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 3i3u_1_F DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXXXXTG KYVVLDVRNX XXXXXXXXIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDXXX XXTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.490 38.487 0.005 0.000 1.341 3 D N 2.044 122.450 120.400 0.010 0.000 2.123 3 D HA -0.117 4.573 4.640 0.083 0.000 0.196 3 D C 1.674 177.983 176.300 0.015 0.000 0.992 3 D CA 1.307 55.315 54.000 0.013 0.000 0.833 3 D CB 0.136 40.944 40.800 0.012 0.000 0.954 3 D HN 0.274 nan 8.370 nan 0.000 0.455 4 K N 0.464 120.872 120.400 0.013 0.000 2.057 4 K HA -0.121 4.249 4.320 0.083 0.000 0.207 4 K C 2.051 178.660 176.600 0.015 0.000 1.049 4 K CA 0.991 57.287 56.287 0.014 0.000 0.931 4 K CB 0.043 32.549 32.500 0.010 0.000 0.714 4 K HN 0.142 nan 8.250 nan 0.000 0.440 5 K N 0.731 121.137 120.400 0.011 0.000 2.001 5 K HA -0.062 4.308 4.320 0.083 0.000 0.208 5 K C 2.160 178.770 176.600 0.018 0.000 1.048 5 K CA 1.201 57.493 56.287 0.008 0.000 0.932 5 K CB -0.214 32.287 32.500 0.001 0.000 0.715 5 K HN 0.054 nan 8.250 nan 0.000 0.437 6 I N 1.388 121.970 120.570 0.020 0.000 2.248 6 I HA -0.298 3.921 4.170 0.083 0.000 0.248 6 I C 2.533 178.674 176.117 0.039 0.000 1.107 6 I CA 1.250 62.566 61.300 0.028 0.000 1.373 6 I CB -0.201 37.813 38.000 0.024 0.000 1.055 6 I HN 0.224 nan 8.210 nan 0.000 0.418 7 E N 1.101 121.322 120.200 0.036 0.000 2.072 7 E HA -0.228 4.172 4.350 0.083 0.000 0.191 7 E C 1.948 178.582 176.600 0.057 0.000 0.985 7 E CA 1.206 57.631 56.400 0.043 0.000 0.801 7 E CB -0.254 29.466 29.700 0.034 0.000 0.750 7 E HN 0.341 nan 8.360 nan 0.000 0.452 8 L N -0.070 121.186 121.223 0.054 0.000 2.109 8 L HA 0.008 4.397 4.340 0.083 0.000 0.207 8 L C 2.002 178.938 176.870 0.110 0.000 1.086 8 L CA 1.486 56.370 54.840 0.073 0.000 0.760 8 L CB -0.398 41.687 42.059 0.043 0.000 0.910 8 L HN 0.230 nan 8.230 nan 0.000 0.437 9 L N -1.215 120.057 121.223 0.082 0.000 2.093 9 L HA -0.148 4.242 4.340 0.083 0.000 0.208 9 L C 2.306 179.266 176.870 0.150 0.000 1.085 9 L CA 1.501 56.405 54.840 0.106 0.000 0.755 9 L CB -1.144 40.948 42.059 0.055 0.000 0.904 9 L HN 0.227 nan 8.230 nan 0.000 0.435 10 T N -1.161 113.460 114.554 0.112 0.000 2.708 10 T HA -0.169 4.231 4.350 0.083 0.000 0.266 10 T C 1.940 176.717 174.700 0.128 0.000 1.037 10 T CA 1.988 64.153 62.100 0.107 0.000 1.146 10 T CB -0.271 68.643 68.868 0.076 0.000 0.865 10 T HN 0.319 nan 8.240 nan 0.000 0.435 11 T N 0.776 115.405 114.554 0.124 0.000 2.777 11 T HA -0.056 4.344 4.350 0.083 0.000 0.266 11 T C 1.624 176.411 174.700 0.146 0.000 1.040 11 T CA 1.008 63.176 