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 3ko0_1_T DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 2.193 121.500 119.300 0.011 0.000 2.317 3 C HA 0.494 4.954 4.460 0.001 0.000 0.306 3 C C -1.202 173.797 174.990 0.013 0.000 1.087 3 C CA -0.864 58.160 59.018 0.010 0.000 1.529 3 C CB 0.416 28.162 27.740 0.009 0.000 1.880 3 C HN 0.426 nan 8.230 nan 0.000 0.417 4 P HA -0.159 nan 4.420 nan 0.000 0.216 4 P C 1.700 179.010 177.300 0.017 0.000 1.153 4 P CA 0.955 64.064 63.100 0.016 0.000 0.858 4 P CB 0.176 31.884 31.700 0.014 0.000 0.789 5 L N 0.101 121.330 121.223 0.011 0.000 2.093 5 L HA -0.122 4.218 4.340 0.001 0.000 0.208 5 L C 2.109 178.990 176.870 0.018 0.000 1.085 5 L CA 1.869 56.714 54.840 0.010 0.000 0.755 5 L CB -1.207 40.852 42.059 -0.000 0.000 0.904 5 L HN -0.074 nan 8.230 nan 0.000 0.435 6 E N -0.767 119.444 120.200 0.018 0.000 2.110 6 E HA -0.255 4.095 4.350 0.001 0.000 0.193 6 E C 2.092 178.712 176.600 0.033 0.000 0.988 6 E CA 1.171 57.585 56.400 0.024 0.000 0.804 6 E CB 0.019 29.730 29.700 0.018 0.000 0.745 6 E HN 0.362 nan 8.360 nan 0.000 0.458 7 K N 0.615 121.034 120.400 0.032 0.000 2.057 7 K HA -0.068 4.253 4.320 0.001 0.000 0.206 7 K C 1.953 178.585 176.600 0.052 0.000 1.050 7 K CA 1.099 57.410 56.287 0.040 0.000 0.935 7 K CB -0.218 32.303 32.500 0.035 0.000 0.715 7 K HN 0.078 nan 8.250 nan 0.000 0.439 8 A N 0.809 123.657 122.820 0.046 0.000 1.883 8 A HA -0.190 4.131 4.320 0.001 0.000 0.217 8 A C 2.130 179.757 177.584 0.072 0.000 1.186 8 A CA 1.568 53.636 52.037 0.053 0.000 0.624 8 A CB -0.813 18.209 19.000 0.035 0.000 0.822 8 A HN 0.214 nan 8.150 nan 0.000 0.444 9 L N -0.680 120.583 121.223 0.067 0.000 2.046 9 L HA -0.192 4.148 4.340 0.001 0.000 0.208 9 L C 2.446 179.387 176.870 0.118 0.000 1.077 9 L CA 1.567 56.460 54.840 0.089 0.000 0.747 9 L CB -0.545 41.555 42.059 0.069 0.000 0.896 9 L HN 0.415 nan 8.230 nan 0.000 0.432 10 D N -0.027 120.429 120.400 0.093 0.000 2.092 10 D HA -0.173 4.468 4.640 0.001 0.000 0.193 10 D C 2.135 178.514 176.300 0.133 0.000 0.994 10 D CA 1.410 55.468 54.000 0.097 0.000 0.828 10 D CB 0.009 40.849 40.800 0.067 0.000 0.963 10 D HN 0.040 nan 8.370 nan 0.000 0.450 11 V N 0.955 120.945 119.914 0.127 0.000 2.407 11 V HA -0.239 3.882 4.120 0.001 0.000 0.248 11 V C 2.599 178.826 176.094 0.222 0.000 1.055 11 V CA 1.850 64.240 62.300 0.151 0.000 1.049 11 V CB -0.618 31.276 31.823 0.119 0.000 0.662 11 V HN 0.355 nan 8.190 nan 0.000 0.455 12 M N 0.016 119.754 119.600 0.229 0.000 2.073 12 M HA -0.190 4.291 4.480 0.001 0.000 0.258 12 M C 2.074 178.684 176.300 0.517 0.000 1.070 12 M CA 2.392 57.889 55.300 0.328 0.000 1.103 12 M CB -0.226 32.507 32.600 0.221 0.000 1.321 12 M HN 0.185 nan 8.290 nan 0.000 0.405 13 V N -0.220 119.966 119.914 0.454 0.000 2.379 13 V HA -0.194 3.927 4.120 0.001 0.000 0.245 13 V C 2.563 178.942 176.094 0.475 0.000 1.044 13 V CA 1.950 64.573 62.300 0.539 0.000 1.036 13 V CB -0.818 31.180 31.823 0.292 0.000 0.664 13 V HN 0.706 nan 8.190 nan 0.000 0.453 14 S N -0.107 115.781 115.700 0.312 0.000 2.382 14 S HA -0.226 4.244 4.470 0.001 0.000 0.228 14 S C 2.059 176.816 174.600 0.263 0.000 1.027 14 S