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 1m90_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.722 176.600 0.204 0.000 1.382 7 E CA 0.000 56.538 56.400 0.230 0.000 0.976 7 E CB 0.000 29.792 29.700 0.154 0.000 0.812 8 R N 0.739 121.381 120.500 0.237 0.000 2.774 8 R HA 0.534 4.874 4.340 0.000 0.000 0.279 8 R C -1.960 174.447 176.300 0.179 0.000 1.022 8 R CA -0.887 55.319 56.100 0.175 0.000 0.855 8 R CB 0.880 31.264 30.300 0.139 0.000 1.279 8 R HN 0.175 nan 8.270 nan 0.000 0.485 9 V N 1.842 121.826 119.914 0.117 0.000 2.370 9 V HA 0.524 4.644 4.120 0.000 0.000 0.283 9 V C -0.521 175.628 176.094 0.092 0.000 1.023 9 V CA -0.507 61.850 62.300 0.094 0.000 0.857 9 V CB 1.525 33.382 31.823 0.056 0.000 0.985 9 V HN 0.506 nan 8.190 nan 0.000 0.443 10 V N 3.557 123.536 119.914 0.108 0.000 2.769 10 V HA 0.504 4.624 4.120 0.000 0.000 0.312 10 V C 0.067 176.183 176.094 0.036 0.000 1.061 10 V CA -0.588 61.766 62.300 0.091 0.000 0.931 10 V CB 2.609 34.547 31.823 0.192 0.000 1.010 10 V HN 0.837 nan 8.190 nan 0.000 0.433 11 T N 5.612 120.164 114.554 -0.003 0.000 2.753 11 T HA 0.500 4.850 4.350 0.000 0.000 0.297 11 T C -0.233 174.385 174.700 -0.136 0.000 0.981 11 T CA -0.203 61.868 62.100 -0.048 0.000 0.956 11 T CB 0.104 68.951 68.868 -0.034 0.000 0.936 11 T HN 0.310 nan 8.240 nan 0.000 0.463 12 I N 6.523 126.970 120.570 -0.205 0.000 2.325 12 I HA 0.307 4.477 4.170 0.000 0.000 0.291 12 I C -2.110 173.868 176.117 -0.233 0.000 1.019 12 I CA -3.612 57.444 61.300 -0.406 0.000 1.302 12 I CB 0.565 38.334 38.000 -0.386 0.000 1.401 12 I HN 0.291 nan 8.210 nan 0.000 0.485 13 P HA 0.294 nan 4.420 nan 0.000 0.287 13 P C -0.194 177.058 177.300 -0.079 0.000 1.281 13 P CA -0.312 62.732 63.100 -0.094 0.000 0.781 13 P CB 1.533 33.206 31.700 -0.044 0.000 0.903 14 L N 3.817 125.002 121.223 -0.062 0.000 3.017 14 L HA 0.270 4.610 4.340 0.000 0.000 0.255 14 L C 2.263 179.109 176.870 -0.041 0.000 1.247 14 L CA -0.306 54.502 54.840 -0.053 0.000 1.038 14 L CB -0.331 41.690 42.059 -0.063 0.000 1.380 14 L HN 0.334 nan 8.230 nan 0.000 0.548 15 R N -1.154 119.328 120.500 -0.029 0.000 2.120 15 R HA -0.127 4.213 4.340 0.000 0.000 0.234 15 R C 0.700 176.988 176.300 -0.019 0.000 1.123 15 R CA 1.395 57.482 56.100 -0.022 0.000 0.975 15 R CB -0.339 29.953 30.300 -0.013 0.000 0.866 15 R HN 0.170 nan 8.270 nan 0.000 0.446 16 D N 1.251 121.643 120.400 -0.013 0.000 2.371 16 D HA 0.004 4.644 4.640 0.000 0.000 0.221 16 D C 1.532 177.819 176.300 -0.021 0.000 0.986 16 D CA 1.129 55.123 54.000 -0.010 0.000 0.899 16 D CB 0.197 40.999 40.800 0.004 0.000 0.902 16 D HN 0.479 nan 8.370 nan 0.000 0.530 17 A N 0.415 123.214 122.820 -0.035 0.000 2.167 17 A HA -0.067 4.253 4.320 0.000 0.000 0.214 17 A C 2.011 179.563 177.584 -0.053 0.000 1.151 17 A CA 0.360 