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 1uuj_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLSQRQRDEL NRAIADYLRS NGYEEAYSVF KKEAELDXNE ELDKKYAGLL DATA SEQUENCE EKKWTSVIRL QKKVXELESK LNEAKE 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 V HA 0.000 nan 4.120 nan 0.000 0.000 2 V C 0.000 176.104 176.094 0.017 0.000 0.000 2 V CA 0.000 62.309 62.300 0.015 0.000 0.000 2 V CB 0.000 31.831 31.823 0.013 0.000 0.000 3 L N 4.416 125.652 121.223 0.021 0.000 2.485 3 L HA 0.334 4.674 4.340 0.000 0.000 0.275 3 L C 0.995 177.878 176.870 0.022 0.000 1.207 3 L CA 0.396 55.251 54.840 0.024 0.000 0.855 3 L CB 1.157 43.235 42.059 0.031 0.000 1.114 3 L HN 0.906 nan 8.230 nan 0.000 0.485 4 S N 1.201 116.914 115.700 0.023 0.000 2.584 4 S HA -0.006 4.465 4.470 0.000 0.000 0.270 4 S C 0.635 175.249 174.600 0.022 0.000 1.346 4 S CA -0.620 57.593 58.200 0.020 0.000 1.018 4 S CB 1.302 64.515 63.200 0.022 0.000 0.899 4 S HN 0.628 nan 8.310 nan 0.000 0.542 5 Q N 1.057 120.868 119.800 0.018 0.000 2.096 5 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 5 Q C 2.297 178.311 176.000 0.023 0.000 0.982 5 Q CA 1.968 57.780 55.803 0.016 0.000 0.850 5 Q CB -0.418 28.325 28.738 0.009 0.000 0.901 5 Q HN 0.833 nan 8.270 nan 0.000 0.422 6 R N -0.727 119.788 120.500 0.026 0.000 2.094 6 R HA -0.208 4.132 4.340 0.000 0.000 0.239 6 R C 2.055 178.383 176.300 0.048 0.000 1.137 6 R CA 1.819 57.941 56.100 0.036 0.000 0.943 6 R CB -0.124 30.197 30.300 0.036 0.000 0.850 6 R HN 0.253 nan 8.270 nan 0.000 0.433 7 Q N 0.136 119.964 119.800 0.046 0.000 2.119 7 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 7 Q C 2.086 178.120 176.000 0.058 0.000 0.972 7 Q CA 1.497 57.333 55.803 0.056 0.000 0.847 7 Q CB -0.252 28.515 28.738 0.047 0.000 0.903 7 Q HN 0.228 nan 8.270 nan 0.000 0.433 8 R N 1.113 121.640 120.500 0.045 0.000 2.096 8 R HA -0.114 4.226 4.340 0.000 0.000 0.235 8 R C 1.371 177.696 176.300 0.043 0.000 1.127 8 R CA 1.661 57.788 56.100 0.045 0.000 0.968 8 R CB -0.288 30.031 30.300 0.032 0.000 0.861 8 R HN 0.112 nan 8.270 nan 0.000 0.440 9 D N 0.265 120.684 120.400 0.031 0.000 2.144 9 D HA -0.132 4.508 4.640 0.000 0.000 0.200 9 D C 1.582 177.887 176.300 0.008 0.000 0.978 9 D CA 1.350 55.358 54.000 0.012 0.000 0.833 9 D CB -0.074 40.734 40.800 0.013 0.000 0.961 9 D HN 0.478 nan 8.370 nan 0.000 0.470 10 E N -0.003 120.236 120.200 0.065 0.000 2.072 10 E HA -0.127 4.223 4.350 0.000 0.000 0.191 10 E C 2.022 178.685 176.600 0.105 0.000 0.985 10 E CA 0.239 56.721 56.400 0.137 0.000 0.801 10 E CB -0.043 29.782 29.700 0.210 0.000 0.750 10 E HN 0.090 nan 8.360 nan 0.000 0.452 11 L N 1.799 123.079 121.223 0.095 0.000 2.046 11 L HA -0.176 4.165 4.340 0.000 0.000 0.208 11 L C 1.571 178.495 176.870 0.090 0.000 1.077 11 L CA 1.770 56.666 54.840 0.094 