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 2cc8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 0.244 2 V C 0.000 175.782 176.094 -0.519 0.000 1.182 2 V CA 0.000 62.073 62.300 -0.378 0.000 1.235 2 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 3 F N 2.474 122.360 119.950 -0.106 0.000 2.425 3 F HA 0.766 5.293 4.527 -0.000 0.000 0.331 3 F C 0.244 175.826 175.800 -0.364 0.000 1.085 3 F CA -0.522 57.332 58.000 -0.243 0.000 1.028 3 F CB 1.798 40.693 39.000 -0.176 0.000 1.177 3 F HN 0.384 nan 8.300 nan 0.000 0.487 4 K N 1.913 122.008 120.400 -0.508 0.000 2.318 4 K HA 0.542 4.861 4.320 -0.001 0.000 0.249 4 K C -1.432 174.772 176.600 -0.660 0.000 0.942 4 K CA -0.861 55.067 56.287 -0.599 0.000 0.808 4 K CB 1.690 33.704 32.500 -0.811 0.000 1.189 4 K HN 0.617 nan 8.250 nan 0.000 0.428 5 K N 1.925 122.159 120.400 -0.276 0.000 2.259 5 K HA 0.399 4.718 4.320 -0.001 0.000 0.252 5 K C -0.991 175.645 176.600 0.061 0.000 0.936 5 K CA -1.000 55.220 56.287 -0.112 0.000 0.810 5 K CB 2.060 34.504 32.500 -0.094 0.000 1.143 5 K HN 0.414 nan 8.250 nan 0.000 0.427 6 V N 0.167 120.174 119.914 0.154 0.000 2.715 6 V HA 0.541 4.660 4.120 -0.001 0.000 0.310 6 V C -0.925 175.202 176.094 0.056 0.000 1.054 6 V CA -1.160 61.213 62.300 0.122 0.000 0.928 6 V CB 1.535 33.440 31.823 0.137 0.000 1.007 6 V HN 0.582 nan 8.190 nan 0.000 0.437 7 L N 5.202 126.449 121.223 0.040 0.000 2.272 7 L HA 0.648 4.988 4.340 -0.001 0.000 0.284 7 L C -0.740 176.144 176.870 0.024 0.000 1.045 7 L CA 0.004 54.860 54.840 0.028 0.000 0.842 7 L CB 0.173 42.247 42.059 0.025 0.000 1.224 7 L HN 0.723 nan 8.230 nan 0.000 0.430 8 L N 3.918 125.154 121.223 0.022 0.000 2.362 8 L HA 0.589 4.928 4.340 -0.001 0.000 0.271 8 L C -0.114 176.771 176.870 0.025 0.000 1.002 8 L CA -0.589 54.263 54.840 0.019 0.000 0.818 8 L CB 2.184 44.251 42.059 0.012 0.000 1.298 8 L HN 0.400 nan 8.230 nan 0.000 0.420 9 T N 1.539 116.109 114.554 0.027 0.000 2.756 9 T HA 0.456 4.805 4.350 -0.001 0.000 0.290 9 T C 0.326 175.050 174.700 0.040 0.000 0.985 9 T CA -0.502 61.620 62.100 0.037 0.000 0.955 9 T CB 1.398 70.288 68.868 0.036 0.000 0.930 9 T HN 0.731 nan 8.240 nan 0.000 0.451 10 G N 2.141 110.972 108.800 0.052 0.000 2.451 10 G HA2 0.616 4.576 3.960 -0.001 0.000 0.303 10 G HA3 0.616 4.576 3.960 -0.001 0.000 0.303 10 G C -0.078 174.863 174.900 0.069 0.000 1.166 10 G CA -0.572 44.559 45.100 0.053 0.000 0.884 10 G HN 0.741 nan 8.290 nan 0.000 0.514 11 T N -2.498 112.090 114.554 0.056 0.000 2.916 11 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 