52.365 52.037 -0.052 0.000 0.735 17 A CB -0.195 18.762 19.000 -0.073 0.000 0.802 17 A HN 0.090 nan 8.150 nan 0.000 0.467 18 R N -0.484 119.992 120.500 -0.039 0.000 2.235 18 R HA 0.066 4.406 4.340 0.000 0.000 0.213 18 R C 2.090 178.375 176.300 -0.025 0.000 1.059 18 R CA 0.792 56.872 56.100 -0.033 0.000 0.997 18 R CB -0.238 30.046 30.300 -0.025 0.000 0.884 18 R HN 0.464 nan 8.270 nan 0.000 0.462 19 A N 1.083 123.889 122.820 -0.022 0.000 2.066 19 A HA -0.091 4.229 4.320 0.000 0.000 0.218 19 A C 0.862 178.435 177.584 -0.018 0.000 1.157 19 A CA 0.459 52.487 52.037 -0.015 0.000 0.670 19 A CB -0.024 18.969 19.000 -0.011 0.000 0.804 19 A HN 0.173 nan 8.150 nan 0.000 0.453 20 E N 0.969 121.150 120.200 -0.032 0.000 2.277 20 E HA 0.364 4.714 4.350 0.000 0.000 0.274 20 E C -2.553 174.021 176.600 -0.044 0.000 1.022 20 E CA -2.730 53.644 56.400 -0.043 0.000 0.853 20 E CB 0.697 30.356 29.700 -0.068 0.000 1.086 20 E HN 0.100 nan 8.360 nan 0.000 0.397 21 P HA -0.079 nan 4.420 nan 0.000 0.262 21 P C -0.092 177.196 177.300 -0.020 0.000 1.182 21 P CA 0.098 63.209 63.100 0.019 0.000 0.761 21 P CB 0.594 32.355 31.700 0.101 0.000 0.795 22 N N 2.612 121.338 118.700 0.043 0.000 2.069 22 N HA -0.224 4.516 4.740 0.000 0.000 0.196 22 N C 1.632 177.144 175.510 0.005 0.000 1.024 22 N CA 1.651 54.711 53.050 0.017 0.000 0.869 22 N CB -0.977 37.532 38.487 0.036 0.000 1.035 22 N HN 0.680 nan 8.380 nan 0.000 0.434 23 H N 0.061 119.106 119.070 -0.042 0.000 2.568 23 H HA 0.091 4.647 4.556 0.000 0.000 0.281 23 H C 0.199 175.491 175.328 -0.061 0.000 1.028 23 H CA 0.763 56.786 56.048 -0.042 0.000 1.199 23 H CB -0.136 29.617 29.762 -0.016 0.000 1.352 23 H HN 0.227 nan 8.280 nan 0.000 0.605 24 K N 0.525 120.644 120.400 -0.469 0.000 2.536 24 K HA 0.245 4.565 4.320 0.000 0.000 0.203 24 K C 1.567 177.990 176.600 -0.294 0.000 1.063 24 K CA -0.354 55.687 56.287 -0.411 0.000 1.063 24 K CB 0.946 33.154 32.500 -0.486 0.000 0.843 24 K HN 0.060 nan 8.250 nan 0.000 0.521 25 R N 1.122 121.464 120.500 -0.263 0.000 2.097 25 R HA -0.182 4.158 4.340 0.000 0.000 0.236 25 R C 2.295 178.404 176.300 -0.319 0.000 1.135 25 R CA 1.856 57.814 56.100 -0.237 0.000 0.934 25 R CB -0.608 29.570 30.300 -0.202 0.000 0.846 25 R HN 0.226 nan 8.270 nan 0.000 0.431 26 A N 2.074 124.574 122.820 -0.534 0.000 1.894 26 A HA -0.327 3.993 4.320 0.000 0.000 0.220 26 A C 1.670 178.971 177.584 -0.472 0.000 1.237 26 A CA 2.512 54.040 52.037 -0.848 0.000 0.660 26 A CB -0.907 16.868 19.000 -2.041 0.000 0.835 26 A HN 0.351 nan 8.150 nan 0.000 0.461 27 D N -0.734 119.488 120.400 -0.296 0.000 2.092 27 D HA -0.155 4.485 4.640 0.000 0.000 0.193 27 D C 1.902 178.180 176.300 -0.038 0.000 0.994 27 D CA 1.792 55.785 54.000 -0.012 0.000 0.828 27 D CB -0.334 40.479 40.800 0.022 0.000 0.963 27 D HN 0.428 nan 