0.000 0.747 11 L CB -0.510 41.600 42.059 0.084 0.000 0.896 11 L HN 0.009 nan 8.230 nan 0.000 0.432 12 N N -0.028 118.733 118.700 0.102 0.000 2.166 12 N HA -0.144 4.596 4.740 0.000 0.000 0.186 12 N C 1.953 177.559 175.510 0.160 0.000 1.019 12 N CA 1.386 54.569 53.050 0.221 0.000 0.856 12 N CB -0.247 38.331 38.487 0.151 0.000 0.993 12 N HN 0.414 nan 8.380 nan 0.000 0.426 13 R N 0.475 120.916 120.500 -0.098 0.000 2.092 13 R HA 0.083 4.424 4.340 0.000 0.000 0.231 13 R C 2.137 178.283 176.300 -0.258 0.000 1.119 13 R CA 1.112 57.004 56.100 -0.347 0.000 0.970 13 R CB -0.238 29.470 30.300 -0.986 0.000 0.864 13 R HN 0.172 nan 8.270 nan 0.000 0.440 14 A N 1.215 123.971 122.820 -0.105 0.000 1.902 14 A HA -0.133 4.187 4.320 0.000 0.000 0.217 14 A C 2.113 179.773 177.584 0.127 0.000 1.181 14 A CA 1.162 53.290 52.037 0.151 0.000 0.623 14 A CB -0.420 18.720 19.000 0.232 0.000 0.818 14 A HN 0.167 nan 8.150 nan 0.000 0.443 15 I N -0.317 120.297 120.570 0.074 0.000 2.179 15 I HA -0.269 3.901 4.170 0.000 0.000 0.242 15 I C 3.010 179.172 176.117 0.074 0.000 1.088 15 I CA 0.997 62.286 61.300 -0.018 0.000 1.357 15 I CB -0.409 37.455 38.000 -0.227 0.000 1.051 15 I HN 0.359 nan 8.210 nan 0.000 0.409 16 A N 0.348 123.312 122.820 0.239 0.000 1.865 16 A HA -0.315 4.005 4.320 0.000 0.000 0.217 16 A C 2.155 179.917 177.584 0.297 0.000 1.191 16 A CA 2.317 54.621 52.037 0.446 0.000 0.623 16 A CB -0.789 18.522 19.000 0.519 0.000 0.826 16 A HN 0.434 nan 8.150 nan 0.000 0.444 17 D N -1.898 118.614 120.400 0.187 0.000 2.117 17 D HA -0.188 4.452 4.640 0.000 0.000 0.197 17 D C 1.742 178.073 176.300 0.052 0.000 0.987 17 D CA 1.615 55.670 54.000 0.091 0.000 0.829 17 D CB -0.273 40.628 40.800 0.167 0.000 0.961 17 D HN 0.549 nan 8.370 nan 0.000 0.460 18 Y N 1.362 121.668 120.300 0.010 0.000 2.128 18 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 18 Y C 2.331 178.239 175.900 0.013 0.000 1.154 18 Y CA 1.577 59.678 58.100 0.002 0.000 1.149 18 Y CB -0.507 37.947 38.460 -0.011 0.000 0.976 18 Y HN -0.057 nan 8.280 nan 0.000 0.505 19 L N -0.017 121.248 121.223 0.069 0.000 2.046 19 L HA -0.233 4.107 4.340 0.000 0.000 0.208 19 L C 2.829 179.610 176.870 -0.148 0.000 1.077 19 L CA 1.823 56.705 54.840 0.070 0.000 0.747 19 L CB -0.639 41.544 42.059 0.206 0.000 0.896 19 L HN 0.182 nan 8.230 nan 0.000 0.432 20 R N 0.265 120.520 120.500 -0.408 0.000 2.066 20 R HA -0.151 4.189 4.340 0.000 0.000 0.232 20 R C 2.547 178.617 176.300 -0.383 0.000 1.131 20 R CA 1.821 57.532 56.100 -0.649 0.000 0.955 20 R CB -0.136 29.470 30.300 -1.156 0.000 0.851 20 R HN 0.454 nan 8.270 nan 0.000 0.432 21 S N -0.266 115.244 115.700 -0.316 0.000 2.461 21 S HA 0.022 4.492 4.470 0.000 0.000 0.228 21 S C 1.227 175.647 174.600 -0.299 0.000 1.005 21 S CA 0.585 58.638 58.200 -0.245 0.000 0.942 21 