CA 2.370 60.717 58.200 0.245 0.000 0.991 14 S CB -0.417 62.871 63.200 0.148 0.000 0.823 14 S HN 0.677 nan 8.310 nan 0.000 0.469 15 T N 1.338 116.066 114.554 0.291 0.000 2.821 15 T HA -0.027 4.323 4.350 0.001 0.000 0.267 15 T C 1.283 176.152 174.700 0.282 0.000 1.046 15 T CA 1.309 63.587 62.100 0.297 0.000 1.139 15 T CB -0.524 68.553 68.868 0.349 0.000 0.871 15 T HN 0.537 nan 8.240 nan 0.000 0.454 16 F N 1.873 121.832 119.950 0.014 0.000 2.069 16 F HA -0.220 4.308 4.527 0.001 0.000 0.298 16 F C 2.469 178.187 175.800 -0.136 0.000 1.113 16 F CA 1.594 59.409 58.000 -0.309 0.000 1.214 16 F CB -0.346 38.358 39.000 -0.493 0.000 0.978 16 F HN 0.272 nan 8.300 nan 0.000 0.474 17 H N -0.022 119.127 119.070 0.130 0.000 2.470 17 H HA -0.076 4.480 4.556 0.001 0.000 0.289 17 H C 2.290 177.547 175.328 -0.118 0.000 1.033 17 H CA 1.216 57.278 56.048 0.024 0.000 1.331 17 H CB -0.222 29.632 29.762 0.154 0.000 1.414 17 H HN 0.342 nan 8.280 nan 0.000 0.545 18 K N 0.713 121.093 120.400 -0.033 0.000 2.063 18 K HA -0.191 4.130 4.320 0.001 0.000 0.208 18 K C 1.420 177.721 176.600 -0.497 0.000 1.048 18 K CA 1.569 57.693 56.287 -0.272 0.000 0.928 18 K CB 0.027 32.314 32.500 -0.355 0.000 0.713 18 K HN 0.228 nan 8.250 nan 0.000 0.442 19 Y N 0.189 120.385 120.300 -0.172 0.000 2.301 19 Y HA -0.069 4.482 4.550 0.000 0.000 0.295 19 Y C 2.797 178.519 175.900 -0.296 0.000 1.119 19 Y CA 1.017 58.991 58.100 -0.210 0.000 1.162 19 Y CB -0.367 37.975 38.460 -0.196 0.000 1.046 19 Y HN 0.201 nan 8.280 nan 0.000 0.538 20 S N -0.341 115.139 115.700 -0.367 0.000 2.400 20 S HA -0.143 4.328 4.470 0.001 0.000 0.232 20 S C 2.199 176.635 174.600 -0.274 0.000 1.025 20 S CA 1.317 59.246 58.200 -0.451 0.000 0.993 20 S CB -1.094 61.596 63.200 -0.851 0.000 0.808 20 S HN 0.435 nan 8.310 nan 0.000 0.478 21 G N 0.715 109.377 108.800 -0.231 0.000 2.650 21 G HA2 0.028 3.988 3.960 0.001 0.000 0.214 21 G HA3 0.028 3.988 3.960 0.001 0.000 0.214 21 G C 1.411 176.212 174.900 -0.164 0.000 1.136 21 G CA 0.360 45.337 45.100 -0.206 0.000 0.789 21 G HN 0.517 nan 8.290 nan 0.000 0.536 22 K N 0.039 120.353 120.400 -0.144 0.000 2.057 22 K HA 0.018 4.338 4.320 0.001 0.000 0.207 22 K C 0.580 177.126 176.600 -0.090 0.000 1.049 22 K CA 0.921 57.144 56.287 -0.107 0.000 0.931 22 K CB 0.092 32.544 32.500 -0.079 0.000 0.714 22 K HN 0.406 nan 8.250 nan 0.000 0.440 23 E N -2.140 118.004 120.200 -0.093 0.000 2.366 23 E HA 0.363 4.714 4.350 0.001 0.000 0.278 23 E C 0.027 176.580 176.600 -0.078 0.000 0.923 23 E CA -0.471 55.885 56.400 -0.075 0.000 0.761 23 E CB 1.839 31.504 29.700 -0.058 0.000 1.231 23 E HN 0.183 nan 8.360 nan 0.000 0.443 24 G N 2.800 111.564 108.800 -0.061 0.000 2.660 24 G HA2 -0.341 3.619 3.960 0.001 0.000 0.321 24 G HA3 -0.341 3.619 3.960 0.001 0.000 0.321 24 G C 0.005 174.868 174.900 -0.061 0.000 1.246 24 G CA 0.732 45.803 45.100 -0.049 0.000 1.000 24 G HN 0.663 nan 8.290 nan 0.000 0.550 25 D N 1.243 121.618 120.400 -0.042 0.000 2.383 25 D HA 0.322 4.963 4.640 0.001 0.000 0.252 25 D C 1.560 177.791 176.300 -0.116 0.000 1.166 25 D CA 0.055 54.034 54.000 -0.034 0.000 0.879 25 D CB 0.883 41.706 40.800 0.038 0.000 1.164 25 D HN 0.460 