.000 0.000 0.361 72 F C 0.029 175.824 175.800 -0.008 0.000 1.117 72 F CA -0.556 57.436 58.000 -0.012 0.000 1.037 72 F CB 1.325 40.325 39.000 -0.001 0.000 1.192 72 F HN 0.280 nan 8.300 nan 0.000 0.452 73 I N 4.097 124.720 120.570 0.090 0.000 2.392 73 I HA 0.391 4.561 4.170 0.000 0.000 0.295 73 I C 0.300 176.499 176.117 0.136 0.000 0.985 73 I CA -0.916 60.435 61.300 0.084 0.000 1.221 73 I CB 1.067 39.098 38.000 0.051 0.000 1.366 73 I HN 0.380 nan 8.210 nan 0.000 0.467 74 R N 3.330 123.915 120.500 0.141 0.000 2.410 74 R HA 0.384 4.724 4.340 0.000 0.000 0.288 74 R C 1.060 177.457 176.300 0.162 0.000 1.051 74 R CA 0.286 56.480 56.100 0.158 0.000 1.021 74 R CB 1.468 31.852 30.300 0.141 0.000 1.032 74 R HN 0.929 nan 8.270 nan 0.000 0.481 75 S N 3.205 119.019 115.700 0.190 0.000 2.359 75 S HA -0.278 4.192 4.470 0.000 0.000 0.222 75 S C 1.435 176.076 174.600 0.069 0.000 1.038 75 S CA 2.282 60.583 58.200 0.168 0.000 1.051 75 S CB -0.594 62.712 63.200 0.176 0.000 0.944 75 S HN 0.771 nan 8.310 nan 0.000 0.433 76 N N 1.625 120.365 118.700 0.068 0.000 2.182 76 N HA -0.151 4.589 4.740 0.000 0.000 0.192 76 N C 0.724 176.274 175.510 0.066 0.000 1.007 76 N CA 1.354 54.432 53.050 0.047 0.000 0.873 76 N CB -0.246 38.287 38.487 0.076 0.000 0.998 76 N HN 0.537 nan 8.380 nan 0.000 0.436 77 N N 0.415 119.173 118.700 0.097 0.000 2.336 77 N HA 0.044 4.784 4.740 0.000 0.000 0.189 77 N C -0.579 174.915 175.510 -0.027 0.000 1.113 77 N CA 0.229 53.342 53.050 0.106 0.000 0.858 77 N CB 0.655 39.254 38.487 0.187 0.000 0.970 77 N HN 0.022 nan 8.380 nan 0.000 0.471 78 V N 1.833 121.734 119.914 -0.022 0.000 2.427 78 V HA 0.155 4.275 4.120 0.000 0.000 0.286 78 V C 1.202 177.230 176.094 -0.109 0.000 1.034 78 V CA -0.538 61.726 62.300 -0.059 0.000 0.893 78 V CB 2.058 33.902 31.823 0.034 0.000 0.982 78 V HN -0.028 nan 8.190 nan 0.000 0.452 79 L N 5.271 126.401 121.223 -0.156 0.000 2.121 79 L HA 0.322 4.662 4.340 0.000 0.000 0.200 79 L C 0.207 177.082 176.870 0.008 0.000 1.077 79 L CA 1.504 56.270 54.840 -0.124 0.000 0.766 79 L CB -0.012 41.915 42.059 -0.220 0.000 0.931 79 L HN 0.813 nan 8.230 nan 0.000 0.452 80 Y N -2.611 117.687 120.300 -0.005 0.000 2.779 80 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 80 Y C -1.441 174.507 175.900 0.080 0.000 1.252 80 Y CA -2.484 55.650 58.100 0.057 0.000 1.072 80 Y CB 0.212 38.691 38.460 0.032 0.000 1.343 80 Y HN -0.099 nan 8.280 nan 0.000 0.450 81 I N 2.836 123.721 120.570 0.526 0.000 2.498 81 I HA 0.689 4.859 4.170 0.000 0.000 0.290 81 I C -0.768 175.524 176.117 0.292 0.000 1.032 81 I CA -1.093 60.406 61.300 0.333 0.000 1.073 81 I CB 2.328 40.475 38.000 0.245 0.000 1.251 81 I HN 0.820 nan 8.210 nan 0.000 0.426 82 R N 3.095 123.721 120.500 0.211 0.000 2.888 82 R HA 0.599 4.940 4.340 0.000 0.000 0.266 82 R C -0.947 175.374 176.300 0.034 0.000 1.020 82 R CA -0.954 55.205 56.100 0.098 0.000 0.963 82 R CB 1.982 32.341 30.300 0.099 0.000 1.197 82 R HN 0.567 nan 8.270 nan 0.000 0.481 83 E N 2.421 122.614 120.200 -0.010 0.000 2.194 83 E HA 0.170 4.520 4.350 0.000 0.000 0.284 83 E C -0.771 175.820 176.600 -0.015 0.000 1.035 83 E CA -0.624 55.761 56.400 -0.025 0.000 0.836 83 E CB 0.817 30.475 29.700 -0.070 0.000 1.070 83 E HN 0.455 nan 8.360 nan 0.000 0.401 84 L N 7.091 128.311 121.223 -0.006 0.000 2.418 84 L HA 0.227 4.567 4.340 0.000 0.000 0.274 84 L C -1.733 175.129 176.870 -0.012 0.000 1.135 84 L CA -2.004 52.824 54.840 -0.020 0.000 0.870 84 L CB 0.167 42.206 42.059 -0.033 0.000 1.154 84 L HN 0.508 nan 8.230 nan 0.000 0.462 85 P HA -0.112 nan 4.420 nan 0.000 0.247 85 P C -0.104 177.193 177.300 -0.005 0.000 1.141 85 P CA 0.218 63.310 63.100 -0.014 0.000 0.858 85 P CB -0.354 31.334 31.700 -0.019 0.000 0.804 86 N N 0.000 118.703 118.700 0.005 0.000 1.763 86 N HA 0.000 4.740 4.740 0.000 0.000 0.220 86 N CA 0.000 53.057 53.050 0.011 0.000 0.885 86 N CB 0.000 38.494 38.487 0.012 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667