62.100 0.113 0.000 1.141 11 T CB -0.492 68.428 68.868 0.088 0.000 0.868 11 T HN 0.436 nan 8.240 nan 0.000 0.444 12 Y N 1.768 122.121 120.300 0.088 0.000 2.128 12 Y HA -0.109 4.464 4.550 0.039 0.000 0.284 12 Y C 1.991 178.028 175.900 0.228 0.000 1.154 12 Y CA 1.282 59.463 58.100 0.134 0.000 1.149 12 Y CB -0.436 38.103 38.460 0.132 0.000 0.976 12 Y HN 0.109 nan 8.280 nan 0.000 0.505 13 L N -0.210 121.235 121.223 0.370 0.000 2.201 13 L HA -0.184 4.206 4.340 0.083 0.000 0.212 13 L C 2.550 179.566 176.870 0.243 0.000 1.105 13 L CA 1.371 56.405 54.840 0.324 0.000 0.775 13 L CB -0.761 41.438 42.059 0.234 0.000 0.913 13 L HN 0.348 nan 8.230 nan 0.000 0.440 14 S N -0.314 115.488 115.700 0.170 0.000 2.547 14 S HA -0.041 4.479 4.470 0.083 0.000 0.235 14 S C 1.700 176.398 174.600 0.164 0.000 0.980 14 S CA 0.526 58.827 58.200 0.168 0.000 0.941 14 S CB -0.380 62.895 63.200 0.125 0.000 0.763 14 S HN 0.444 nan 8.310 nan 0.000 0.532 15 L N -1.022 120.213 121.223 0.019 0.000 2.375 15 L HA 0.274 4.664 4.340 0.083 0.000 0.215 15 L C 0.310 177.096 176.870 -0.140 0.000 1.108 15 L CA 0.185 54.914 54.840 -0.184 0.000 0.830 15 L CB -0.307 41.447 42.059 -0.507 0.000 0.959 15 L HN 0.293 nan 8.230 nan 0.000 0.457 16 Y N -0.225 120.133 120.300 0.097 0.000 2.403 16 Y HA 0.502 5.079 4.550 0.045 0.000 0.323 16 Y C 0.032 175.971 175.900 0.065 0.000 1.226 16 Y CA -0.694 57.460 58.100 0.090 0.000 1.235 16 Y CB 1.705 40.176 38.460 0.019 0.000 1.248 16 Y HN -0.211 nan 8.280 nan 0.000 0.489 17 I N 1.374 122.040 120.570 0.160 0.000 2.608 17 I HA 0.261 4.480 4.170 0.083 0.000 0.295 17 I C -0.857 175.253 176.117 -0.012 0.000 1.049 17 I CA -1.005 60.237 61.300 -0.096 0.000 1.063 17 I CB 1.391 39.215 38.000 -0.293 0.000 1.248 17 I HN 0.626 nan 8.210 nan 0.000 0.424 18 D N 5.855 126.236 120.400 -0.031 0.000 2.658 18 D HA -0.183 4.507 4.640 0.083 0.000 0.230 18 D C 1.309 177.655 176.300 0.077 0.000 1.118 18 D CA 0.642 54.685 54.000 0.070 0.000 0.848 18 D CB 0.659 41.488 40.800 0.049 0.000 1.160 18 D HN 0.566 nan 8.370 nan 0.000 0.497 19 H N 2.783 121.855 119.070 0.004 0.000 2.524 19 H HA -0.090 4.518 4.556 0.088 0.000 0.282 19 H C 1.339 176.675 175.328 0.013 0.000 1.016 19 H CA 1.638 57.682 56.048 -0.006 0.000 1.270 19 H CB -0.393 29.376 29.762 0.012 0.000 1.394 19 H HN 0.705 nan 8.280 nan 0.000 0.568 20 H N 1.121 119.839 119.070 -0.587 0.000 2.431 20 H HA 0.060 4.665 4.556 0.081 0.000 0.295 20 H C 1.657 176.865 175.328 -0.199 0.000 1.038 20 H CA 1.881 57.641 56.048 -0.480 0.000 1.360 20 H CB 0.103 29.618 29.762 -0.411 0.000 1.433 20 H HN 0.217 nan 8.280 nan 0.000 0.536 21 T N 0.292 