nan 8.370 nan 0.000 0.462 26 K N 2.501 122.737 120.400 -0.273 0.000 2.365 26 K HA -0.039 4.282 4.320 0.001 0.000 0.199 26 K C 0.555 176.809 176.600 -0.576 0.000 1.045 26 K CA 0.760 56.730 56.287 -0.527 0.000 0.962 26 K CB 0.167 32.160 32.500 -0.845 0.000 0.759 26 K HN 0.417 nan 8.250 nan 0.000 0.469 27 F N 0.776 120.776 119.950 0.083 0.000 2.668 27 F HA 0.300 4.828 4.527 0.001 0.000 0.301 27 F C -0.131 175.800 175.800 0.219 0.000 1.106 27 F CA -0.369 57.741 58.000 0.183 0.000 1.289 27 F CB 0.456 39.590 39.000 0.223 0.000 1.006 27 F HN -0.330 nan 8.300 nan 0.000 0.535 28 K N 0.755 121.245 120.400 0.150 0.000 2.502 28 K HA 0.606 4.926 4.320 0.001 0.000 0.257 28 K C -1.218 175.340 176.600 -0.070 0.000 0.938 28 K CA -0.786 55.580 56.287 0.132 0.000 0.819 28 K CB 3.019 35.607 32.500 0.148 0.000 1.333 28 K HN -0.074 nan 8.250 nan 0.000 0.434 29 L N 3.427 124.610 121.223 -0.067 0.000 2.264 29 L HA 0.273 4.613 4.340 0.001 0.000 0.289 29 L C 0.327 177.167 176.870 -0.050 0.000 1.044 29 L CA -0.796 53.968 54.840 -0.125 0.000 0.807 29 L CB 0.507 42.483 42.059 -0.137 0.000 1.192 29 L HN 0.688 nan 8.230 nan 0.000 0.425 30 N N 2.406 121.070 118.700 -0.060 0.000 2.431 30 N HA 0.153 4.894 4.740 0.001 0.000 0.289 30 N C 0.643 176.120 175.510 -0.057 0.000 1.277 30 N CA -0.537 52.486 53.050 -0.044 0.000 0.972 30 N CB 0.573 39.035 38.487 -0.042 0.000 1.143 30 N HN 0.336 nan 8.380 nan 0.000 0.578 31 K N -0.819 119.547 120.400 -0.057 0.000 2.063 31 K HA -0.155 4.166 4.320 0.001 0.000 0.208 31 K C 1.800 178.323 176.600 -0.128 0.000 1.048 31 K CA 1.528 57.766 56.287 -0.081 0.000 0.928 31 K CB -0.320 32.136 32.500 -0.074 0.000 0.713 31 K HN 0.572 nan 8.250 nan 0.000 0.442 32 S N 0.572 116.206 115.700 -0.110 0.000 2.371 32 S HA -0.111 4.359 4.470 0.001 0.000 0.224 32 S C 1.594 176.132 174.600 -0.103 0.000 1.029 32 S CA 1.169 59.297 58.200 -0.121 0.000 0.978 32 S CB -0.041 63.108 63.200 -0.085 0.000 0.833 32 S HN 0.300 nan 8.310 nan 0.000 0.466 33 E N 0.444 120.599 120.200 -0.076 0.000 2.077 33 E HA -0.143 4.208 4.350 0.001 0.000 0.193 33 E C 2.026 178.559 176.600 -0.110 0.000 0.989 33 E CA 1.241 57.609 56.400 -0.054 0.000 0.800 33 E CB -0.248 29.416 29.700 -0.060 0.000 0.746 33 E HN 0.361 nan 8.360 nan 0.000 0.452 34 L N 1.432 122.590 121.223 -0.109 0.000 2.017 34 L HA -0.200 4.141 4.340 0.001 0.000 0.208 34 L C 2.390 179.203 176.870 -0.095 0.000 1.073 34 L CA 1.924 56.706 54.840 -0.097 0.000 0.745 34 L CB -0.611 41.415 42.059 -0.055 0.000 0.894 34 L HN -0.137 nan 8.230 nan 0.000 0.432 35 K N -0.344 119.968 120.400 -0.145 0.000 2.074 35 K HA -0.237 4.083 4.320 0.001 0.000 0.209 35 K C 2.031 178.565 176.600 -0.110 0.000 1.048 35 K CA 2.077 58.238 56.287 -0.209 0.000 0.926 35 K CB -0.540 31.649 32.500 -0.518 0.000 0.713 35 K HN 0.713 nan 8.250 nan 0.000 0.444 36 E N -0.141 119.962 120.200 -0.161 0.000 2.047 36 E HA -0.118 4.233 4.350 0.001 0.000 0.191 36 E C 2.245 178.585 176.600 -0.434 0.000 0.987 36 E CA 1.499 57.789 56.400 -0.183 0.000 0.799 36 E CB -0.262 29.404 29.700 -0.058 0.000 0.752 36 E HN 0.424 nan 8.360 nan 0.000 0.449 37 L N 1.055 121.845 121.223 -0.722 0.000 1.989 37 L HA -0.221 4.119 