S CB -0.033 63.074 63.200 -0.155 0.000 0.776 21 S HN 0.357 nan 8.310 nan 0.000 0.514 22 N N 0.897 119.333 118.700 -0.440 0.000 2.230 22 N HA 0.214 4.954 4.740 0.000 0.000 0.202 22 N C 1.022 176.111 175.510 -0.702 0.000 1.119 22 N CA 0.670 53.384 53.050 -0.559 0.000 0.851 22 N CB 0.865 38.885 38.487 -0.778 0.000 0.990 22 N HN 0.671 nan 8.380 nan 0.000 0.497 23 G N 0.830 109.311 108.800 -0.531 0.000 2.176 23 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 23 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 23 G C -0.359 174.283 174.900 -0.430 0.000 0.986 23 G CA -0.356 44.462 45.100 -0.470 0.000 0.643 23 G HN 0.339 nan 8.290 nan 0.000 0.522 24 Y N 2.146 122.372 120.300 -0.124 0.000 2.724 24 Y HA 0.394 4.944 4.550 -0.000 0.000 0.354 24 Y C 1.674 177.579 175.900 0.009 0.000 1.270 24 Y CA -0.438 57.629 58.100 -0.055 0.000 1.902 24 Y CB 0.108 38.531 38.460 -0.062 0.000 1.981 24 Y HN 0.166 nan 8.280 nan 0.000 0.428 25 E N 0.431 120.693 120.200 0.103 0.000 2.107 25 E HA -0.130 4.220 4.350 0.000 0.000 0.191 25 E C 1.516 178.228 176.600 0.186 0.000 0.982 25 E CA 0.788 57.275 56.400 0.144 0.000 0.809 25 E CB 0.217 29.960 29.700 0.071 0.000 0.756 25 E HN 0.600 nan 8.360 nan 0.000 0.459 26 E N 1.069 121.350 120.200 0.136 0.000 2.072 26 E HA -0.094 4.256 4.350 0.000 0.000 0.191 26 E C 2.033 178.710 176.600 0.129 0.000 0.985 26 E CA 1.106 57.572 56.400 0.111 0.000 0.801 26 E CB -0.325 29.424 29.700 0.081 0.000 0.750 26 E HN 0.212 nan 8.360 nan 0.000 0.452 27 A N 0.908 123.822 122.820 0.157 0.000 1.930 27 A HA -0.192 4.128 4.320 0.000 0.000 0.217 27 A C 2.143 179.862 177.584 0.226 0.000 1.175 27 A CA 1.303 53.429 52.037 0.149 0.000 0.627 27 A CB -0.788 18.270 19.000 0.097 0.000 0.815 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 Y N 1.011 121.385 120.300 0.124 0.000 2.097 28 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 28 Y C 2.877 178.867 175.900 0.150 0.000 1.152 28 Y CA 1.658 59.848 58.100 0.151 0.000 1.136 28 Y CB -0.843 37.678 38.460 0.102 0.000 0.975 28 Y HN 0.314 nan 8.280 nan 0.000 0.498 29 S N -0.884 114.820 115.700 0.007 0.000 2.359 29 S HA -0.179 4.291 4.470 0.000 0.000 0.224 29 S C 2.095 176.651 174.600 -0.074 0.000 1.035 29 S CA 1.824 59.955 58.200 -0.116 0.000 1.018 29 S CB -0.894 62.302 63.200 -0.006 0.000 0.876 29 S HN 0.306 nan 8.310 nan 0.000 0.448 30 V N 1.160 121.086 119.914 0.020 0.000 2.358 30 V HA -0.065 4.055 4.120 0.000 0.000 0.246 30 V C 2.061 178.184 176.094 0.049 0.000 1.047 30 V CA 1.996 64.315 62.300 0.031 0.000 1.035 30 V CB -0.908 30.950 31.823 0.058 0.000 0.658 30 V HN 0.628 nan 8.190 nan 0.000 0.452 31 F N 1.307 121.230 119.950 -0.046 0.000 2.134 31 F HA -0.142 4.385 4.527 0.000 0.000 0.299 31 F C 2.329 178.081 175.800 -0.080 0.000 1.097 31 F CA 1.696 59.672 58.000 -0.040 