11 T C -0.478 174.259 174.700 0.061 0.000 1.055 11 T CA -0.765 61.370 62.100 0.058 0.000 1.009 11 T CB 2.031 70.916 68.868 0.027 0.000 1.118 11 T HN 1.141 nan 8.240 nan 0.000 0.497 12 S N -0.259 115.486 115.700 0.076 0.000 2.542 12 S HA 0.321 4.791 4.470 -0.001 0.000 0.276 12 S C -0.215 174.457 174.600 0.120 0.000 1.148 12 S CA -0.656 57.597 58.200 0.087 0.000 0.886 12 S CB 1.766 65.026 63.200 0.099 0.000 1.109 12 S HN 0.814 nan 8.310 nan 0.000 0.458 13 E N 1.325 121.577 120.200 0.087 0.000 2.489 13 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 13 E C 0.673 177.415 176.600 0.237 0.000 1.057 13 E CA 0.241 56.700 56.400 0.098 0.000 0.866 13 E CB 0.296 30.012 29.700 0.026 0.000 0.916 13 E HN 0.496 nan 8.360 nan 0.000 0.500 14 E N -0.038 120.273 120.200 0.184 0.000 2.207 14 E HA 0.068 4.417 4.350 -0.001 0.000 0.197 14 E C 0.881 177.333 176.600 -0.247 0.000 0.914 14 E CA 0.611 57.029 56.400 0.031 0.000 0.914 14 E CB 0.570 30.264 29.700 -0.009 0.000 0.893 14 E HN 0.115 nan 8.360 nan 0.000 0.479 15 S N -1.399 114.141 115.700 -0.265 0.000 2.587 15 S HA 0.368 4.837 4.470 -0.001 0.000 0.269 15 S C 0.260 174.677 174.600 -0.304 0.000 1.154 15 S CA -0.731 57.156 58.200 -0.522 0.000 0.824 15 S CB -0.094 62.948 63.200 -0.263 0.000 1.118 15 S HN -0.009 nan 8.310 nan 0.000 0.462 16 F N 1.012 120.871 119.950 -0.151 0.000 2.171 16 F HA -0.070 4.461 4.527 0.007 0.000 0.300 16 F C 2.892 178.690 175.800 -0.005 0.000 1.090 16 F CA 1.623 59.613 58.000 -0.017 0.000 1.293 16 F CB -0.507 38.481 39.000 -0.019 0.000 1.013 16 F HN 0.648 nan 8.300 nan 0.000 0.486 17 T N -0.163 114.475 114.554 0.140 0.000 2.708 17 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 17 T C 2.237 176.977 174.700 0.066 0.000 1.037 17 T CA 1.263 63.415 62.100 0.087 0.000 1.146 17 T CB -0.538 68.358 68.868 0.046 0.000 0.865 17 T HN 0.320 nan 8.240 nan 0.000 0.435 18 A N 1.224 124.068 122.820 0.039 0.000 1.969 18 A HA 0.241 4.561 4.320 -0.001 0.000 0.218 18 A C 2.577 180.197 177.584 0.060 0.000 1.169 18 A CA 1.627 53.685 52.037 0.036 0.000 0.635 18 A CB -0.886 18.123 19.000 0.015 0.000 0.810 18 A HN 0.497 nan 8.150 nan 0.000 0.445 19 A N -0.073 122.803 122.820 0.093 0.000 1.930 19 A HA 0.220 4.540 4.320 -0.001 0.000 0.217 19 A C 2.474 180.118 177.584 0.099 0.000 1.175 19 A CA 1.797 53.902 52.037 0.113 0.000 0.627 19 A CB -0.919 18.189 19.000 0.181 0.000 0.815 19 A HN 0.967 nan 8.150 nan 0.000 0.443 20 A N 0.277 123.160 122.820 0.105 0.000 1.883 20 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 20 