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 2ccb_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 -0.520 0.000 1.182 2 V CA 0.000 62.083 62.300 -0.362 0.000 1.235 2 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 3 F N 2.496 122.386 119.950 -0.100 0.000 2.425 3 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 3 F C 0.250 175.834 175.800 -0.360 0.000 1.085 3 F CA -0.493 57.367 58.000 -0.233 0.000 1.028 3 F CB 1.762 40.668 39.000 -0.157 0.000 1.177 3 F HN 0.398 nan 8.300 nan 0.000 0.487 4 K N 2.003 122.098 120.400 -0.509 0.000 2.318 4 K HA 0.537 4.856 4.320 -0.001 0.000 0.249 4 K C -1.436 174.776 176.600 -0.647 0.000 0.942 4 K CA -0.839 55.086 56.287 -0.603 0.000 0.808 4 K CB 1.648 33.654 32.500 -0.822 0.000 1.189 4 K HN 0.620 nan 8.250 nan 0.000 0.428 5 K N 2.000 122.235 120.400 -0.274 0.000 2.259 5 K HA 0.380 4.699 4.320 -0.001 0.000 0.252 5 K C -0.996 175.637 176.600 0.054 0.000 0.936 5 K CA -0.994 55.222 56.287 -0.118 0.000 0.810 5 K CB 2.056 34.495 32.500 -0.103 0.000 1.143 5 K HN 0.434 nan 8.250 nan 0.000 0.427 6 V N 0.406 120.413 119.914 0.154 0.000 2.581 6 V HA 0.530 4.649 4.120 -0.001 0.000 0.303 6 V C -0.849 175.277 176.094 0.053 0.000 1.041 6 V CA -1.136 61.236 62.300 0.119 0.000 0.907 6 V CB 1.469 33.376 31.823 0.140 0.000 0.994 6 V HN 0.575 nan 8.190 nan 0.000 0.442 7 L N 5.469 126.715 121.223 0.037 0.000 2.272 7 L HA 0.638 4.977 4.340 -0.001 0.000 0.284 7 L C -0.692 176.191 176.870 0.021 0.000 1.045 7 L CA 0.044 54.899 54.840 0.025 0.000 0.842 7 L CB 0.109 42.181 42.059 0.022 0.000 1.224 7 L HN 0.726 nan 8.230 nan 0.000 0.430 8 L N 3.909 125.144 121.223 0.020 0.000 2.362 8 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 8 L C -0.116 176.768 176.870 0.024 0.000 1.002 8 L CA -0.587 54.263 54.840 0.017 0.000 0.818 8 L CB 2.215 44.281 42.059 0.010 0.000 1.298 8 L HN 0.393 nan 8.230 nan 0.000 0.420 9 T N 1.561 116.130 114.554 0.025 0.000 2.770 9 T HA 0.442 4.791 4.350 -0.001 0.000 0.297 9 T C 0.321 175.044 174.700 0.038 0.000 0.997 9 T CA -0.498 61.623 62.100 0.036 0.000 0.949 9 T CB 1.343 70.231 68.868 0.034 0.000 0.941 9 T HN 0.727 nan 8.240 nan 0.000 0.457 10 G N 2.164 110.994 108.800 0.050 0.000 2.476 10 G HA2 0.599 4.558 3.960 -0.001 0.000 0.286 10 G HA3 0.599 4.558 3.960 -0.001 0.000 0.286 10 G C -0.060 174.882 174.900 0.069 0.000 1.177 10 G CA -0.550 44.581 45.100 0.052 0.000 0.870 10 G HN 0.729 nan 8.290 nan 0.000 0.528 11 T N -2.413 112.175 114.554 0.057 0.000 2.907 11 T HA 0.739 5.088 4.350 -0.001 0.000 0.292 11 T C -0.510 174.228 174.700 0.063 0.000 1.043 11 