114.724 114.554 -0.202 0.000 2.746 21 T HA -0.143 4.257 4.350 0.083 0.000 0.267 21 T C 2.143 176.773 174.700 -0.118 0.000 1.039 21 T CA 1.462 63.467 62.100 -0.158 0.000 1.142 21 T CB -0.454 68.384 68.868 -0.050 0.000 0.866 21 T HN 0.134 nan 8.240 nan 0.000 0.444 22 V N 2.019 121.821 119.914 -0.186 0.000 2.231 22 V HA -0.161 4.008 4.120 0.083 0.000 0.248 22 V C 2.573 178.626 176.094 -0.067 0.000 1.054 22 V CA 1.445 63.657 62.300 -0.146 0.000 1.015 22 V CB -0.757 30.954 31.823 -0.186 0.000 0.638 22 V HN 0.381 nan 8.190 nan 0.000 0.444 23 L N 0.203 121.341 121.223 -0.143 0.000 2.083 23 L HA -0.109 4.280 4.340 0.083 0.000 0.209 23 L C 2.668 179.445 176.870 -0.155 0.000 1.083 23 L CA 2.304 57.063 54.840 -0.134 0.000 0.752 23 L CB -1.930 40.041 42.059 -0.148 0.000 0.899 23 L HN 0.438 nan 8.230 nan 0.000 0.433 24 A N -0.750 121.909 122.820 -0.267 0.000 2.234 24 A HA -0.173 4.197 4.320 0.083 0.000 0.216 24 A C 1.040 178.557 177.584 -0.112 0.000 1.167 24 A CA 1.035 52.913 52.037 -0.265 0.000 0.698 24 A CB -0.629 18.111 19.000 -0.433 0.000 0.779 24 A HN 0.469 nan 8.150 nan 0.000 0.475 31 G N 3.640 112.368 108.800 -0.121 0.000 2.172 31 G HA2 -0.221 3.789 3.960 0.083 0.000 0.244 31 G HA3 -0.221 3.789 3.960 0.083 0.000 0.244 31 G C 0.236 175.031 174.900 -0.174 0.000 0.743 31 G CA 0.938 45.964 45.100 -0.124 0.000 1.146 31 G HN 1.160 nan 8.290 nan 0.000 0.327 32 K N 0.536 120.755 120.400 -0.303 0.000 2.477 32 K HA 0.322 4.692 4.320 0.083 0.000 0.208 32 K C -0.350 176.045 176.600 -0.341 0.000 1.117 32 K CA -0.548 55.535 56.287 -0.339 0.000 1.039 32 K CB 0.785 33.037 32.500 -0.412 0.000 0.937 32 K HN 0.296 nan 8.250 nan 0.000 0.570 33 Y N 1.029 121.268 120.300 -0.101 0.000 2.341 33 Y HA 0.415 5.018 4.550 0.088 0.000 0.337 33 Y C -0.373 175.443 175.900 -0.140 0.000 1.014 33 Y CA -1.690 56.342 58.100 -0.113 0.000 1.111 33 Y CB 2.174 40.593 38.460 -0.068 0.000 1.194 33 Y HN -0.254 nan 8.280 nan 0.000 0.462 34 V N 4.812 124.704 119.914 -0.036 0.000 2.289 34 V HA 0.240 4.410 4.120 0.083 0.000 0.272 34 V C -0.096 176.040 176.094 0.070 0.000 1.026 34 V CA -0.986 61.276 62.300 -0.065 0.000 0.807 34 V CB 0.678 32.340 31.823 -0.268 0.000 1.044 34 V HN 0.584 nan 8.190 nan 0.000 0.443 35 V N 5.844 125.802 119.914 0.073 0.000 3.032 35 V HA 0.137 4.306 4.120 0.083 0.000 0.307 35 V C 0.169 176.340 176.094 0.130 0.000 1.097 35 V CA 0.378 62.728 62.300 0.083 0.000 1.191 35 V CB 0.961 32.796 31.823 0.019 0.000 0.964 35 V HN 0.611 nan 8.190 nan 0.000 0.494 36 L N 3.325 124.634 121.223 0.142 0.000 2.441 36 L HA 0.422 4.812 4.340 0.083 0.000 0.270 36 L C -0.653 176.301 176.870 0.140 