4.340 0.001 0.000 0.211 37 L C 2.292 179.008 176.870 -0.255 0.000 1.071 37 L CA 1.315 55.643 54.840 -0.854 0.000 0.749 37 L CB -0.153 41.571 42.059 -0.560 0.000 0.890 37 L HN 0.137 nan 8.230 nan 0.000 0.431 38 L N -0.962 120.224 121.223 -0.062 0.000 2.083 38 L HA -0.192 4.148 4.340 0.001 0.000 0.209 38 L C 2.436 179.385 176.870 0.131 0.000 1.083 38 L CA 1.599 56.510 54.840 0.118 0.000 0.752 38 L CB -1.077 41.118 42.059 0.226 0.000 0.899 38 L HN 0.295 nan 8.230 nan 0.000 0.433 39 T N -0.685 113.924 114.554 0.091 0.000 2.770 39 T HA -0.083 4.267 4.350 0.001 0.000 0.263 39 T C 2.034 176.775 174.700 0.069 0.000 1.039 39 T CA 1.095 63.258 62.100 0.104 0.000 1.142 39 T CB -0.060 68.866 68.868 0.098 0.000 0.868 39 T HN 0.289 nan 8.240 nan 0.000 0.435 40 R N 0.357 120.873 120.500 0.027 0.000 2.246 40 R HA 0.132 4.473 4.340 0.001 0.000 0.199 40 R C 1.865 178.214 176.300 0.081 0.000 0.984 40 R CA 0.662 56.800 56.100 0.063 0.000 1.015 40 R CB 0.250 30.611 30.300 0.103 0.000 0.930 40 R HN 0.344 nan 8.270 nan 0.000 0.475 41 E N -0.126 120.113 120.200 0.064 0.000 2.364 41 E HA 0.130 4.481 4.350 0.001 0.000 0.203 41 E C 0.735 177.397 176.600 0.105 0.000 0.888 41 E CA 0.373 56.833 56.400 0.100 0.000 0.989 41 E CB 0.725 30.496 29.700 0.117 0.000 0.985 41 E HN 0.157 nan 8.360 nan 0.000 0.499 42 L N 3.175 124.470 121.223 0.119 0.000 3.096 42 L HA 0.201 4.541 4.340 0.001 0.000 0.272 42 L C -1.595 175.386 176.870 0.184 0.000 1.311 42 L CA -1.000 53.931 54.840 0.151 0.000 0.943 42 L CB 0.825 42.992 42.059 0.179 0.000 1.348 42 L HN -0.091 nan 8.230 nan 0.000 0.562 43 P HA -0.165 nan 4.420 nan 0.000 0.218 43 P C 1.303 178.659 177.300 0.092 0.000 1.148 43 P CA 1.320 64.482 63.100 0.104 0.000 0.822 43 P CB 0.246 31.989 31.700 0.073 0.000 0.784 44 S N -1.724 114.034 115.700 0.097 0.000 2.489 44 S HA -0.062 4.408 4.470 0.001 0.000 0.228 44 S C 1.773 176.429 174.600 0.094 0.000 0.995 44 S CA 0.054 58.294 58.200 0.068 0.000 0.934 44 S CB -1.368 61.861 63.200 0.047 0.000 0.771 44 S HN 0.064 nan 8.310 nan 0.000 0.522 45 F N 1.935 121.892 119.950 0.011 0.000 2.118 45 F HA 0.215 4.742 4.527 0.001 0.000 0.293 45 F C 1.822 177.629 175.800 0.012 0.000 1.102 45 F CA 0.746 58.756 58.000 0.017 0.000 1.247 45 F CB -0.472 38.558 39.000 0.050 0.000 1.017 45 F HN 0.196 nan 8.300 nan 0.000 0.475 46 L N 0.406 121.656 121.223 0.045 0.000 2.049 46 L HA 0.183 4.523 4.340 0.001 0.000 0.203 46 L C 2.251 179.021 176.870 -0.167 0.000 1.074 46 L CA 1.885 56.656 54.840 -0.115 0.000 0.749 46 L CB -1.282 40.829 42.059 0.087 0.000 0.907 46 L HN 0.488 nan 8.230 nan 0.000 0.439 47 G N -0.392 108.369 108.800 -0.066 0.000 3.523 47 G HA2 -0.508 3.452 3.960 0.001 0.000 0.361 47 G HA3 -0.508 3.452 3.960 0.001 0.000 0.361 47 G C 1.646 176.493 174.900 -0.089 0.000 1.349 47 G CA 1.030 46.089 45.100 -0.067 0.000 1.173 47 G HN 0.352 nan 8.290 nan 0.000 0.709 48 K N 1.323 121.647 120.400 -0.126 0.000 1.975 48 K HA 0.097 4.417 4.320 0.001 0.000 0.210 48 K C 2.133 178.664 176.600 -0.115 0.000 1.041 48 K CA 1.376 57.598 56.287 -0.109 0.000 0.942 48 K CB -0.486 31.943 32.500 -0.117 0.000 0.729 48 K HN 0.651 nan 8.250 nan 0.000 0.439 49 