T CA -0.770 61.366 62.100 0.061 0.000 1.003 11 T CB 2.051 70.937 68.868 0.030 0.000 1.084 11 T HN 1.048 nan 8.240 nan 0.000 0.483 12 S N 0.017 115.765 115.700 0.080 0.000 2.535 12 S HA 0.331 4.801 4.470 -0.001 0.000 0.272 12 S C -0.167 174.508 174.600 0.124 0.000 1.149 12 S CA -0.663 57.590 58.200 0.090 0.000 0.888 12 S CB 1.784 65.044 63.200 0.099 0.000 1.110 12 S HN 0.812 nan 8.310 nan 0.000 0.463 13 E N 1.491 121.745 120.200 0.089 0.000 2.494 13 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 13 E C 0.582 177.317 176.600 0.226 0.000 1.074 13 E CA 0.226 56.687 56.400 0.102 0.000 0.867 13 E CB 0.304 30.022 29.700 0.031 0.000 0.924 13 E HN 0.482 nan 8.360 nan 0.000 0.502 14 E N -0.167 120.142 120.200 0.181 0.000 2.279 14 E HA 0.077 4.426 4.350 -0.001 0.000 0.199 14 E C 0.787 177.236 176.600 -0.253 0.000 0.893 14 E CA 0.588 57.002 56.400 0.023 0.000 0.978 14 E CB 0.680 30.374 29.700 -0.011 0.000 0.964 14 E HN 0.118 nan 8.360 nan 0.000 0.486 15 S N -1.332 114.211 115.700 -0.263 0.000 2.587 15 S HA 0.374 4.843 4.470 -0.001 0.000 0.269 15 S C 0.213 174.644 174.600 -0.281 0.000 1.154 15 S CA -0.724 57.179 58.200 -0.494 0.000 0.824 15 S CB -0.095 62.957 63.200 -0.246 0.000 1.118 15 S HN -0.014 nan 8.310 nan 0.000 0.462 16 F N 1.004 120.869 119.950 -0.143 0.000 2.171 16 F HA -0.061 4.470 4.527 0.007 0.000 0.300 16 F C 2.914 178.712 175.800 -0.003 0.000 1.090 16 F CA 1.571 59.563 58.000 -0.014 0.000 1.293 16 F CB -0.550 38.441 39.000 -0.015 0.000 1.013 16 F HN 0.650 nan 8.300 nan 0.000 0.486 17 T N -0.031 114.613 114.554 0.149 0.000 2.684 17 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 17 T C 2.236 176.976 174.700 0.067 0.000 1.036 17 T CA 1.368 63.521 62.100 0.088 0.000 1.148 17 T CB -0.568 68.328 68.868 0.047 0.000 0.863 17 T HN 0.331 nan 8.240 nan 0.000 0.436 18 A N 1.175 124.020 122.820 0.041 0.000 1.969 18 A HA 0.237 4.557 4.320 -0.001 0.000 0.218 18 A C 2.589 180.210 177.584 0.062 0.000 1.169 18 A CA 1.651 53.711 52.037 0.037 0.000 0.635 18 A CB -0.905 18.105 19.000 0.017 0.000 0.810 18 A HN 0.503 nan 8.150 nan 0.000 0.445 19 A N -0.070 122.808 122.820 0.096 0.000 1.930 19 A HA 0.204 4.523 4.320 -0.001 0.000 0.217 19 A C 2.468 180.112 177.584 0.099 0.000 1.175 19 A CA 1.834 53.940 52.037 0.116 0.000 0.627 19 A CB -0.900 18.212 19.000 0.187 0.000 0.815 19 A HN 0.981 nan 8.150 nan 0.000 0.443 20 A N 0.010 122.892 122.820 0.103 0.000 1.902 20 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 20 A C 1.797 179.415 177.584 0.056 0.000 1.181 20 A CA 1.900 53.984 52.037 0.078 0.000 0.623 20 A CB -0.578 18.468 19.000 0.077 0.000 0.818 20 A HN 0.432 nan 8.150 nan 0.000 0.443 21 D N -0.377 120.054 120.400 0.052 0.000 2.144 21 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 21 D C 1.593 177.912 176.300 0.030 0.000 0.984 21 D CA 1.580 55.602 54.000 0.037 0.000 0.834 21 D CB -0.387 40.432 40.800 0.033 0.000 0.955 21 D HN 0.564 nan 8.370 nan 0.000 0.465 22 D N 0.121 120.542 120.400 0.036 0.000 2.117 22 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 22 D C 1.923 178.236 176.300 0.021 0.000 0.987 22 D CA 1.646 55.663 54.000 0.028 0.000 0.829 22 D CB -0.018 40.803 40.800 0.035 0.000 0.961 22 D HN 0.097 nan 8.370 nan 0.000 0.460 23 A N -0.006 122.831 122.820 0.027 0.000 1.898 23 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 23 A C 2.412 180.000 177.584 0.006 0.000 1.181 23 A CA 1.205 53.253 52.037 0.017 0.000 0.620 23 A CB -0.767 18.249 19.000 0.026 0.000 0.819 23 A HN 0.378 nan 8.150 nan 0.000 0.442 24 I N -0.144 120.434 120.570 0.012 0.000 2.252 24 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 24 I C 1.839 177.953 176.117 -0.005 0.000 1.102 24 I CA 1.300 62.603 61.300 0.005 0.000 1.385 24 I CB -0.460 37.552 38.000 0.019 0.000 1.064 24 I HN 0.218 nan 8.210 nan 0.000 0.414 25 D N 0.644 121.045 120.400 0.000 0.000 2.104 25 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 25 D C 2.218 178.508 176.300 -0.018 0.000 0.994 25 D CA 1.222 55.219 54.000 -0.005 0.000 0.830 25 D CB -0.243 40.557 40.800 0.001 0.000 0.959 25 D HN 0.089 nan 8.370 nan 0.000 0.452 26 R N 0.969 121.457 120.500 -0.019 0.000 2.081 26 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 26 R C 1.982 178.249 176.300 -0.054 0.000 1.131 26 R CA 1.675 57.756 56.100 -0.030 0.000 0.960 26 R CB -0.817 29.470 30.300 -0.022 0.000 0.856 26 R HN 0.100 nan 8.270 nan 0.000 0.436 27 A N 0.638 123.421 122.820 -0.061 0.000 1.908 27 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 27 A C 1.953 179.465 177.584 -0.120 0.000 1.181 27 A CA 1.801 53.773 52.037 -0.108 0.000 0.627 27 A CB -0.532 18.413 19.000 -0.091 0.000 0.818 27 A HN 0.539 nan 8.150 nan 0.000 0.445 28 E N -0.346 119.810 120.200 -0.072 0.000 2.268 28 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 28 E C 1.052 177.617 176.600 -0.059 0.000 0.995 28 E CA 0.777 57.141 56.400 -0.060 0.000 0.836 28 E CB -0.137 29.546 29.700 -0.028 0.000 0.763 28 E HN 0.527 nan 8.360 nan 0.000 0.491 29 D N -0.092 120.274 120.400 -0.057 0.000 2.178 29 D HA -0.098 4.541 4.640 -0.001 0.000 0.202 29 D C 1.950 178.212 176.300 -0.063 0.000 0.974 29 D CA 1.683 55.653 54.000 -0.049 0.000 