8.370 nan 0.000 0.450 28 K N 0.888 121.235 120.400 -0.089 0.000 2.063 28 K HA -0.033 4.287 4.320 0.000 0.000 0.208 28 K C 1.839 178.407 176.600 -0.053 0.000 1.048 28 K CA 1.460 57.709 56.287 -0.062 0.000 0.928 28 K CB -0.692 31.762 32.500 -0.077 0.000 0.713 28 K HN 0.088 nan 8.250 nan 0.000 0.442 29 A N 0.304 123.070 122.820 -0.090 0.000 1.865 29 A HA -0.204 4.116 4.320 0.000 0.000 0.217 29 A C 2.194 179.760 177.584 -0.029 0.000 1.191 29 A CA 2.189 54.181 52.037 -0.074 0.000 0.623 29 A CB -0.665 18.262 19.000 -0.122 0.000 0.826 29 A HN 0.395 nan 8.150 nan 0.000 0.444 30 M N -0.224 119.372 119.600 -0.007 0.000 2.195 30 M HA -0.105 4.375 4.480 0.000 0.000 0.260 30 M C 1.736 178.061 176.300 0.043 0.000 1.066 30 M CA 1.386 56.719 55.300 0.054 0.000 1.089 30 M CB -0.647 32.036 32.600 0.138 0.000 1.377 30 M HN 0.477 nan 8.290 nan 0.000 0.411 31 I N -1.631 118.956 120.570 0.028 0.000 2.406 31 I HA -0.256 3.914 4.170 0.000 0.000 0.249 31 I C 1.988 178.125 176.117 0.034 0.000 1.122 31 I CA 0.668 61.985 61.300 0.029 0.000 1.431 31 I CB -0.369 37.642 38.000 0.020 0.000 1.087 31 I HN 0.223 nan 8.210 nan 0.000 0.424 32 L N 0.660 121.899 121.223 0.026 0.000 2.012 32 L HA -0.250 4.090 4.340 0.000 0.000 0.210 32 L C 2.576 179.491 176.870 0.076 0.000 1.073 32 L CA 1.660 56.526 54.840 0.044 0.000 0.748 32 L CB -0.538 41.531 42.059 0.016 0.000 0.891 32 L HN 0.210 nan 8.230 nan 0.000 0.431 33 I N -0.425 120.173 120.570 0.046 0.000 2.194 33 I HA -0.361 3.809 4.170 0.000 0.000 0.246 33 I C 2.885 179.059 176.117 0.094 0.000 1.093 33 I CA 1.467 62.800 61.300 0.056 0.000 1.355 33 I CB -0.382 37.632 38.000 0.025 0.000 1.046 33 I HN 0.299 nan 8.210 nan 0.000 0.413 34 R N 1.257 121.796 120.500 0.066 0.000 2.075 34 R HA -0.168 4.172 4.340 0.000 0.000 0.232 34 R C 2.015 178.359 176.300 0.072 0.000 1.126 34 R CA 1.552 57.684 56.100 0.053 0.000 0.963 34 R CB -0.096 30.224 30.300 0.032 0.000 0.858 34 R HN 0.427 nan 8.270 nan 0.000 0.435 35 E N -0.774 119.476 120.200 0.084 0.000 2.208 35 E HA -0.202 4.148 4.350 0.000 0.000 0.193 35 E C 1.848 178.521 176.600 0.121 0.000 0.988 35 E CA 0.685 57.131 56.400 0.078 0.000 0.828 35 E CB -0.191 29.547 29.700 0.063 0.000 0.763 35 E HN 0.501 nan 8.360 nan 0.000 0.478 36 H N 1.274 120.399 119.070 0.092 0.000 2.333 36 H HA -0.004 4.552 4.556 0.000 0.000 0.302 36 H C 2.161 177.653 175.328 0.273 0.000 1.075 36 H CA 1.037 57.200 56.048 0.192 0.000 1.348 36 H CB 0.107 29.979 29.762 0.183 0.000 1.393 36 H HN 0.116 nan 8.280 nan 0.000 0.509 37 L N 0.382 121.792 121.223 0.311 0.000 2.083 37 L HA -0.129 4.211 4.340 0.000 0.000 0.209 37 L C 3.091 180.092 176.870 0.217 0.000 1.083 37 L CA 0.940 55.939 54.840 0.266 0.000 0.752 37 L CB -0.526 41.547 42.059 0.024 0.000 0.899 37 L HN 0.256 nan 8.230 nan 0.000 0.433 