R N 2.489 122.891 120.500 -0.163 0.000 2.606 49 R HA 0.048 4.388 4.340 0.001 0.000 0.276 49 R C 1.015 177.195 176.300 -0.200 0.000 1.416 49 R CA 0.498 56.498 56.100 -0.168 0.000 1.064 49 R CB -1.575 28.606 30.300 -0.198 0.000 1.117 49 R HN 0.347 nan 8.270 nan 0.000 0.543 50 T N 0.627 115.123 114.554 -0.098 0.000 2.985 50 T HA -0.098 4.253 4.350 0.001 0.000 0.266 50 T C 0.809 175.544 174.700 0.057 0.000 1.076 50 T CA 0.722 62.809 62.100 -0.020 0.000 1.135 50 T CB -0.214 68.671 68.868 0.029 0.000 0.890 50 T HN 0.906 nan 8.240 nan 0.000 0.480 51 D N 1.600 122.009 120.400 0.015 0.000 2.354 51 D HA -0.031 4.610 4.640 0.001 0.000 0.238 51 D C 0.887 177.274 176.300 0.145 0.000 1.250 51 D CA -0.285 53.756 54.000 0.067 0.000 0.911 51 D CB 1.112 41.925 40.800 0.022 0.000 1.163 51 D HN -0.151 nan 8.370 nan 0.000 0.456 52 E N 0.661 120.960 120.200 0.165 0.000 2.106 52 E HA -0.100 4.251 4.350 0.001 0.000 0.192 52 E C 2.002 178.697 176.600 0.159 0.000 0.984 52 E CA 1.222 57.754 56.400 0.221 0.000 0.806 52 E CB -0.640 29.133 29.700 0.121 0.000 0.750 52 E HN 0.649 nan 8.360 nan 0.000 0.458 53 A N 1.077 123.941 122.820 0.075 0.000 1.978 53 A HA -0.151 4.169 4.320 0.001 0.000 0.220 53 A C 2.347 179.943 177.584 0.021 0.000 1.170 53 A CA 2.024 54.085 52.037 0.041 0.000 0.636 53 A CB -0.465 18.545 19.000 0.016 0.000 0.810 53 A HN 0.265 nan 8.150 nan 0.000 0.448 54 A N -1.570 121.237 122.820 -0.022 0.000 1.968 54 A HA 0.133 4.453 4.320 0.001 0.000 0.217 54 A C 1.880 179.387 177.584 -0.129 0.000 1.169 54 A CA 1.249 53.217 52.037 -0.116 0.000 0.638 54 A CB -0.557 18.306 19.000 -0.228 0.000 0.812 54 A HN 0.433 nan 8.150 nan 0.000 0.446 55 F N -0.530 119.416 119.950 -0.007 0.000 2.098 55 F HA -0.071 4.456 4.527 0.000 0.000 0.294 55 F C 2.565 178.358 175.800 -0.011 0.000 1.107 55 F CA 1.814 59.810 58.000 -0.007 0.000 1.234 55 F CB -0.559 38.435 39.000 -0.011 0.000 1.002 55 F HN 0.273 nan 8.300 nan 0.000 0.472 56 Q N 0.669 120.588 119.800 0.197 0.000 2.297 56 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 56 Q C 2.010 178.049 176.000 0.065 0.000 0.962 56 Q CA 1.413 57.279 55.803 0.104 0.000 0.879 56 Q CB -0.178 28.603 28.738 0.073 0.000 0.947 56 Q HN 0.298 nan 8.270 nan 0.000 0.462 57 K N -0.489 119.943 120.400 0.054 0.000 2.007 57 K HA -0.065 4.256 4.320 0.001 0.000 0.206 57 K C 1.937 178.556 176.600 0.033 0.000 1.047 57 K CA 0.987 57.293 56.287 0.032 0.000 0.937 57 K CB -0.195 32.314 32.500 0.016 0.000 0.718 57 K HN 0.269 nan 8.250 nan 0.000 0.438 58 L N 0.843 122.087 121.223 0.034 0.000 1.997 58 L HA -0.286 4.054 4.340 0.001 0.000 0.216 58 L C 2.729 179.605 176.870 0.010 0.000 1.074 58 L CA 1.704 56.564 54.840 0.033 0.000 0.763 58 L CB -0.388 41.695 42.059 0.041 0.000 0.890 58 L HN 0.385 nan 8.230 nan 0.000 0.434 59 M N -0.792 118.833 119.600 0.041 0.000 2.082 59 M HA -0.221 4.260 4.480 0.001 0.000 0.258 59 M C 2.237 178.542 176.300 0.008 0.000 1.069 59 M CA 2.150 57.462 55.300 0.020 0.000 1.102 59 M CB -0.490 32.138 32.600 0.047 0.000 1.336 59 M HN 0.028 nan 8.290 nan 0.000 0.404 60 S N 0.403 116.115 115.700 0.020 0.000 2.453 60 S HA -0.018 4.453 4.470 0.001 0.000 0.231 60 S C 1.798 