0.841 29 D CB 0.062 40.838 40.800 -0.041 0.000 0.953 29 D HN 0.295 nan 8.370 nan 0.000 0.478 30 T N -3.024 111.474 114.554 -0.094 0.000 2.959 30 T HA 0.297 4.646 4.350 -0.001 0.000 0.254 30 T C 0.805 175.409 174.700 -0.161 0.000 1.003 30 T CA -0.250 61.783 62.100 -0.111 0.000 0.950 30 T CB 0.556 69.356 68.868 -0.113 0.000 1.090 30 T HN -0.093 nan 8.240 nan 0.000 0.503 31 L N 1.442 122.541 121.223 -0.207 0.000 2.354 31 L HA 0.679 5.019 4.340 -0.001 0.000 0.269 31 L C -1.190 175.580 176.870 -0.167 0.000 1.005 31 L CA -1.148 53.513 54.840 -0.298 0.000 0.819 31 L CB 2.045 43.727 42.059 -0.628 0.000 1.311 31 L HN -0.047 nan 8.230 nan 0.000 0.423 32 D N 1.305 121.642 120.400 -0.104 0.000 2.253 32 D HA 0.298 4.937 4.640 -0.001 0.000 0.249 32 D C -0.197 176.135 176.300 0.054 0.000 1.049 32 D CA 0.133 54.125 54.000 -0.014 0.000 0.929 32 D CB 0.608 41.416 40.800 0.013 0.000 1.176 32 D HN 0.451 nan 8.370 nan 0.000 0.437 33 N N 0.089 118.833 118.700 0.074 0.000 2.783 33 N HA -0.148 4.591 4.740 -0.001 0.000 0.247 33 N C -0.978 174.635 175.510 0.172 0.000 1.089 33 N CA 0.175 53.301 53.050 0.127 0.000 0.690 33 N CB -1.567 37.010 38.487 0.150 0.000 0.991 33 N HN 0.121 nan 8.380 nan 0.000 0.552 34 V N 1.112 121.092 119.914 0.110 0.000 2.485 34 V HA 0.072 4.191 4.120 -0.001 0.000 0.287 34 V C 1.820 177.975 176.094 0.102 0.000 1.022 34 V CA 0.372 62.732 62.300 0.100 0.000 1.067 34 V CB 1.310 33.149 31.823 0.026 0.000 0.967 34 V HN 0.292 nan 8.190 nan 0.000 0.479 35 V N 2.097 122.064 119.914 0.088 0.000 3.151 35 V HA 0.460 4.580 4.120 -0.001 0.000 0.241 35 V C 0.185 176.443 176.094 0.274 0.000 1.173 35 V CA 0.215 62.624 62.300 0.182 0.000 1.154 35 V CB -0.051 31.947 31.823 0.292 0.000 0.898 35 V HN 0.866 nan 8.190 nan 0.000 0.473 36 W N -0.972 120.322 121.300 -0.009 0.000 2.989 36 W HA 0.871 5.527 4.660 -0.007 0.000 0.344 36 W C -1.173 175.341 176.519 -0.009 0.000 1.233 36 W CA -0.929 56.399 57.345 -0.029 0.000 1.187 36 W CB 0.828 30.238 29.460 -0.082 0.000 1.443 36 W HN 0.131 nan 8.180 nan 0.000 0.573 37 A N 1.120 124.093 122.820 0.255 0.000 2.475 37 A HA 0.769 5.088 4.320 -0.001 0.000 0.301 37 A C -1.425 176.314 177.584 0.257 0.000 1.059 37 A CA -0.913 51.203 52.037 0.133 0.000 0.710 37 A CB 1.790 20.832 19.000 0.070 0.000 1.288 37 A HN 0.636 nan 8.150 nan 0.000 0.408 38 E N 0.995 121.310 120.200 0.191 0.000 2.176 38 E HA 0.455 4.805 4.350 -0.001 0.000 0.267 38 E C -1.046 175.602 176.600 0.080 0.000 0.893 38 E CA -0.827 55.667 56.400 0.157 0.000 0.761 38 E CB 2.297 32.106 29.700 0.183 0.000 1.133 38 E HN 0.388 nan 8.360 