38 A N 0.320 123.203 122.820 0.105 0.000 1.902 38 A HA -0.250 4.070 4.320 0.000 0.000 0.217 38 A C 2.438 180.044 177.584 0.037 0.000 1.181 38 A CA 2.068 54.140 52.037 0.058 0.000 0.623 38 A CB -0.401 18.612 19.000 0.023 0.000 0.818 38 A HN 0.383 nan 8.150 nan 0.000 0.443 39 K N -1.351 119.029 120.400 -0.033 0.000 2.007 39 K HA -0.159 4.161 4.320 0.000 0.000 0.206 39 K C 1.842 178.301 176.600 -0.235 0.000 1.047 39 K CA 1.297 57.477 56.287 -0.179 0.000 0.937 39 K CB -0.380 31.918 32.500 -0.337 0.000 0.718 39 K HN 0.591 nan 8.250 nan 0.000 0.438 40 H N -1.165 117.858 119.070 -0.079 0.000 2.521 40 H HA -0.054 4.502 4.556 0.000 0.000 0.286 40 H C 0.628 175.819 175.328 -0.230 0.000 1.034 40 H CA 0.934 56.885 56.048 -0.160 0.000 1.278 40 H CB 0.184 29.808 29.762 -0.231 0.000 1.386 40 H HN 0.215 nan 8.280 nan 0.000 0.567 41 F N 0.048 120.008 119.950 0.016 0.000 2.654 41 F HA 0.183 4.710 4.527 0.000 0.000 0.303 41 F C 0.743 176.531 175.800 -0.021 0.000 1.099 41 F CA -0.275 57.729 58.000 0.008 0.000 1.270 41 F CB 0.455 39.460 39.000 0.008 0.000 1.024 41 F HN -0.278 nan 8.300 nan 0.000 0.548 42 S N 1.018 116.763 115.700 0.074 0.000 3.356 42 S HA -0.103 4.367 4.470 0.000 0.000 0.376 42 S C -0.234 174.391 174.600 0.042 0.000 0.924 42 S CA 0.213 58.428 58.200 0.025 0.000 1.316 42 S CB -1.301 61.900 63.200 0.001 0.000 0.922 42 S HN 0.125 nan 8.310 nan 0.000 0.553 43 V N 0.764 120.703 119.914 0.041 0.000 3.188 43 V HA 0.433 4.553 4.120 0.000 0.000 0.305 43 V C -0.327 175.768 176.094 0.001 0.000 1.232 43 V CA -1.192 61.119 62.300 0.017 0.000 1.043 43 V CB 2.306 34.136 31.823 0.012 0.000 1.068 43 V HN 0.373 nan 8.190 nan 0.000 0.439 44 D N 0.872 121.265 120.400 -0.011 0.000 2.302 44 D HA 0.276 4.916 4.640 0.000 0.000 0.248 44 D C 1.173 177.464 176.300 -0.015 0.000 1.094 44 D CA -0.113 53.880 54.000 -0.012 0.000 0.897 44 D CB 1.157 41.948 40.800 -0.014 0.000 1.200 44 D HN 0.608 nan 8.370 nan 0.000 0.429 45 E N 1.227 121.421 120.200 -0.009 0.000 2.219 45 E HA -0.198 4.152 4.350 0.000 0.000 0.198 45 E C 0.625 177.217 176.600 -0.013 0.000 0.998 45 E CA 0.805 57.201 56.400 -0.006 0.000 0.818 45 E CB 0.114 29.815 29.700 0.001 0.000 0.741 45 E HN 0.493 nan 8.360 nan 0.000 0.477 46 D N 0.929 121.320 120.400 -0.015 0.000 2.178 46 D HA -0.098 4.542 4.640 0.000 0.000 0.202 46 D C 1.777 178.059 176.300 -0.030 0.000 0.974 46 D CA 1.147 55.136 54.000 -0.018 0.000 0.841 46 D CB 0.025 40.816 40.800 -0.015 0.000 0.953 46 D HN 0.193 nan 8.370 nan 0.000 0.478 47 A N 0.706 123.502 122.820 -0.039 0.000 2.208 47 A HA 0.106 4.426 4.320 0.000 0.000 0.209 47 A C 1.082 178.614 177.584 -0.088 0.000 1.161 47 A CA 0.008 52.007 52.037 -0.064 0.000 0.782 47 A CB 0.228 19.186 19.000 -0.070 0.000 0.816 47 A HN 0.007 nan 8.150 nan 0.000 0.477 48 V N 1.276 