0.000 0.973 36 L CA -0.532 54.382 54.840 0.123 0.000 0.842 36 L CB 1.959 44.071 42.059 0.088 0.000 1.239 36 L HN 0.574 nan 8.230 nan 0.000 0.406 37 D N 2.727 123.209 120.400 0.136 0.000 2.316 37 D HA 0.193 4.882 4.640 0.083 0.000 0.245 37 D C 0.574 176.905 176.300 0.052 0.000 1.171 37 D CA -0.107 53.986 54.000 0.155 0.000 0.856 37 D CB 1.944 42.840 40.800 0.159 0.000 1.090 37 D HN 0.340 nan 8.370 nan 0.000 0.476 38 V N 2.258 122.178 119.914 0.011 0.000 3.319 38 V HA 0.266 4.435 4.120 0.083 0.000 0.317 38 V C 0.723 176.790 176.094 -0.045 0.000 1.411 38 V CA -0.501 61.786 62.300 -0.022 0.000 1.112 38 V CB -0.714 31.093 31.823 -0.026 0.000 1.031 38 V HN 0.410 nan 8.190 nan 0.000 0.448 39 R N 1.186 121.647 120.500 -0.065 0.000 2.500 39 R HA 0.528 4.918 4.340 0.083 0.000 0.275 39 R C -0.604 175.670 176.300 -0.043 0.000 1.051 39 R CA -0.571 55.486 56.100 -0.071 0.000 1.088 39 R CB 0.409 30.642 30.300 -0.113 0.000 1.063 39 R HN 0.354 nan 8.270 nan 0.000 0.511 51 K N 3.276 123.664 120.400 -0.019 0.000 2.559 51 K HA 0.270 4.640 4.320 0.083 0.000 0.279 51 K C 1.253 177.845 176.600 -0.012 0.000 0.967 51 K CA 1.522 57.805 56.287 -0.006 0.000 1.000 51 K CB 0.255 32.753 32.500 -0.004 0.000 0.890 51 K HN 0.966 nan 8.250 nan 0.000 0.501 52 G N 0.487 109.287 108.800 -0.000 0.000 2.241 52 G HA2 -0.306 3.704 3.960 0.083 0.000 0.244 52 G HA3 -0.306 3.704 3.960 0.083 0.000 0.244 52 G C 0.149 175.055 174.900 0.011 0.000 0.998 52 G CA -0.041 45.059 45.100 0.001 0.000 0.621 52 G HN 0.869 nan 8.290 nan 0.000 0.519 53 A N 0.789 123.616 122.820 0.012 0.000 2.409 53 A HA 0.656 5.026 4.320 0.083 0.000 0.267 53 A C 0.569 178.185 177.584 0.053 0.000 1.127 53 A CA -0.104 51.954 52.037 0.034 0.000 0.795 53 A CB 0.070 19.091 19.000 0.036 0.000 1.061 53 A HN 0.737 nan 8.150 nan 0.000 0.502 54 I N 2.892 123.500 120.570 0.062 0.000 2.452 54 I HA 0.233 4.452 4.170 0.083 0.000 0.287 54 I C 1.168 177.318 176.117 0.056 0.000 1.079 54 I CA -0.064 61.270 61.300 0.057 0.000 1.387 54 I CB 0.853 38.893 38.000 0.066 0.000 1.404 54 I HN 0.780 nan 8.210 nan 0.000 0.522 58 A N 1.733 124.530 122.820 -0.039 0.000 1.940 58 A HA -0.213 4.157 4.320 0.083 0.000 0.219 58 A C 1.741 179.302 177.584 -0.039 0.000 1.176 58 A CA 2.148 54.160 52.037 -0.043 0.000 0.631 58 A CB -0.539 18.437 19.000 -0.039 0.000 0.814 58 A HN 0.723 nan 8.150 nan 0.000 0.446 59 K N -0.979 119.402 120.400 -0.032 0.000 2.147 59 K HA -0.154 4.215 4.320 0.083 0.000 0.205 59 K C 0.283 176.866 176.600 -0.028 0.000 1.049 59 K CA 1.648 57.919 56.287 -0.027 0.000 0.936 59 K CB -0.272 32.215 32.500 -0.022 0.000 0.722 59 K HN 0.349 