176.408 174.600 0.017 0.000 1.005 60 S CA 0.874 59.085 58.200 0.019 0.000 0.949 60 S CB -0.642 62.571 63.200 0.022 0.000 0.774 60 S HN 0.631 nan 8.310 nan 0.000 0.510 61 N N 1.409 120.119 118.700 0.017 0.000 2.331 61 N HA 0.056 4.796 4.740 0.001 0.000 0.180 61 N C 1.400 176.920 175.510 0.015 0.000 1.019 61 N CA 0.729 53.792 53.050 0.023 0.000 0.881 61 N CB -0.018 38.492 38.487 0.038 0.000 0.972 61 N HN 0.387 nan 8.380 nan 0.000 0.435 62 L N -0.273 120.940 121.223 -0.015 0.000 2.249 62 L HA 0.044 4.385 4.340 0.001 0.000 0.207 62 L C 0.421 177.294 176.870 0.005 0.000 1.090 62 L CA 0.237 55.060 54.840 -0.029 0.000 0.802 62 L CB -0.280 41.699 42.059 -0.134 0.000 0.947 62 L HN -0.052 nan 8.230 nan 0.000 0.453 63 D N 0.425 120.830 120.400 0.009 0.000 2.416 63 D HA 0.008 4.648 4.640 0.001 0.000 0.240 63 D C 1.089 177.404 176.300 0.026 0.000 1.250 63 D CA 0.076 54.091 54.000 0.025 0.000 0.967 63 D CB 0.851 41.664 40.800 0.023 0.000 1.059 63 D HN 0.106 nan 8.370 nan 0.000 0.512 64 S N 2.434 118.151 115.700 0.029 0.000 2.503 64 S HA -0.084 4.386 4.470 0.001 0.000 0.215 64 S C 1.145 175.761 174.600 0.026 0.000 1.003 64 S CA -0.361 57.855 58.200 0.027 0.000 0.910 64 S CB -0.172 63.044 63.200 0.026 0.000 0.790 64 S HN 0.453 nan 8.310 nan 0.000 0.514 65 N N 2.029 120.746 118.700 0.030 0.000 2.276 65 N HA 0.073 4.814 4.740 0.001 0.000 0.212 65 N C -0.073 175.454 175.510 0.028 0.000 1.127 65 N CA -0.335 52.732 53.050 0.028 0.000 0.834 65 N CB -0.798 37.708 38.487 0.032 0.000 1.014 65 N HN 0.397 nan 8.380 nan 0.000 0.491 66 R N 0.057 120.573 120.500 0.026 0.000 3.405 66 R HA -0.158 4.182 4.340 0.001 0.000 0.258 66 R C -0.759 175.556 176.300 0.025 0.000 1.030 66 R CA 1.132 57.246 56.100 0.024 0.000 0.691 66 R CB -2.199 28.113 30.300 0.020 0.000 1.093 66 R HN 0.545 nan 8.270 nan 0.000 0.448 67 D N -0.442 119.977 120.400 0.030 0.000 2.368 67 D HA 0.030 4.670 4.640 0.001 0.000 0.218 67 D C 0.698 177.015 176.300 0.029 0.000 1.112 67 D CA -0.133 53.886 54.000 0.031 0.000 0.834 67 D CB -0.037 40.786 40.800 0.038 0.000 0.953 67 D HN 0.564 nan 8.370 nan 0.000 0.505 68 N N -0.506 118.209 118.700 0.026 0.000 2.938 68 N HA -0.174 4.566 4.740 0.001 0.000 0.195 68 N C -0.729 174.793 175.510 0.021 0.000 0.990 68 N CA 0.847 53.909 53.050 0.020 0.000 1.020 68 N CB -0.471 38.026 38.487 0.016 0.000 0.986 68 N HN 0.308 nan 8.380 nan 0.000 0.575 69 E N 0.104 120.325 120.200 0.034 0.000 2.369 69 E HA 0.508 4.858 4.350 0.001 0.000 0.270 69 E C -1.033 175.608 176.600 0.069 0.000 0.909 69 E CA -0.771 55.654 56.400 0.042 0.000 0.775 69 E CB 2.905 32.633 29.700 0.046 0.000 1.270 69 E HN -0.019 nan 8.360 nan 0.000 0.445 70 V N 2.971 122.937 119.914 0.088 0.000 2.364 70 V HA 0.121 4.241 4.120 0.001 0.000 0.272 70 V C -0.193 176.058 176.094 0.261 0.000 1.036 70 V CA -0.517 61.866 62.300 0.139 0.000 0.880 70 V CB 0.705 32.603 31.823 0.125 0.000 0.991 70 V HN 0.671 nan 8.190 nan 0.000 0.460 71 D N 3.083 123.615 120.400 0.219 0.000 2.423 71 D HA 0.121 4.762 4.640 0.001 0.000 0.255 71 D C 0.994 177.350 176.300 0.093 0.000 1.174 71 D CA -0.700 53.457 54.000 0.262 0.000 1.008 71 D CB 0.685 41.589 40.800 0.174 0.000 