121.148 119.914 -0.070 0.000 2.455 48 V HA 0.288 4.408 4.120 0.000 0.000 0.273 48 V C 0.420 176.471 176.094 -0.071 0.000 1.045 48 V CA -0.336 61.912 62.300 -0.088 0.000 0.976 48 V CB 0.736 32.522 31.823 -0.062 0.000 0.993 48 V HN 0.589 nan 8.190 nan 0.000 0.475 49 R N 5.948 126.395 120.500 -0.087 0.000 2.343 49 R HA 0.625 4.965 4.340 0.000 0.000 0.320 49 R C -1.422 174.848 176.300 -0.051 0.000 0.956 49 R CA -0.607 55.458 56.100 -0.058 0.000 0.836 49 R CB 0.953 31.221 30.300 -0.054 0.000 1.151 49 R HN 0.696 nan 8.270 nan 0.000 0.450 50 L N 3.904 125.110 121.223 -0.029 0.000 2.265 50 L HA 0.310 4.650 4.340 0.000 0.000 0.289 50 L C -0.138 176.726 176.870 -0.010 0.000 1.033 50 L CA -0.971 53.858 54.840 -0.018 0.000 0.814 50 L CB 1.435 43.494 42.059 0.000 0.000 1.203 50 L HN 0.746 nan 8.230 nan 0.000 0.423 51 D N 4.936 125.330 120.400 -0.009 0.000 2.455 51 D HA 0.067 4.707 4.640 0.000 0.000 0.241 51 D C -1.556 174.745 176.300 0.002 0.000 1.138 51 D CA -1.053 52.945 54.000 -0.003 0.000 0.877 51 D CB 1.322 42.121 40.800 -0.000 0.000 1.187 51 D HN 0.244 nan 8.370 nan 0.000 0.451 52 P HA -0.251 nan 4.420 nan 0.000 0.218 52 P C 1.166 178.471 177.300 0.007 0.000 1.147 52 P CA 1.577 64.674 63.100 -0.006 0.000 0.827 52 P CB -0.031 31.658 31.700 -0.018 0.000 0.778 53 S N -0.743 114.963 115.700 0.010 0.000 2.365 53 S HA -0.233 4.237 4.470 0.000 0.000 0.225 53 S C 1.911 176.530 174.600 0.031 0.000 1.039 53 S CA 1.510 59.720 58.200 0.017 0.000 1.033 53 S CB -1.747 61.461 63.200 0.013 0.000 0.887 53 S HN 0.111 nan 8.310 nan 0.000 0.447 54 I N 2.733 123.321 120.570 0.030 0.000 2.163 54 I HA -0.226 3.944 4.170 0.000 0.000 0.243 54 I C 2.848 179.014 176.117 0.082 0.000 1.085 54 I CA 1.781 63.106 61.300 0.042 0.000 1.347 54 I CB -0.768 37.250 38.000 0.030 0.000 1.044 54 I HN 0.383 nan 8.210 nan 0.000 0.408 55 N N 1.214 119.967 118.700 0.088 0.000 2.043 55 N HA -0.244 4.496 4.740 0.000 0.000 0.193 55 N C 1.750 177.391 175.510 0.218 0.000 1.037 55 N CA 1.866 55.010 53.050 0.157 0.000 0.851 55 N CB -0.102 38.414 38.487 0.049 0.000 1.027 55 N HN 0.321 nan 8.380 nan 0.000 0.422 56 E N -0.422 119.841 120.200 0.105 0.000 2.110 56 E HA -0.148 4.202 4.350 0.000 0.000 0.193 56 E C 1.967 178.648 176.600 0.136 0.000 0.988 56 E CA 0.998 57.462 56.400 0.107 0.000 0.804 56 E CB -0.232 29.495 29.700 0.044 0.000 0.745 56 E HN 0.531 nan 8.360 nan 0.000 0.458 57 A N 1.627 124.508 122.820 0.101 0.000 1.865 57 A HA -0.161 4.159 4.320 0.000 0.000 0.217 57 A C 2.423 180.056 177.584 0.082 0.000 1.191 57 A CA 1.856 53.936 52.037 0.073 0.000 0.623 57 A CB -0.764 18.263 19.000 0.046 0.000 0.826 57 A HN 0.304 nan 8.150 nan 0.000 0.444 58 A N -2.276 120.607 122.820 0.106 0.000 2.015 58 A HA -0.088 4.232 4.320 0.000 0.000 0.219 58 A C 1.692 179.270 177.584 -0.010 0.000 1.163 58 A CA 1.268 53.327 52.037 0.036 0.000 0.646 58 A CB -0.686 18.329 19.000 0.025 0.000 0.806 58 A HN 0.741 nan 8.150 nan 0.000 0.448 59 W N -0.931 120.364 121.300 -0.010 0.000 3.278 59 W HA 0.458 5.118 4.660 0.000 0.000 0.308 59 W C 2.186 178.702 176.519 -0.005 0.000 1.253 59 W CA -0.117 57.223 57.345 -0.008 0.000 1.759 59 W CB -0.138 29.318 29.460 -0.007 0.000 1.093 59 W HN 0.363 nan 8.180 nan 0.000 0.648 60 A N 1.258 124.181 122.820 0.171 0.000 1.929 60 A HA -0.262 4.058 4.320 0.000 0.000 0.221 60 A C 1.823 179.455 177.584 0.079 0.000 1.211 60 A CA 1.732 53.831 52.037 0.103 0.000 0.657 60 A CB -0.519 18.517 19.000 0.061 0.000 0.827 60 A HN 0.359 nan 8.150 nan 0.000 0.462 61 R N -0.986 119.544 120.500 0.050 0.000 2.694 61 R HA 0.417 4.757 4.340 0.000 0.000 0.334 61 R C 0.594 176.913 176.300 0.033 0.000 1.143 61 R CA 0.341 56.461 56.100 0.032 0.000 1.073 61 R CB -0.171 30.132 30.300 0.006 0.000 1.366 61 R HN 0.808 nan 8.270 nan 0.000 0.577 62 G N 0.941 109.789 108.800 0.081 0.000 2.710 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.668 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.668 62 G C -0.067 174.821 174.900 -0.020 0.000 1.320 62 G CA -0.395 44.762 45.100 0.095 0.000 0.860 62 G HN 0.343 nan 8.290 nan 0.000 0.538 63 R N -0.097 120.381 120.500 -0.037 0.000 2.189 63 R HA 0.244 4.584 4.340 0.000 0.000 0.218 63 R C 2.624 178.751 176.300 -0.289 0.000 1.074 63 R CA 2.093 57.989 56.100 -0.340 0.000 0.991 63 R CB -0.329 29.901 30.300 -0.116 0.000 0.883 63 R HN 0.951 nan 8.270 nan 0.000 0.457 64 A N -0.092 122.648 122.820 -0.132 0.000 2.197 64 A HA 0.134 4.454 4.320 0.000 0.000 0.210 64 A C 0.112 177.639 177.584 -0.095 0.000 1.180 64 A CA -0.036 51.943 52.037 -0.097 0.000 0.846 64 A CB 0.356 19.346 19.000 -0.018 0.000 0.884 64 A HN 0.197 nan 8.150 nan 0.000 0.487 65 N N 1.361 120.004 118.700 -0.094 0.000 3.112 65 N HA 0.160 4.900 4.740 0.000 0.000 0.270 65 N C -0.944 174.511 175.510 -0.092 0.000 1.385 65 N CA 0.131 53.138 53.050 -0.072 0.000 0.986 65 N CB 0.865 39.330 38.487 -0.037 0.000 1.261 65 N HN 0.049 nan 8.380 nan 0.000 0.495 66 T N 2.447 116.928 114.554 -0.121 0.000 2.909 66 T HA 0.318 4.668 4.350 0.000 0.000 0.289 66 T C -1.895 172.758 174.700 -0.079 0.000 1.005 66 T CA -0.871 61.154 62.100 -0.125 0.000 1.084 66 T CB 1.195 69.963 68.868 -0.167 0.000 0.975 66 T HN 0.272 nan 8.240 nan 0.000 0.509 67 P HA 0.191 nan 4.420 nan 0.000 0.274 67 P C 0.588 177.859 177.300 -0.049 0.000 1.231 67 P CA -0.432 62.641 63.100 -0.045 0.000 0.790 67 P CB 0.848 32.528 31.700 -0.033 0.000 0.951 68 S N 0.861 116.537 115.700 -0.040 0.000 2.453 68 S HA -0.013 4.457 4.470 0.000 0.000 0.231 68 S C 0.688 175.262 174.600 -0.045 0.000 1.005 68 S CA 0.691 58.867 58.200 -0.040 0.000 0.949 68 S CB -0.301 