A C 1.798 179.416 177.584 0.056 0.000 1.186 20 A CA 1.948 54.032 52.037 0.079 0.000 0.624 20 A CB -0.682 18.365 19.000 0.078 0.000 0.822 20 A HN 0.444 nan 8.150 nan 0.000 0.444 21 D N -0.373 120.057 120.400 0.051 0.000 2.149 21 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 21 D C 1.594 177.913 176.300 0.030 0.000 0.990 21 D CA 1.699 55.721 54.000 0.037 0.000 0.839 21 D CB -0.462 40.357 40.800 0.031 0.000 0.948 21 D HN 0.582 nan 8.370 nan 0.000 0.460 22 D N 0.177 120.598 120.400 0.035 0.000 2.123 22 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 22 D C 1.920 178.232 176.300 0.021 0.000 0.992 22 D CA 1.704 55.721 54.000 0.027 0.000 0.833 22 D CB -0.042 40.779 40.800 0.034 0.000 0.954 22 D HN 0.109 nan 8.370 nan 0.000 0.455 23 A N -0.099 122.738 122.820 0.027 0.000 1.898 23 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 23 A C 2.411 179.999 177.584 0.007 0.000 1.181 23 A CA 1.097 53.145 52.037 0.018 0.000 0.620 23 A CB -0.703 18.313 19.000 0.027 0.000 0.819 23 A HN 0.373 nan 8.150 nan 0.000 0.442 24 I N -0.096 120.482 120.570 0.013 0.000 2.252 24 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 24 I C 1.833 177.948 176.117 -0.005 0.000 1.102 24 I CA 1.288 62.592 61.300 0.006 0.000 1.385 24 I CB -0.467 37.545 38.000 0.020 0.000 1.064 24 I HN 0.213 nan 8.210 nan 0.000 0.414 25 D N 0.683 121.083 120.400 0.001 0.000 2.116 25 D HA -0.230 4.409 4.640 -0.001 0.000 0.193 25 D C 2.206 178.495 176.300 -0.018 0.000 0.998 25 D CA 1.238 55.234 54.000 -0.006 0.000 0.836 25 D CB -0.283 40.517 40.800 0.001 0.000 0.951 25 D HN 0.089 nan 8.370 nan 0.000 0.449 26 R N 1.079 121.568 120.500 -0.018 0.000 2.081 26 R HA -0.018 4.322 4.340 -0.001 0.000 0.235 26 R C 1.970 178.238 176.300 -0.054 0.000 1.131 26 R CA 1.748 57.830 56.100 -0.030 0.000 0.960 26 R CB -0.876 29.411 30.300 -0.022 0.000 0.856 26 R HN 0.106 nan 8.270 nan 0.000 0.436 27 A N 0.577 123.361 122.820 -0.060 0.000 1.902 27 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 27 A C 1.960 179.472 177.584 -0.120 0.000 1.181 27 A CA 1.757 53.730 52.037 -0.107 0.000 0.623 27 A CB -0.503 18.443 19.000 -0.090 0.000 0.818 27 A HN 0.542 nan 8.150 nan 0.000 0.443 28 E N -0.357 119.800 120.200 -0.072 0.000 2.274 28 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 28 E C 1.070 177.635 176.600 -0.059 0.000 0.996 28 E CA 0.735 57.100 56.400 -0.060 0.000 0.840 28 E CB -0.119 29.565 29.700 -0.028 0.000 0.772 28 E HN 0.524 nan 8.360 nan 0.000 0.491 29 D N -0.004 120.362 120.400 -0.057 0.000 2.144 29 