nan 8.250 nan 0.000 0.446 60 D N 0.584 120.964 120.400 -0.032 0.000 2.369 60 D HA 0.004 4.694 4.640 0.083 0.000 0.211 60 D C 1.595 177.867 176.300 -0.047 0.000 1.077 60 D CA 0.014 53.994 54.000 -0.034 0.000 0.842 60 D CB 0.322 41.105 40.800 -0.029 0.000 0.947 60 D HN 0.099 nan 8.370 nan 0.000 0.509 61 L N 1.317 122.505 121.223 -0.058 0.000 2.201 61 L HA 0.014 4.404 4.340 0.083 0.000 0.212 61 L C 1.914 178.733 176.870 -0.084 0.000 1.105 61 L CA 1.243 56.030 54.840 -0.087 0.000 0.775 61 L CB -0.307 41.694 42.059 -0.096 0.000 0.913 61 L HN -0.070 nan 8.230 nan 0.000 0.440 62 A N -2.376 120.411 122.820 -0.055 0.000 2.218 62 A HA 0.062 4.432 4.320 0.083 0.000 0.209 62 A C 1.841 179.408 177.584 -0.029 0.000 1.168 62 A CA 1.201 53.215 52.037 -0.039 0.000 0.804 62 A CB -0.517 18.467 19.000 -0.027 0.000 0.834 62 A HN 0.458 nan 8.150 nan 0.000 0.482 63 T N -1.261 113.273 114.554 -0.033 0.000 3.001 63 T HA 0.148 4.547 4.350 0.083 0.000 0.251 63 T C 1.336 176.019 174.700 -0.029 0.000 1.040 63 T CA 0.176 62.262 62.100 -0.024 0.000 0.985 63 T CB 0.161 69.017 68.868 -0.020 0.000 1.011 63 T HN 0.481 nan 8.240 nan 0.000 0.509 64 R N 0.085 120.557 120.500 -0.048 0.000 2.543 64 R HA 0.409 4.798 4.340 0.083 0.000 0.323 64 R C 1.325 177.573 176.300 -0.088 0.000 1.002 64 R CA -0.172 55.894 56.100 -0.057 0.000 1.106 64 R CB -0.115 30.146 30.300 -0.065 0.000 1.280 64 R HN 0.129 nan 8.270 nan 0.000 0.549 65 I N 0.860 121.382 120.570 -0.080 0.000 2.657 65 I HA -0.126 4.094 4.170 0.083 0.000 0.261 65 I C 1.811 177.915 176.117 -0.022 0.000 1.212 65 I CA 1.316 62.559 61.300 -0.095 0.000 1.453 65 I CB -0.030 37.968 38.000 -0.003 0.000 1.092 65 I HN 0.237 nan 8.210 nan 0.000 0.452 66 G N -0.769 108.033 108.800 0.003 0.000 2.572 66 G HA2 -0.122 3.888 3.960 0.083 0.000 0.216 66 G HA3 -0.122 3.888 3.960 0.083 0.000 0.216 66 G C 1.444 176.364 174.900 0.033 0.000 1.133 66 G CA 0.256 45.382 45.100 0.043 0.000 0.791 66 G HN 0.484 nan 8.290 nan 0.000 0.538 67 E N -0.313 119.877 120.200 -0.017 0.000 2.371 67 E HA 0.143 4.543 4.350 0.083 0.000 0.194 67 E C 0.542 177.138 176.600 -0.006 0.000 1.012 67 E CA -0.320 56.074 56.400 -0.010 0.000 0.860 67 E CB 0.098 29.780 29.700 -0.031 0.000 0.811 67 E HN 0.354 nan 8.360 nan 0.000 0.502 68 L N 1.544 122.708 121.223 -0.098 0.000 2.439 68 L HA 0.124 4.514 4.340 0.083 0.000 0.269 68 L C 0.169 177.175 176.870 0.227 0.000 1.179 68 L CA -0.358 54.393 54.840 -0.149 0.000 0.828 68 L CB 0.264 41.727 42.059 -0.994 0.000 1.106 68 L HN -0.070 nan 8.230 nan 0.000 0.467 69 D N 2.666 123.317 120.400 0.420 0.000 2.392 69 D HA 0.270 4.960 4.640 0.083 