62.881 63.200 -0.031 0.000 0.774 68 S HN 0.484 nan 8.310 nan 0.000 0.510 69 K N -0.339 120.035 120.400 -0.044 0.000 2.430 69 K HA 0.763 5.083 4.320 0.000 0.000 0.268 69 K C -1.596 174.975 176.600 -0.048 0.000 1.043 69 K CA -0.900 55.356 56.287 -0.052 0.000 0.899 69 K CB 2.064 34.537 32.500 -0.044 0.000 1.472 69 K HN 0.145 nan 8.250 nan 0.000 0.451 70 I N 0.772 121.310 120.570 -0.053 0.000 2.750 70 I HA 0.174 4.344 4.170 0.000 0.000 0.284 70 I C -1.645 174.450 176.117 -0.036 0.000 1.498 70 I CA -0.410 60.868 61.300 -0.038 0.000 1.078 70 I CB 1.472 39.452 38.000 -0.034 0.000 1.423 70 I HN 0.477 nan 8.210 nan 0.000 0.423 71 R N 5.527 126.016 120.500 -0.018 0.000 2.267 71 R HA 0.591 4.931 4.340 0.000 0.000 0.319 71 R C -1.063 175.239 176.300 0.003 0.000 1.067 71 R CA -0.316 55.780 56.100 -0.007 0.000 0.936 71 R CB 1.642 31.942 30.300 0.001 0.000 1.006 71 R HN 0.354 nan 8.270 nan 0.000 0.452 72 V N 4.239 124.161 119.914 0.014 0.000 2.588 72 V HA 0.344 4.464 4.120 0.000 0.000 0.304 72 V C -0.620 175.499 176.094 0.041 0.000 1.042 72 V CA -0.887 61.426 62.300 0.020 0.000 0.877 72 V CB 1.909 33.740 31.823 0.013 0.000 0.996 72 V HN 0.676 nan 8.190 nan 0.000 0.425 73 R N 4.735 125.252 120.500 0.028 0.000 2.207 73 R HA 0.787 5.127 4.340 0.000 0.000 0.334 73 R C -0.565 175.737 176.300 0.003 0.000 1.013 73 R CA -0.048 56.076 56.100 0.041 0.000 0.858 73 R CB 1.191 31.513 30.300 0.037 0.000 1.094 73 R HN 0.818 nan 8.270 nan 0.000 0.457 74 A N 3.080 125.896 122.820 -0.008 0.000 2.401 74 A HA 0.823 5.143 4.320 0.000 0.000 0.310 74 A C -1.340 176.191 177.584 -0.088 0.000 1.075 74 A CA -0.652 51.275 52.037 -0.184 0.000 0.746 74 A CB 1.902 20.543 19.000 -0.599 0.000 1.277 74 A HN 0.812 nan 8.150 nan 0.000 0.425 75 A N 1.238 124.008 122.820 -0.084 0.000 2.374 75 A HA 0.835 5.155 4.320 0.000 0.000 0.317 75 A C -0.205 177.390 177.584 0.018 0.000 1.094 75 A CA -0.674 51.424 52.037 0.101 0.000 0.765 75 A CB 1.110 20.253 19.000 0.238 0.000 1.268 75 A HN 1.010 nan 8.150 nan 0.000 0.438 76 R N 1.088 121.694 120.500 0.177 0.000 2.562 76 R HA 0.796 5.136 4.340 0.000 0.000 0.298 76 R C -0.993 175.420 176.300 0.188 0.000 0.961 76 R CA -0.343 55.794 56.100 0.061 0.000 0.881 76 R CB 0.885 31.327 30.300 0.236 0.000 1.159 76 R HN 1.223 nan 8.270 nan 0.000 0.450 77 F N -0.254 119.723 119.950 0.045 0.000 3.902 77 F HA 0.393 4.920 4.527 0.000 0.000 0.313 77 F C -1.055 174.758 175.800 0.022 0.000 0.939 77 F CA -0.612 57.408 58.000 0.033 0.000 0.790 77 F CB 0.056 39.072 39.000 0.027 0.000 1.773 77 F HN 0.821 nan 8.300 nan 0.000 0.444 78 E N -0.177 120.334 120.200 0.519 0.000 8.959 78 E HA -0.183 4.167 4.350 0.000 0.000 0.409 78 E C 0.076 176.759 176.600 0.137 0.000 1.446 78 E CA 1.064 57.656 56.400 0.320 0.000 2.542 78 E CB -0.422 29.440 29.700 