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 29 D C 1.956 178.217 176.300 -0.065 0.000 0.978 29 D CA 1.756 55.726 54.000 -0.049 0.000 0.833 29 D CB -0.006 40.770 40.800 -0.041 0.000 0.961 29 D HN 0.281 nan 8.370 nan 0.000 0.470 30 T N -2.984 111.513 114.554 -0.095 0.000 3.040 30 T HA 0.343 4.693 4.350 -0.001 0.000 0.266 30 T C 0.617 175.218 174.700 -0.165 0.000 1.005 30 T CA -0.316 61.717 62.100 -0.111 0.000 0.906 30 T CB 0.360 69.164 68.868 -0.105 0.000 1.082 30 T HN -0.097 nan 8.240 nan 0.000 0.531 31 L N 1.351 122.451 121.223 -0.205 0.000 2.381 31 L HA 0.656 4.995 4.340 -0.001 0.000 0.268 31 L C -1.263 175.505 176.870 -0.170 0.000 0.997 31 L CA -1.107 53.551 54.840 -0.303 0.000 0.818 31 L CB 2.208 43.894 42.059 -0.622 0.000 1.310 31 L HN -0.009 nan 8.230 nan 0.000 0.416 32 D N 1.676 122.012 120.400 -0.108 0.000 2.253 32 D HA 0.306 4.945 4.640 -0.001 0.000 0.249 32 D C -0.214 176.117 176.300 0.052 0.000 1.049 32 D CA -0.032 53.958 54.000 -0.017 0.000 0.929 32 D CB 0.600 41.406 40.800 0.010 0.000 1.176 32 D HN 0.453 nan 8.370 nan 0.000 0.437 33 N N 0.070 118.813 118.700 0.072 0.000 2.783 33 N HA -0.149 4.590 4.740 -0.001 0.000 0.247 33 N C -0.961 174.650 175.510 0.169 0.000 1.089 33 N CA 0.136 53.261 53.050 0.126 0.000 0.690 33 N CB -1.443 37.134 38.487 0.150 0.000 0.991 33 N HN 0.130 nan 8.380 nan 0.000 0.552 34 V N 1.194 121.172 119.914 0.108 0.000 2.529 34 V HA 0.063 4.182 4.120 -0.001 0.000 0.292 34 V C 1.814 177.963 176.094 0.091 0.000 1.028 34 V CA 0.354 62.711 62.300 0.094 0.000 1.074 34 V CB 1.388 33.226 31.823 0.024 0.000 0.958 34 V HN 0.298 nan 8.190 nan 0.000 0.481 35 V N 1.947 121.899 119.914 0.063 0.000 3.307 35 V HA 0.461 4.580 4.120 -0.001 0.000 0.244 35 V C 0.137 176.385 176.094 0.256 0.000 1.196 35 V CA 0.191 62.587 62.300 0.159 0.000 1.132 35 V CB -0.026 31.950 31.823 0.254 0.000 0.875 35 V HN 0.878 nan 8.190 nan 0.000 0.468 36 W N -0.921 120.368 121.300 -0.018 0.000 2.989 36 W HA 0.858 5.514 4.660 -0.007 0.000 0.344 36 W C -1.258 175.253 176.519 -0.013 0.000 1.233 36 W CA -0.940 56.383 57.345 -0.036 0.000 1.187 36 W CB 0.769 30.176 29.460 -0.088 0.000 1.443 36 W HN 0.134 nan 8.180 nan 0.000 0.573 37 A N 1.271 124.241 122.820 0.250 0.000 2.475 37 A HA 0.770 5.089 4.320 -0.001 0.000 0.301 37 A C -1.429 176.309 177.584 0.257 0.000 1.059 37 A CA -0.915 51.201 52.037 0.132 0.000 0.710 37 A CB 1.787 20.830 19.000 0.071 0.000 1.288 37 A HN 0.630 nan 8.150 nan 0.000 0.408 38 E N 1.092 121.407 120.200 0.191 0.000 2.176 38 E HA 0.446 4.796 4.350 -0.001 0.000 0.267 38 