0.000 0.228 69 D C -1.842 174.762 176.300 0.507 0.000 1.074 69 D CA -2.091 52.131 54.000 0.371 0.000 0.838 69 D CB 1.670 42.595 40.800 0.209 0.000 1.067 69 D HN 0.118 nan 8.370 nan 0.000 0.511 70 P HA -0.144 nan 4.420 nan 0.000 0.221 70 P C 0.569 177.985 177.300 0.193 0.000 1.141 70 P CA 1.107 64.373 63.100 0.276 0.000 0.794 70 P CB 0.307 32.022 31.700 0.024 0.000 0.764 71 A N -1.827 121.087 122.820 0.157 0.000 1.984 71 A HA 0.010 4.380 4.320 0.083 0.000 0.214 71 A C 1.097 178.709 177.584 0.046 0.000 1.173 71 A CA 0.724 52.807 52.037 0.077 0.000 0.673 71 A CB -0.277 18.748 19.000 0.041 0.000 0.830 71 A HN -0.028 nan 8.150 nan 0.000 0.453 72 K N 1.782 122.196 120.400 0.024 0.000 2.350 72 K HA 0.271 4.640 4.320 0.083 0.000 0.279 72 K C -0.700 175.801 176.600 -0.164 0.000 1.027 72 K CA 0.221 56.411 56.287 -0.161 0.000 0.969 72 K CB 0.438 32.711 32.500 -0.378 0.000 0.954 72 K HN 0.155 nan 8.250 nan 0.000 0.474 73 T N 4.051 118.542 114.554 -0.105 0.000 2.727 73 T HA 0.238 4.638 4.350 0.083 0.000 0.298 73 T C -0.200 174.523 174.700 0.038 0.000 0.942 73 T CA -0.294 61.873 62.100 0.111 0.000 0.997 73 T CB -0.165 68.892 68.868 0.314 0.000 0.917 73 T HN 0.174 nan 8.240 nan 0.000 0.487 74 Y N 1.838 122.243 120.300 0.175 0.000 2.299 74 Y HA 0.464 5.062 4.550 0.081 0.000 0.326 74 Y C 0.392 176.351 175.900 0.098 0.000 1.164 74 Y CA -0.716 57.443 58.100 0.098 0.000 1.234 74 Y CB 0.898 39.351 38.460 -0.012 0.000 1.219 74 Y HN 0.269 nan 8.280 nan 0.000 0.497 75 V N 4.233 124.272 119.914 0.209 0.000 2.444 75 V HA 0.384 4.554 4.120 0.083 0.000 0.294 75 V C -0.697 175.472 176.094 0.125 0.000 1.022 75 V CA -1.066 61.305 62.300 0.118 0.000 0.850 75 V CB 1.546 33.368 31.823 -0.001 0.000 0.992 75 V HN 0.591 nan 8.190 nan 0.000 0.426 76 V N 2.650 122.627 119.914 0.105 0.000 2.509 76 V HA 0.550 4.719 4.120 0.083 0.000 0.284 76 V C -0.650 175.550 176.094 0.177 0.000 1.047 76 V CA -0.721 61.642 62.300 0.105 0.000 0.952 76 V CB 1.095 32.941 31.823 0.038 0.000 0.988 76 V HN 0.812 nan 8.190 nan 0.000 0.469 77 Y N 2.916 123.231 120.300 0.025 0.000 2.331 77 Y HA 0.651 5.250 4.550 0.082 0.000 0.338 77 Y C -0.304 175.612 175.900 0.027 0.000 0.992 77 Y CA -0.439 57.680 58.100 0.032 0.000 1.121 77 Y CB 1.692 40.170 38.460 0.031 0.000 1.184 77 Y HN 0.979 nan 8.280 nan 0.000 0.469 85 L N 2.427 123.641 121.223 -0.014 0.000 2.027 85 L HA 0.367 4.757 4.340 0.083 0.000 0.206 85 L C 2.597 179.448 176.870 -0.032 0.000 1.074 85 L CA 2.417 57.241 54.840 -0.027 0.000 0.745 85 L CB -0.711 41.327 42.059 -0.035 0.000 0.898 85 L HN 0.508 nan 8.230 nan 0.000 0.433 86 G N -0.804 107.979 108.800 -0.029 0.000 2.432 86 G HA2 -0.198 3.812 3.960 0.083 0.000 0.219 86 G HA3 -0.198 3.812 3.960 0.083 0.000 0.219 86 G C 1.596 176.467 174.900 -0.049 0.000 1.135 86 G CA 0.482 45.564 45.100 -0.030 0.000 0.767 86 G HN 0.222 nan 8.290 nan 0.000 0.550 87 K N 0.354 120.727 120.400 -0.045 0.000 2.031 87 K HA -0.033 4.337 4.320 0.083 0.000 0.205 87 K C 2.739 179.306 176.600 -0.056 0.000 1.049 87 K CA 1.438 57.686 56.287 -0.064 0.000 0.939 87 K CB -1.001 31.479 32.500 -0.034 0.000 0.717 87 K HN 0.239 nan 8.250 nan 0.000 0.438 88 T N 1.936 116.466 114.554 -0.039 0.000 2.684 88 T HA -0.182 4.218 4.350 0.083 0.000 0.267 88 T C 2.055 176.728 174.700 -0.045 0.000 1.036 88 T CA 1.730 63.808 62.100 -0.036 0.000 1.148 88 T CB -0.374 68.477 68.868 -0.029 0.000 0.863 88 T HN 0.334 nan 8.240 nan 0.000 0.436 89 A N 1.383 124.174 122.820 -0.049 0.000 1.892 89 A HA -0.091 4.279 4.320 0.083 0.000 0.218 89 A C 2.290 179.834 177.584 -0.066 0.000 1.188 89 A CA 1.702 53.704 52.037 -0.058 0.000 0.631 89 A CB -0.984 17.984 19.000 -0.052 0.000 0.822 89 A HN 0.403 nan 8.150 nan 0.000 0.447 90 L N -0.812 120.369 121.223 -0.071 0.000 2.017 90 L HA -0.138 4.251 4.340 0.083 0.000 0.208 90 L C 2.308 179.134 176.870 -0.073 0.000 1.073 90 L CA 2.200 56.989 54.840 -0.085 0.000 0.745 90 L CB -0.629 41.353 42.059 -0.128 0.000 0.894 90 L HN 0.399 nan 8.230 nan 0.000 0.432 91 L N -1.271 119.912 121.223 -0.065 0.000 2.042 91 L HA -0.172 4.218 4.340 0.083 0.000 0.210 91 L C 2.372 179.224 176.870 -0.030 0.000 1.076 91 L CA 1.863 56.674 54.840 -0.048 0.000 0.749 91 L CB -0.728 41.307 42.059 -0.040 0.000 0.893 91 L HN 0.119 nan 8.230 nan 0.000 0.432 92 V N -0.320 119.575 119.914 -0.031 0.000 2.255 92 V HA -0.335 3.835 4.120 0.083 0.000 0.247 92 V C 2.572 178.673 176.094 0.010 0.000 1.051 92 V CA 2.218 64.507 62.300 -0.019 0.000 1.018 92 V CB -0.582 31.218 31.823 -0.040 0.000 0.641 92 V HN 0.459 nan 8.190 nan 0.000 0.445 93 L N -0.768 120.449 121.223 -0.010 0.000 1.970 93 L HA -0.210 4.179 4.340 0.083 0.000 0.212 93 L C 2.416 179.376 176.870 0.150 0.000 1.071 93 L CA 1.748 56.620 54.840 0.054 0.000 0.751 93 L CB -0.653 41.385 42.059 -0.034 0.000 0.889 93 L HN 0.269 nan 8.230 nan 0.000 0.432 94 L N -1.124 120.125 121.223 0.043 0.000 2.079 94 L HA -0.213 4.176 4.340 0.083 0.000 0.210 94 L C 2.674 179.551 176.870 0.013 0.000 1.081 94 L CA 1.121 55.968 54.840 0.012 0.000 0.752 94 L CB -0.653 41.375 42.059 -0.052 0.000 0.896 94 L HN 0.206 nan 8.230 nan 0.000 0.433 95 S N -0.024 115.684 115.700 0.014 0.000 2.383 95 S HA -0.117 4.403 4.470 0.083 0.000 0.227 95 S C 2.174 176.782 174.600 0.013 0.000 