0.270 0.000 1.118 78 E HN 0.906 nan 8.360 nan 0.000 0.379 79 E N 0.662 120.920 120.200 0.097 0.000 2.482 79 E HA 0.018 4.368 4.350 0.000 0.000 0.196 79 E C 1.310 177.931 176.600 0.034 0.000 1.047 79 E CA 1.571 58.005 56.400 0.057 0.000 0.869 79 E CB 0.144 29.872 29.700 0.048 0.000 0.836 79 E HN 0.451 nan 8.360 nan 0.000 0.520 80 E N 0.306 120.520 120.200 0.023 0.000 2.572 80 E HA 0.223 4.573 4.350 0.000 0.000 0.220 80 E C -0.239 176.355 176.600 -0.009 0.000 0.945 80 E CA 0.261 56.664 56.400 0.005 0.000 1.070 80 E CB 0.535 30.234 29.700 -0.002 0.000 1.090 80 E HN 0.259 nan 8.360 nan 0.000 0.506 81 G N 2.278 111.069 108.800 -0.016 0.000 3.153 81 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 81 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 81 G C -0.559 174.281 174.900 -0.099 0.000 0.995 81 G CA 0.189 45.265 45.100 -0.039 0.000 0.783 81 G HN 0.279 nan 8.290 nan 0.000 0.551 82 E N 0.318 120.403 120.200 -0.190 0.000 2.432 82 E HA 0.796 5.146 4.350 0.000 0.000 0.279 82 E C -0.500 175.879 176.600 -0.368 0.000 1.099 82 E CA -0.875 55.370 56.400 -0.258 0.000 0.859 82 E CB 1.058 30.581 29.700 -0.294 0.000 1.402 82 E HN 2.137 nan 8.360 nan 0.000 0.451 83 A N 1.207 123.827 122.820 -0.332 0.000 2.422 83 A HA 0.700 5.020 4.320 0.000 0.000 0.302 83 A C -1.167 176.237 177.584 -0.301 0.000 1.041 83 A CA -0.723 51.095 52.037 -0.366 0.000 0.708 83 A CB 1.019 19.782 19.000 -0.394 0.000 1.257 83 A HN 0.522 nan 8.150 nan 0.000 0.414 84 I N 2.831 123.250 120.570 -0.252 0.000 2.406 84 I HA 0.527 4.697 4.170 0.000 0.000 0.290 84 I C -0.807 175.243 176.117 -0.112 0.000 0.999 84 I CA -0.801 60.423 61.300 -0.126 0.000 1.124 84 I CB 1.868 39.859 38.000 -0.015 0.000 1.289 84 I HN 0.396 nan 8.210 nan 0.000 0.441 85 V N 5.391 125.247 119.914 -0.097 0.000 2.962 85 V HA 0.609 4.729 4.120 0.000 0.000 0.313 85 V C -0.496 175.577 176.094 -0.035 0.000 1.099 85 V CA -0.634 61.616 62.300 -0.084 0.000 0.971 85 V CB 2.210 33.963 31.823 -0.117 0.000 1.028 85 V HN 0.917 nan 8.190 nan 0.000 0.430 86 E N 1.715 121.904 120.200 -0.019 0.000 2.454 86 E HA 0.830 5.180 4.350 0.000 0.000 0.279 86 E C -0.451 176.152 176.600 0.005 0.000 1.029 86 E CA -0.921 55.478 56.400 -0.002 0.000 0.831 86 E CB 1.887 31.590 29.700 0.005 0.000 1.405 86 E HN 0.867 nan 8.360 nan 0.000 0.463 87 A N 0.476 123.301 122.820 0.010 0.000 2.364 87 A HA 0.335 4.655 4.320 0.000 0.000 0.258 87 A C -0.118 177.474 177.584 0.013 0.000 1.131 87 A CA 0.151 52.195 52.037 0.012 0.000 0.800 87 A CB 0.031 19.039 19.000 0.014 0.000 1.086 87 A HN 0.635 nan 8.150 nan 0.000 0.508 88 E N 0.000 120.208 120.200 0.013 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.408 56.400 0.014 0.000 0.976 88 E CB 0.000 29.710 29.700 0.016 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440