1.101 71 D HN 0.241 nan 8.370 nan 0.000 0.516 72 F N -0.227 119.538 119.950 -0.309 0.000 2.095 72 F HA -0.197 4.331 4.527 0.001 0.000 0.298 72 F C 2.491 178.166 175.800 -0.208 0.000 1.104 72 F CA 2.167 59.731 58.000 -0.727 0.000 1.232 72 F CB -0.232 38.367 39.000 -0.669 0.000 0.987 72 F HN 0.504 nan 8.300 nan 0.000 0.475 73 Q N 0.139 119.921 119.800 -0.031 0.000 2.077 73 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 73 Q C 2.117 178.067 176.000 -0.083 0.000 0.989 73 Q CA 2.399 58.177 55.803 -0.043 0.000 0.853 73 Q CB -0.238 28.520 28.738 0.034 0.000 0.907 73 Q HN 0.573 nan 8.270 nan 0.000 0.418 74 E N -0.895 119.292 120.200 -0.022 0.000 2.150 74 E HA -0.214 4.136 4.350 0.001 0.000 0.193 74 E C 1.685 178.309 176.600 0.040 0.000 0.985 74 E CA 1.084 57.495 56.400 0.017 0.000 0.814 74 E CB -0.200 29.533 29.700 0.055 0.000 0.752 74 E HN 0.474 nan 8.360 nan 0.000 0.466 75 Y N 0.540 120.750 120.300 -0.150 0.000 2.242 75 Y HA -0.250 4.300 4.550 0.000 0.000 0.291 75 Y C 2.069 177.856 175.900 -0.190 0.000 1.137 75 Y CA 1.138 59.169 58.100 -0.115 0.000 1.181 75 Y CB -0.296 38.057 38.460 -0.177 0.000 0.989 75 Y HN 0.037 nan 8.280 nan 0.000 0.527 76 C N -1.008 118.054 119.300 -0.398 0.000 2.446 76 C HA -0.113 4.347 4.460 0.001 0.000 0.277 76 C C 2.787 177.629 174.990 -0.246 0.000 1.275 76 C CA 0.957 59.723 59.018 -0.419 0.000 1.727 76 C CB -1.167 26.361 27.740 -0.353 0.000 2.010 76 C HN 0.496 nan 8.230 nan 0.000 0.486 77 V N 0.799 120.633 119.914 -0.133 0.000 2.332 77 V HA -0.262 3.859 4.120 0.001 0.000 0.248 77 V C 2.108 178.177 176.094 -0.040 0.000 1.055 77 V CA 2.525 64.788 62.300 -0.062 0.000 1.038 77 V CB -0.813 31.004 31.823 -0.011 0.000 0.651 77 V HN 0.567 nan 8.190 nan 0.000 0.450 78 F N 0.284 120.118 119.950 -0.193 0.000 2.102 78 F HA -0.166 4.361 4.527 0.000 0.000 0.298 78 F C 2.078 177.706 175.800 -0.287 0.000 1.105 78 F CA 1.674 59.545 58.000 -0.216 0.000 1.239 78 F CB -0.404 38.472 39.000 -0.207 0.000 0.991 78 F HN 0.021 nan 8.300 nan 0.000 0.474 79 L N -0.533 120.362 121.223 -0.547 0.000 2.079 79 L HA -0.235 4.105 4.340 0.001 0.000 0.210 79 L C 2.497 179.118 176.870 -0.414 0.000 1.081 79 L CA 1.508 55.973 54.840 -0.626 0.000 0.752 79 L CB -0.959 40.750 42.059 -0.583 0.000 0.896 79 L HN 0.137 nan 8.230 nan 0.000 0.433 80 S N -1.192 114.336 115.700 -0.286 0.000 2.402 80 S HA -0.156 4.315 4.470 0.001 0.000 0.229 80 S C 2.112 176.616 174.600 -0.160 0.000 1.021 80 S CA 1.039 59.131 58.200 -0.181 0.000 0.974 80 S CB -0.288 62.839 63.200 -0.122 0.000 0.800 80 S HN 0.457 nan 8.310 nan 0.000 0.484 81 C N 1.322 120.507 119.300 -0.192 0.000 2.453 81 C HA 0.019 4.479 4.460 0.001 0.000 0.277 81 C C 2.418 177.303 174.990 -0.174 0.000 1.262 81 C CA 0.263 59.196 59.018 -0.142 0.000 1.718 81 C CB -1.286 26.394 27.740 -0.101 0.000 2.031 81 C HN 0.561 nan 8.230 nan 0.000 0.480 82 I N 1.556 121.918 120.570 -0.346 0.000 2.118 82 I HA -0.281 3.890 4.170 0.001 0.000 0.241 82 I C 2.795 178.828 176.117 -0.141 0.000 1.070 82 I CA 1.862 62.989 61.300 -0.287 0.000 1.327 82 I CB -0.712 37.002 38.000 -0.478 0.000 1.034 82 I HN 0.305 nan 8.210 nan 0.000 0.405 83 A N 0.106 122.834 122.820 -0.153 0.000 1.917 83 A HA -0.308 4.013 4.320 0.001 0.000 0.219 83 A C 2.272 179.845 177.584 -0.018 0.000 1.182 83 A CA 2.242 54.236 52.037 -0.072 0.000 0.633 83 A CB -0.663 18.285 19.000 -0.086 0.000 0.819 83 A HN 0.372 nan 8.150 nan 0.000 0.448 84 M N -1.169 118.414 119.600 -0.029 0.000 2.117 84 M HA -0.108 4.372 4.480 0.001 0.000 0.262 84 M C 2.090 178.421 176.300 0.053 0.000 1.065 84 M CA 1.479 56.784 55.300 0.008 0.000 1.114 84 M CB -0.392 32.206 32.600 -0.002 0.000 1.361 84 M HN 0.346 nan 8.290 nan 0.000 0.408 85 M N -1.129 118.506 119.600 0.059 0.000 2.086 85 M HA -0.229 4.251 4.480 0.001 0.000 0.261 85 M C 2.396 178.788 176.300 0.153 0.000 1.067 85 M CA 1.480 56.852 55.300 0.119 0.000 1.116 85 M CB -1.898 30.770 32.600 0.113 0.000 1.348 85 M HN 0.345 nan 8.290 nan 0.000 0.407 86 C N 0.725 120.097 119.300 0.119 0.000 2.401 86 C HA -0.199 4.262 4.460 0.001 0.000 0.276 86 C C 2.580 177.731 174.990 0.269 0.000 1.233 86 C CA 1.473 60.591 59.018 0.167 0.000 1.753 86 C CB -1.735 26.091 27.740 0.144 0.000 2.029 86 C HN 0.646 nan 8.230 nan 0.000 0.478 87 N N 0.945 119.766 118.700 0.202 0.000 2.104 87 N HA -0.147 4.593 4.740 0.001 0.000 0.190 87 N C 1.664 177.246 175.510 0.121 0.000 1.024 87 N CA 1.503 54.670 53.050 0.195 0.000 0.853 87 N CB -0.268 38.265 38.487 0.076 0.000 1.008 87 N HN 0.450 nan 8.380 nan 0.000 0.424 88 E N -0.144 120.090 120.200 0.058 0.000 2.118 88 E HA -0.211 4.140 4.350 0.001 0.000 0.195 88 E C 1.722 177.998 176.600 -0.540 0.000 0.992 88 E CA 0.664 57.023 56.400 -0.070 0.000 0.804 88 E CB -0.639 29.150 29.700 0.149 0.000 0.741 88 E HN 0.554 nan 8.360 nan 0.000 0.458 89 F N 0.872 120.412 119.950 -0.683 0.000 2.043 89 F HA -0.260 4.268 4.527 0.001 0.000 0.297 89 F C 2.125 177.526 175.800 -0.664 0.000 1.121 89 F CA 1.603 59.002 58.000 -1.001 0.000 1.199 89 F CB -0.550 38.104 39.000 -0.578 0.000 0.968 89 F HN -0.093 nan 8.300 nan 0.000 0.478 90 F N 0.948 120.644 119.950 -0.424 0.000 2.307 90 F HA -0.147 4.381 4.527 0.001 0.000 0.301 90 F C 2.239 177.826 175.800 -0.355 0.000 1.076 90 F CA 1.504 59.273 58.000 -0.385 0.000 1.383 90 F CB -0.570 38.367 39.000 -0.107 0.000 1.055 90 F HN 0.127 nan 8.300 nan 0.000 0.526 91 E N -0.294 119.807 120.200 -0.164 0.000 2.481 91 E HA 0.068 4.418 4.350 0.001 0.000 0.195 91 E C 1.633 178.096 176.600 -0.230 0.000 1.047 91 E CA 0.500 56.811 56.400 -0.147 0.000 0.867 91 E CB -0.177 29.473 29.700 -0.083 0.000 0.858 91 E HN 0.419 nan 8.360 nan 0.000 0.513 92 G N 1.501 110.034 108.800 -0.444 0.000 2.182 92 G HA2 -0.293 3.668 3.960 0.001 0.000 0.248 92 G HA3 -0.293 3.668 3.960 0.001 0.000 0.248 92 G C 0.124 174.910 174.900 -0.190 0.000 1.042 92 G CA -0.099 44.765 45.100 -0.394 0.000 0.775 92 G HN 0.272 nan 8.290 nan 0.000 0.501 93 F N -1.670 118.233 119.950 -0.078 0.000 2.943 93 F HA -0.173 4.354 4.527 0.001 0.000 0.258 93 F C 0.329 176.116 175.800 -0.022 0.000 0.995 93 F CA 0.024 58.008 58.000 -0.028 0.000 0.896 93 F CB -2.278 36.714 39.000 -0.014 0.000 0.821 93 F HN 0.503 nan 8.300 nan 0.000 0.828 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.135 63.100 0.058 0.000 0.800 94 P CB 0.000 31.716 31.700 0.027 0.000 0.726