0.000 1.264 31 F CB -0.326 38.678 39.000 0.007 0.000 1.001 31 F HN 0.018 nan 8.300 nan 0.000 0.479 32 K N 0.228 120.498 120.400 -0.216 0.000 2.097 32 K HA -0.179 4.141 4.320 0.000 0.000 0.206 32 K C 2.053 178.478 176.600 -0.292 0.000 1.049 32 K CA 1.587 57.665 56.287 -0.348 0.000 0.933 32 K CB -0.160 32.143 32.500 -0.328 0.000 0.717 32 K HN 0.304 nan 8.250 nan 0.000 0.442 33 K N 0.984 121.261 120.400 -0.204 0.000 2.002 33 K HA -0.149 4.171 4.320 0.000 0.000 0.209 33 K C 2.062 178.568 176.600 -0.157 0.000 1.048 33 K CA 1.402 57.600 56.287 -0.148 0.000 0.930 33 K CB -0.014 32.428 32.500 -0.096 0.000 0.714 33 K HN 0.212 nan 8.250 nan 0.000 0.438 34 E N 0.477 120.579 120.200 -0.163 0.000 2.072 34 E HA -0.131 4.219 4.350 0.000 0.000 0.191 34 E C 1.878 178.350 176.600 -0.214 0.000 0.985 34 E CA 1.036 57.351 56.400 -0.143 0.000 0.801 34 E CB -0.047 29.611 29.700 -0.070 0.000 0.750 34 E HN 0.296 nan 8.360 nan 0.000 0.452 35 A N 0.874 123.446 122.820 -0.413 0.000 2.235 35 A HA -0.072 4.248 4.320 0.000 0.000 0.208 35 A C 0.163 177.563 177.584 -0.306 0.000 1.172 35 A CA 0.176 51.942 52.037 -0.451 0.000 0.786 35 A CB -0.284 18.161 19.000 -0.925 0.000 0.804 35 A HN 0.241 nan 8.150 nan 0.000 0.479 36 E N -1.767 118.282 120.200 -0.252 0.000 2.252 36 E HA -0.201 4.149 4.350 0.000 0.000 0.199 36 E C -0.754 175.745 176.600 -0.167 0.000 1.352 36 E CA 0.498 56.796 56.400 -0.170 0.000 0.682 36 E CB -1.640 27.989 29.700 -0.118 0.000 1.142 36 E HN 0.448 nan 8.360 nan 0.000 0.367 37 L N 0.932 122.034 121.223 -0.201 0.000 2.386 37 L HA 0.552 4.892 4.340 0.000 0.000 0.271 37 L C -0.605 176.187 176.870 -0.129 0.000 0.993 37 L CA -0.476 54.264 54.840 -0.167 0.000 0.819 37 L CB 1.799 43.721 42.059 -0.228 0.000 1.294 37 L HN -0.028 nan 8.230 nan 0.000 0.414 41 E N 0.043 120.280 120.200 0.063 0.000 2.110 41 E HA -0.181 4.169 4.350 0.000 0.000 0.193 41 E C 1.181 177.819 176.600 0.063 0.000 0.988 41 E CA 1.871 58.306 56.400 0.057 0.000 0.804 41 E CB -0.072 29.652 29.700 0.041 0.000 0.745 41 E HN 0.629 nan 8.360 nan 0.000 0.458 42 E N 0.072 120.311 120.200 0.064 0.000 2.031 42 E HA -0.200 4.150 4.350 0.000 0.000 0.193 42 E C 2.178 178.839 176.600 0.102 0.000 0.994 42 E CA 1.366 57.806 56.400 0.067 0.000 0.800 42 E CB -0.254 29.482 29.700 0.060 0.000 0.752 42 E HN 0.357 nan 8.360 nan 0.000 0.447 43 L N 0.995 122.303 121.223 0.141 0.000 2.046 43 L HA -0.205 4.135 4.340 0.000 0.000 0.208 43 L C 2.359 179.392 176.870 0.271 0.000 1.077 43 L CA 1.327 56.316 54.840 0.250 0.000 0.747 43 L CB -0.475 41.704 42.059 0.201 0.000 0.896 43 L HN 0.133 nan 8.230 nan 0.000 0.432 44 D N 0.285 120.787 120.400 0.170 0.000 2.116 44 D HA -0.193 4.448 4.640 0.000 0.000 0.193 44 D C 2.215 178.586 176.300 0.119 0.000 0.998 44 D CA 1.318 55.400 54.000 0.137 0.000 0.836 44 D CB -0.062 40.790 40.800 0.086 0.000 0.951 44 D HN 0.257 nan 8.370 nan 0.000 0.449 45 K N 0.326 120.779 120.400 0.087 0.000 2.062 45 K HA -0.084 4.236 4.320 0.000 0.000 0.205 45 K C 2.088 178.709 176.600 0.035 0.000 1.051 45 K CA 0.638 56.956 56.287 0.051 0.000 0.941 45 K CB -0.009 32.511 32.500 0.032 0.000 0.719 45 K HN 0.030 nan 8.250 nan 0.000 0.440 46 K N 0.193 120.611 120.400 0.030 0.000 2.097 46 K HA -0.149 4.171 4.320 0.000 0.000 0.206 46 K C 1.220 177.677 176.600 -0.238 0.000 1.049 46 K CA 1.429 57.654 56.287 -0.104 0.000 0.933 46 K CB 0.033 32.453 32.500 -0.134 0.000 0.717 46 K HN 0.123 nan 8.250 nan 0.000 0.442 47 Y N 0.161 120.490 120.300 0.049 0.000 2.457 47 Y HA 0.299 4.849 4.550 0.000 0.000 0.263 47 Y C 0.360 176.295 175.900 0.058 0.000 1.164 47 Y CA -0.276 57.860 58.100 0.060 0.000 1.274 47 Y CB 0.402 38.909 38.460 0.079 0.000 1.097 47 Y HN 0.016 nan 8.280 nan 0.000 0.523 48 A N 0.391 123.289 122.820 0.130 0.000 2.522 48 A HA 0.401 4.721 4.320 0.000 0.000 0.256 48 A C 1.631 179.263 177.584 0.081 0.000 1.086 48 A CA 0.857 52.949 52.037 0.090 0.000 0.763 48 A CB -0.863 18.166 19.000 0.048 0.000 1.024 48 A HN 0.877 nan 8.150 nan 0.000 0.502 49 G N 1.378 110.239 108.800 0.101 0.000 2.184 49 G HA2 -0.269 3.692 3.960 0.000 0.000 0.264 49 G HA3 -0.269 3.692 3.960 0.000 0.000 0.264 49 G C 0.823 175.793 174.900 0.118 0.000 0.975 49 G CA 0.731 45.893 45.100 0.104 0.000 0.642 49 G HN 1.291 nan 8.290 nan 0.000 0.536 50 L N 0.042 121.343 121.223 0.131 0.000 2.027 50 L HA 0.279 4.620 4.340 0.000 0.000 0.206 50 L C 2.583 179.535 176.870 0.136 0.000 1.074 50 L CA 2.742 57.656 54.840 0.123 0.000 0.745 50 L CB -0.525 41.620 42.059 0.143 0.000 0.898 50 L HN 0.363 nan 8.230 nan 0.000 0.433 51 L N -0.282 121.030 121.223 0.147 0.000 2.046 51 L HA -0.214 4.126 4.340 0.000 0.000 0.208 51 L C 2.536 179.457 176.870 0.086 0.000 1.077 51 L CA 2.088 56.980 54.840 0.086 0.000 0.747 51 L CB -0.667 41.384 42.059 -0.014 0.000 0.896 51 L HN 0.529 nan 8.230 nan 0.000 0.432 52 E N -0.624 119.642 120.200 0.110 0.000 2.077 52 E HA -0.293 4.057 4.350 0.000 0.000 0.193 52 E C 2.266 178.971 176.600 0.175 0.000 0.989 52 E CA 1.298 57.783 56.400 0.142 0.000 0.800 52 E CB -0.123 29.693 29.700 0.193 0.000 0.746 52 E HN 0.474 nan 8.360 nan 0.000 0.452 53 K N 0.633 121.114 120.400 0.135 0.000 2.009 53 K HA -0.201 4.119 4.320 0.000 0.000 0.210 53 K C 2.152 178.816 176.600 0.106 0.000 1.049 53 K CA 1.731 58.081 56.287 0.105 0.000 0.929 53 K CB 0.030 32.575 32.500 0.076 0.000 0.714 53 K HN -0.005 nan 8.250 nan 0.000 0.440 54 K N -0.112 120.359 120.400 0.117 0.000 2.057 54 K HA -0.193 4.127 4.320 0.000 0.000 0.207 54 K C 1.979 178.653 176.600 0.124 0.000 1.049 54 K CA 1.356 57.704 56.287 0.101 0.000 0.931 54 K CB -0.394 32.169 32.500 0.106 0.000 0.714 54 