E C -1.012 175.637 176.600 0.081 0.000 0.893 38 E CA -0.831 55.662 56.400 0.156 0.000 0.761 38 E CB 2.252 32.059 29.700 0.178 0.000 1.133 38 E HN 0.394 nan 8.360 nan 0.000 0.409 39 V N 3.639 123.586 119.914 0.054 0.000 2.521 39 V HA -0.025 4.094 4.120 -0.001 0.000 0.286 39 V C 1.124 177.227 176.094 0.015 0.000 1.034 39 V CA 0.212 62.527 62.300 0.026 0.000 1.045 39 V CB 0.850 32.674 31.823 0.003 0.000 0.974 39 V HN 0.694 nan 8.190 nan 0.000 0.480 40 V N -0.162 119.759 119.914 0.012 0.000 3.604 40 V HA 0.537 4.656 4.120 -0.001 0.000 0.277 40 V C 0.160 176.249 176.094 -0.008 0.000 1.399 40 V CA 0.291 62.594 62.300 0.006 0.000 1.034 40 V CB 0.605 32.438 31.823 0.017 0.000 0.824 40 V HN 0.763 nan 8.190 nan 0.000 0.439 41 D N -0.783 119.607 120.400 -0.016 0.000 2.685 41 D HA 0.508 5.147 4.640 -0.001 0.000 0.236 41 D C -1.446 174.827 176.300 -0.045 0.000 1.233 41 D CA -0.215 53.767 54.000 -0.029 0.000 0.760 41 D CB 2.160 42.957 40.800 -0.005 0.000 1.410 41 D HN 0.369 nan 8.370 nan 0.000 0.439 42 Q N 0.094 119.843 119.800 -0.086 0.000 2.379 42 Q HA 0.797 5.136 4.340 -0.001 0.000 0.278 42 Q C -0.611 175.388 176.000 -0.002 0.000 1.068 42 Q CA -1.114 54.623 55.803 -0.109 0.000 0.816 42 Q CB 2.941 31.362 28.738 -0.528 0.000 1.387 42 Q HN 0.495 nan 8.270 nan 0.000 0.413 43 G N -0.121 108.794 108.800 0.193 0.000 2.645 43 G HA2 0.663 4.622 3.960 -0.001 0.000 0.292 43 G HA3 0.663 4.622 3.960 -0.001 0.000 0.292 43 G C -1.714 173.374 174.900 0.313 0.000 1.415 43 G CA -0.501 44.727 45.100 0.213 0.000 0.785 43 G HN 0.340 nan 8.290 nan 0.000 0.483 44 V N 0.310 120.325 119.914 0.168 0.000 2.569 44 V HA 0.501 4.620 4.120 -0.001 0.000 0.301 44 V C -0.690 175.388 176.094 -0.027 0.000 1.044 44 V CA -0.757 61.565 62.300 0.036 0.000 0.874 44 V CB 1.536 33.374 31.823 0.025 0.000 1.002 44 V HN 0.879 nan 8.190 nan 0.000 0.424 45 E N 3.520 123.671 120.200 -0.081 0.000 2.229 45 E HA 0.550 4.900 4.350 -0.001 0.000 0.283 45 E C -0.170 176.367 176.600 -0.105 0.000 1.030 45 E CA 0.160 56.517 56.400 -0.071 0.000 0.836 45 E CB 1.173 30.837 29.700 -0.060 0.000 1.068 45 E HN 0.585 nan 8.360 nan 0.000 0.401 46 I N 2.345 122.875 120.570 -0.068 0.000 3.623 46 I HA 0.285 4.455 4.170 -0.001 0.000 0.253 46 I C 1.341 177.430 176.117 -0.047 0.000 1.144 46 I CA -0.027 61.234 61.300 -0.066 0.000 1.461 46 I CB 0.287 38.261 38.000 -0.043 0.000 1.575 46 I HN 0.601 nan 8.210 nan 0.000 0.445 47 G N 0.814 109.595 108.800 -0.031 0.000 4.198 47 G HA2 0.551 4.510 3.960 -0.001 0.000 0.282 47 G HA3 0.551 4.510 3.960 -0.001 0.000 