1.026 95 S CA 1.127 59.330 58.200 0.005 0.000 0.981 95 S CB -0.249 62.952 63.200 0.002 0.000 0.818 95 S HN 0.498 nan 8.310 nan 0.000 0.472 96 A N 0.329 123.189 122.820 0.067 0.000 2.067 96 A HA 0.342 4.712 4.320 0.083 0.000 0.219 96 A C 1.842 179.367 177.584 -0.099 0.000 1.158 96 A CA 1.500 53.582 52.037 0.076 0.000 0.661 96 A CB -0.705 18.486 19.000 0.319 0.000 0.801 96 A HN 0.901 nan 8.150 nan 0.000 0.452 97 G N -2.974 105.766 108.800 -0.099 0.000 2.211 97 G HA2 -0.162 3.847 3.960 0.083 0.000 0.201 97 G HA3 -0.162 3.847 3.960 0.083 0.000 0.201 97 G C 0.059 174.797 174.900 -0.271 0.000 0.997 97 G CA -0.126 44.846 45.100 -0.214 0.000 0.652 97 G HN 0.300 nan 8.290 nan 0.000 0.500 98 F N 1.690 121.640 119.950 0.000 0.000 2.450 98 F HA 0.479 5.055 4.527 0.082 0.000 0.339 98 F C 1.063 176.875 175.800 0.020 0.000 1.146 98 F CA -0.014 58.012 58.000 0.042 0.000 1.267 98 F CB 0.706 39.747 39.000 0.067 0.000 1.178 98 F HN 0.080 nan 8.300 nan 0.000 0.585 99 E N 1.719 122.059 120.200 0.233 0.000 2.130 99 E HA 0.569 4.968 4.350 0.083 0.000 0.284 99 E C -1.165 175.498 176.600 0.104 0.000 1.018 99 E CA -0.404 56.054 56.400 0.096 0.000 0.817 99 E CB 0.618 30.391 29.700 0.122 0.000 1.078 99 E HN 0.709 nan 8.360 nan 0.000 0.396 100 A N 4.429 127.182 122.820 -0.113 0.000 2.527 100 A HA 0.737 5.106 4.320 0.083 0.000 0.293 100 A C -1.838 175.453 177.584 -0.489 0.000 1.117 100 A CA -0.570 51.408 52.037 -0.098 0.000 0.723 100 A CB 1.044 20.055 19.000 0.018 0.000 1.313 100 A HN 0.632 nan 8.150 nan 0.000 0.411 101 Y N -0.826 119.478 120.300 0.007 0.000 2.597 101 Y HA 0.519 5.115 4.550 0.077 0.000 0.340 101 Y C -0.167 175.683 175.900 -0.083 0.000 1.097 101 Y CA -0.545 57.518 58.100 -0.062 0.000 1.037 101 Y CB 1.966 40.395 38.460 -0.051 0.000 1.305 101 Y HN 0.807 nan 8.280 nan 0.000 0.463 102 E N 1.640 121.836 120.200 -0.007 0.000 2.197 102 E HA 0.415 4.815 4.350 0.083 0.000 0.281 102 E C -1.286 175.401 176.600 0.146 0.000 0.995 102 E CA -0.999 55.385 56.400 -0.027 0.000 0.808 102 E CB 1.060 30.589 29.700 -0.285 0.000 1.093 102 E HN 0.578 nan 8.360 nan 0.000 0.394 103 L N 4.298 125.623 121.223 0.169 0.000 2.584 103 L HA 0.206 4.596 4.340 0.083 0.000 0.272 103 L C -0.350 176.680 176.870 0.267 0.000 1.195 103 L CA 0.623 55.570 54.840 0.179 0.000 0.920 103 L CB -0.028 42.127 42.059 0.160 0.000 1.173 103 L HN 0.649 nan 8.230 nan 0.000 0.489 104 A N 0.000 122.959 122.820 0.232 0.000 2.254 104 A HA 0.000 4.370 4.320 0.083 0.000 0.244 104 A CA 0.000 52.111 52.037 0.124 0.000 0.836 104 A CB 0.000 19.027 19.000 0.045 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486