K HN 0.486 nan 8.250 nan 0.000 0.440 55 W N 2.662 123.949 121.300 -0.021 0.000 2.331 55 W HA -0.196 4.464 4.660 0.001 0.000 0.291 55 W C 1.157 177.665 176.519 -0.018 0.000 1.214 55 W CA 2.087 59.413 57.345 -0.033 0.000 1.228 55 W CB 0.037 29.461 29.460 -0.061 0.000 1.135 55 W HN 0.114 nan 8.180 nan 0.000 0.537 56 T N -3.326 111.259 114.554 0.052 0.000 3.145 56 T HA 0.167 4.517 4.350 0.000 0.000 0.255 56 T C 1.153 175.832 174.700 -0.035 0.000 1.039 56 T CA 0.316 62.410 62.100 -0.009 0.000 0.928 56 T CB 0.301 69.219 68.868 0.083 0.000 1.029 56 T HN -0.118 nan 8.240 nan 0.000 0.554 57 S N 0.291 115.963 115.700 -0.047 0.000 2.511 57 S HA 0.204 4.674 4.470 0.000 0.000 0.214 57 S C 1.924 176.491 174.600 -0.054 0.000 0.997 57 S CA -0.136 58.045 58.200 -0.032 0.000 0.908 57 S CB 0.051 63.246 63.200 -0.008 0.000 0.803 57 S HN 0.351 nan 8.310 nan 0.000 0.504 58 V N 2.598 122.457 119.914 -0.093 0.000 2.255 58 V HA -0.183 3.938 4.120 0.000 0.000 0.247 58 V C 2.155 178.211 176.094 -0.064 0.000 1.051 58 V CA 1.536 63.783 62.300 -0.087 0.000 1.018 58 V CB -0.455 31.294 31.823 -0.124 0.000 0.641 58 V HN 0.459 nan 8.190 nan 0.000 0.445 59 I N -0.180 120.351 120.570 -0.065 0.000 2.315 59 I HA -0.180 3.991 4.170 0.000 0.000 0.248 59 I C 2.580 178.678 176.117 -0.032 0.000 1.117 59 I CA 1.576 62.849 61.300 -0.046 0.000 1.404 59 I CB -1.218 36.755 38.000 -0.045 0.000 1.071 59 I HN 0.335 nan 8.210 nan 0.000 0.419 60 R N 1.092 121.574 120.500 -0.029 0.000 2.105 60 R HA -0.145 4.195 4.340 0.000 0.000 0.239 60 R C 2.342 178.632 176.300 -0.017 0.000 1.135 60 R CA 1.308 57.397 56.100 -0.018 0.000 0.967 60 R CB -0.092 30.201 30.300 -0.013 0.000 0.861 60 R HN 0.293 nan 8.270 nan 0.000 0.442 61 L N 0.117 121.328 121.223 -0.021 0.000 2.131 61 L HA -0.111 4.230 4.340 0.000 0.000 0.206 61 L C 2.575 179.434 176.870 -0.018 0.000 1.087 61 L CA 1.117 55.946 54.840 -0.017 0.000 0.767 61 L CB -0.336 41.713 42.059 -0.018 0.000 0.917 61 L HN 0.292 nan 8.230 nan 0.000 0.441 62 Q N 0.239 120.025 119.800 -0.023 0.000 2.061 62 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 62 Q C 2.192 178.182 176.000 -0.017 0.000 0.984 62 Q CA 1.666 57.456 55.803 -0.021 0.000 0.846 62 Q CB -0.081 28.641 28.738 -0.026 0.000 0.902 62 Q HN 0.428 nan 8.270 nan 0.000 0.421 63 K N 0.725 121.115 120.400 -0.017 0.000 2.063 63 K HA -0.202 4.119 4.320 0.000 0.000 0.208 63 K C 2.061 178.655 176.600 -0.010 0.000 1.048 63 K CA 1.399 57.678 56.287 -0.013 0.000 0.928 63 K CB -0.085 32.408 32.500 -0.012 0.000 0.713 63 K HN 0.008 nan 8.250 nan 0.000 0.442 64 K N 1.038 121.432 120.400 -0.010 0.000 2.057 64 K HA -0.047 4.273 4.320 0.000 0.000 0.206 64 K C 0.714 177.310 176.600 -0.007 0.000 1.050 64 K CA 0.495 56.778 56.287 -0.008 0.000 0.935 64 K CB -0.005 32.491 32.500 -0.007 0.000 0.715 