0.282 47 G C 0.286 175.173 174.900 -0.021 0.000 1.262 47 G CA 0.612 45.698 45.100 -0.023 0.000 1.473 47 G HN 0.434 nan 8.290 nan 0.000 0.624 48 A N -0.400 122.404 122.820 -0.026 0.000 2.500 48 A HA 0.438 4.757 4.320 -0.001 0.000 0.210 48 A C 0.085 177.653 177.584 -0.027 0.000 1.342 48 A CA 0.556 52.579 52.037 -0.022 0.000 1.079 48 A CB -0.048 18.941 19.000 -0.019 0.000 1.112 48 A HN 1.109 nan 8.150 nan 0.000 0.470 49 V N -2.339 117.553 119.914 -0.037 0.000 2.914 49 V HA 0.577 4.696 4.120 -0.001 0.000 0.314 49 V C 0.833 176.902 176.094 -0.041 0.000 1.084 49 V CA -0.443 61.832 62.300 -0.043 0.000 0.963 49 V CB 1.523 33.309 31.823 -0.061 0.000 1.025 49 V HN 0.314 nan 8.190 nan 0.000 0.432 50 E N 1.130 121.309 120.200 -0.036 0.000 2.031 50 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 50 E C 0.493 177.070 176.600 -0.039 0.000 0.994 50 E CA 1.351 57.733 56.400 -0.031 0.000 0.800 50 E CB 0.294 29.980 29.700 -0.024 0.000 0.752 50 E HN 0.821 nan 8.360 nan 0.000 0.447 51 E N 0.595 120.765 120.200 -0.050 0.000 2.221 51 E HA 0.264 4.614 4.350 -0.001 0.000 0.268 51 E C -0.678 175.852 176.600 -0.118 0.000 0.933 51 E CA -0.661 55.701 56.400 -0.064 0.000 0.809 51 E CB 1.424 31.096 29.700 -0.045 0.000 1.190 51 E HN -0.020 nan 8.360 nan 0.000 0.406 52 R N 0.656 121.061 120.500 -0.159 0.000 2.583 52 R HA 0.041 4.380 4.340 -0.001 0.000 0.274 52 R C -0.425 175.595 176.300 -0.467 0.000 0.998 52 R CA 0.800 56.717 56.100 -0.304 0.000 1.081 52 R CB 0.288 30.365 30.300 -0.371 0.000 0.940 52 R HN 0.290 nan 8.270 nan 0.000 0.413 53 T N 4.090 118.369 114.554 -0.458 0.000 2.791 53 T HA 0.267 4.616 4.350 -0.001 0.000 0.288 53 T C -0.787 173.613 174.700 -0.500 0.000 0.999 53 T CA -0.592 61.261 62.100 -0.412 0.000 0.952 53 T CB 0.377 69.140 68.868 -0.175 0.000 0.938 53 T HN 0.272 nan 8.240 nan 0.000 0.444 54 Y N 2.154 122.399 120.300 -0.092 0.000 2.346 54 Y HA 0.391 4.939 4.550 -0.003 0.000 0.330 54 Y C 1.152 177.076 175.900 0.040 0.000 1.178 54 Y CA -0.503 57.527 58.100 -0.117 0.000 1.331 54 Y CB 0.656 38.861 38.460 -0.424 0.000 1.253 54 Y HN 0.426 nan 8.280 nan 0.000 0.529 55 Q N 1.407 121.393 119.800 0.309 0.000 2.347 55 Q HA 0.521 4.861 4.340 -0.001 0.000 0.271 55 Q C -1.286 174.894 176.000 0.301 0.000 1.064 55 Q CA -0.889 55.053 55.803 0.231 0.000 0.800 55 Q CB 2.633 31.453 28.738 0.137 0.000 1.304 55 Q HN 0.608 nan 8.270 nan 0.000 0.438 56 T N 1.554 116.233 114.554 0.208 0.000 2.881 56 T HA 0.229 4.579 4.350 -0.001 0.000 0.291 56 T C -1.088 173.665 174.700 0.089 0.000 0.990 56 T CA -0.574 61.619 62.100 0.154 0.000 0.976 56 T CB 1.345 70.316 68.868 0.172 0.000 0.970 56 T HN 0.496 nan 8.240 nan 0.000 0.438 57 E N 3.035 123.269 120.200 0.057 0.000 2.174 57 E HA 0.553 4.902 4.350 -0.001 0.000 0.282 57 E C -0.616 176.005 176.600 0.034 0.000 0.992 57 E CA -0.755 55.670 56.400 0.041 0.000 0.803 57 E CB 0.749 30.468 29.700 0.031 0.000 1.090 57 E HN 0.500 nan 8.360 nan 0.000 0.396 58 V N 1.530 121.465 119.914 0.035 0.000 2.735 58 V HA 0.412 4.531 4.120 -0.001 0.000 0.310 58 V C -0.603 175.507 176.094 0.027 0.000 1.061 58 V CA -1.195 61.126 62.300 0.035 0.000 0.913 58 V CB 1.814 33.661 31.823 0.039 0.000 1.005 58 V HN 0.595 nan 8.190 nan 0.000 0.428 59 Q N 2.253 122.069 119.800 0.027 0.000 2.337 59 Q HA 0.451 4.790 4.340 -0.001 0.000 0.255 59 Q C -0.685 175.294 176.000 -0.035 0.000 0.997 59 Q CA -0.174 55.633 55.803 0.008 0.000 0.925 59 Q CB 1.786 30.537 28.738 0.021 0.000 1.212 59 Q HN 0.743 nan 8.270 nan 0.000 0.436 60 V N 2.239 122.130 119.914 -0.039 0.000 2.364 60 V HA 0.466 4.586 4.120 -0.001 0.000 0.272 60 V C 0.178 176.199 176.094 -0.121 0.000 1.036 60 V CA -0.755 61.498 62.300 -0.077 0.000 0.880 60 V CB 1.130 32.948 31.823 -0.009 0.000 0.991 60 V HN 0.757 nan 8.190 nan 0.000 0.460 61 A N 6.281 128.821 122.820 -0.467 0.000 2.309 61 A HA 0.929 5.249 4.320 -0.001 0.000 0.298 61 A C -0.654 176.734 177.584 -0.327 0.000 1.165 61 A CA -0.363 51.230 52.037 -0.739 0.000 0.821 61 A CB 0.419 18.147 19.000 -2.120 0.000 1.102 61 A HN 0.962 nan 8.150 nan 0.000 0.500 62 F N -0.275 119.518 119.950 -0.262 0.000 2.601 62 F HA 0.677 5.203 4.527 -0.001 0.000 0.309 62 F C -0.439 175.423 175.800 0.102 0.000 1.089 62 F CA -0.955 57.005 58.000 -0.066 0.000 0.940 62 F CB 1.447 40.413 39.000 -0.056 0.000 1.273 62 F HN 0.574 nan 8.300 nan 0.000 0.450 63 E N 3.313 123.674 120.200 0.267 0.000 2.259 63 E HA 0.364 4.714 4.350 -0.001 0.000 0.281 63 E C -0.920 175.708 176.600 0.046 0.000 1.037 63 E CA -0.561 55.913 56.400 0.122 0.000 0.854 63 E CB 0.926 30.713 29.700 0.145 0.000 1.051 63 E HN 0.713 nan 8.360 nan 0.000 0.409 64 L N 4.731 125.898 121.223 -0.093 0.000 2.397 64 L HA 0.228 4.567 4.340 -0.001 0.000 0.271 64 L C -0.091 176.762 176.870 -0.027 0.000 1.148 64 L CA 0.039 54.858 54.840 -0.034 0.000 0.825 64 L CB 0.459 42.461 42.059 -0.094 0.000 1.117 64 L HN 0.820 nan 8.230 nan 0.000 0.456 65 D N 0.000 120.409 120.400 0.016 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 65 D CA 0.000 54.005 54.000 0.008 0.000 0.868 65 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683