64 K HN -0.130 nan 8.250 nan 0.000 0.439 68 L N 1.656 122.877 121.223 -0.005 0.000 2.044 68 L HA -0.031 4.309 4.340 0.000 0.000 0.205 68 L C 2.245 179.113 176.870 -0.004 0.000 1.075 68 L CA 1.624 56.462 54.840 -0.004 0.000 0.747 68 L CB -0.329 41.728 42.059 -0.004 0.000 0.903 68 L HN 0.161 nan 8.230 nan 0.000 0.435 69 E N -0.496 119.701 120.200 -0.004 0.000 2.118 69 E HA -0.248 4.103 4.350 0.000 0.000 0.195 69 E C 2.320 178.918 176.600 -0.004 0.000 0.992 69 E CA 1.532 57.930 56.400 -0.004 0.000 0.804 69 E CB -0.112 29.585 29.700 -0.005 0.000 0.741 69 E HN 0.292 nan 8.360 nan 0.000 0.458 70 S N 0.318 116.016 115.700 -0.004 0.000 2.402 70 S HA -0.160 4.310 4.470 0.000 0.000 0.229 70 S C 1.746 176.344 174.600 -0.003 0.000 1.021 70 S CA 1.153 59.351 58.200 -0.004 0.000 0.974 70 S CB 0.040 63.238 63.200 -0.004 0.000 0.800 70 S HN 0.108 nan 8.310 nan 0.000 0.484 71 K N 0.381 120.780 120.400 -0.003 0.000 2.025 71 K HA 0.007 4.327 4.320 0.000 0.000 0.207 71 K C 1.965 178.563 176.600 -0.002 0.000 1.049 71 K CA 1.189 57.474 56.287 -0.002 0.000 0.933 71 K CB -0.254 32.245 32.500 -0.002 0.000 0.714 71 K HN 0.285 nan 8.250 nan 0.000 0.438 72 L N 1.833 123.055 121.223 -0.002 0.000 2.131 72 L HA -0.175 4.165 4.340 0.000 0.000 0.210 72 L C 1.847 178.716 176.870 -0.002 0.000 1.092 72 L CA 1.567 56.406 54.840 -0.002 0.000 0.759 72 L CB -1.347 40.711 42.059 -0.002 0.000 0.903 72 L HN 0.274 nan 8.230 nan 0.000 0.435 73 N N 0.379 119.077 118.700 -0.002 0.000 2.106 73 N HA -0.194 4.547 4.740 0.000 0.000 0.188 73 N C 1.705 177.214 175.510 -0.002 0.000 1.029 73 N CA 1.437 54.486 53.050 -0.002 0.000 0.848 73 N CB 0.028 38.514 38.487 -0.003 0.000 1.007 73 N HN 0.606 nan 8.380 nan 0.000 0.423 74 E N 0.651 120.849 120.200 -0.002 0.000 2.208 74 E HA 0.024 4.374 4.350 0.000 0.000 0.193 74 E C 1.598 178.197 176.600 -0.002 0.000 0.988 74 E CA 0.871 57.270 56.400 -0.002 0.000 0.828 74 E CB -0.061 29.637 29.700 -0.002 0.000 0.763 74 E HN 0.189 nan 8.360 nan 0.000 0.478 75 A N 1.290 124.109 122.820 -0.002 0.000 2.167 75 A HA -0.037 4.283 4.320 0.000 0.000 0.214 75 A C 1.271 178.854 177.584 -0.001 0.000 1.151 75 A CA 0.717 52.753 52.037 -0.001 0.000 0.735 75 A CB -0.073 18.926 19.000 -0.001 0.000 0.802 75 A HN 0.202 nan 8.150 nan 0.000 0.467 76 K N -0.084 120.315 120.400 -0.001 0.000 2.646 76 K HA 0.327 4.648 4.320 0.000 0.000 0.206 76 K C -0.273 176.327 176.600 -0.001 0.000 1.069 76 K CA -0.238 56.049 56.287 -0.001 0.000 1.067 76 K CB 0.765 33.264 32.500 -0.001 0.000 0.807 76 K HN 0.091 nan 8.250 nan 0.000 0.482 77 E N 0.000 120.199 120.200 -0.001 0.000 2.725 77 E HA 0.000 4.350 4.350 0.000 0.000 0.291 77 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 77 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 77 E HN 0.000 nan 8.360 nan 0.000 0.440