nan 0.000 0.409 39 V N 3.567 123.513 119.914 0.053 0.000 2.508 39 V HA -0.010 4.110 4.120 -0.001 0.000 0.281 39 V C 1.074 177.176 176.094 0.013 0.000 1.041 39 V CA 0.172 62.487 62.300 0.025 0.000 1.016 39 V CB 0.972 32.796 31.823 0.001 0.000 0.984 39 V HN 0.697 nan 8.190 nan 0.000 0.478 40 V N -0.177 119.743 119.914 0.009 0.000 3.604 40 V HA 0.546 4.665 4.120 -0.001 0.000 0.277 40 V C 0.125 176.213 176.094 -0.010 0.000 1.399 40 V CA 0.262 62.565 62.300 0.004 0.000 1.034 40 V CB 0.645 32.477 31.823 0.015 0.000 0.824 40 V HN 0.756 nan 8.190 nan 0.000 0.439 41 D N -0.710 119.679 120.400 -0.019 0.000 2.685 41 D HA 0.522 5.161 4.640 -0.001 0.000 0.236 41 D C -1.414 174.855 176.300 -0.051 0.000 1.233 41 D CA -0.203 53.777 54.000 -0.032 0.000 0.760 41 D CB 2.248 43.043 40.800 -0.007 0.000 1.410 41 D HN 0.364 nan 8.370 nan 0.000 0.439 42 Q N 0.050 119.793 119.800 -0.095 0.000 2.389 42 Q HA 0.806 5.145 4.340 -0.001 0.000 0.277 42 Q C -0.627 175.366 176.000 -0.013 0.000 1.082 42 Q CA -1.106 54.618 55.803 -0.132 0.000 0.810 42 Q CB 2.944 31.339 28.738 -0.572 0.000 1.374 42 Q HN 0.506 nan 8.270 nan 0.000 0.422 43 G N -0.168 108.747 108.800 0.192 0.000 2.600 43 G HA2 0.640 4.599 3.960 -0.001 0.000 0.293 43 G HA3 0.640 4.599 3.960 -0.001 0.000 0.293 43 G C -1.756 173.334 174.900 0.318 0.000 1.408 43 G CA -0.478 44.752 45.100 0.216 0.000 0.782 43 G HN 0.345 nan 8.290 nan 0.000 0.482 44 V N 0.299 120.316 119.914 0.171 0.000 2.569 44 V HA 0.525 4.644 4.120 -0.001 0.000 0.301 44 V C -0.726 175.349 176.094 -0.030 0.000 1.044 44 V CA -0.756 61.566 62.300 0.037 0.000 0.874 44 V CB 1.572 33.411 31.823 0.028 0.000 1.002 44 V HN 0.874 nan 8.190 nan 0.000 0.424 45 E N 3.472 123.620 120.200 -0.088 0.000 2.229 45 E HA 0.572 4.921 4.350 -0.001 0.000 0.283 45 E C -0.181 176.356 176.600 -0.105 0.000 1.030 45 E CA 0.127 56.483 56.400 -0.073 0.000 0.836 45 E CB 1.245 30.907 29.700 -0.063 0.000 1.068 45 E HN 0.586 nan 8.360 nan 0.000 0.401 46 I N 2.281 122.810 120.570 -0.068 0.000 3.878 46 I HA 0.283 4.452 4.170 -0.001 0.000 0.273 46 I C 1.337 177.426 176.117 -0.047 0.000 1.165 46 I CA 0.046 61.306 61.300 -0.066 0.000 1.360 46 I CB 0.483 38.457 38.000 -0.044 0.000 1.539 46 I HN 0.602 nan 8.210 nan 0.000 0.447 47 G N 0.748 109.529 108.800 -0.032 0.000 4.420 47 G HA2 0.564 4.523 3.960 -0.001 0.000 0.299 47 G HA3 0.564 4.523 3.960 -0.001 0.000 0.299 47 G C 0.328 175.215 174.900 -0.021 0.000 1.343 47 G CA 0.608 45.694 45.100 -0.023 0.000 1.272 47 G HN 0.385 nan 8.290 nan 0.000 0.610 48 A N -0.545 122.259 122.820 -0.026 0.000 2.709 48 A HA 0.494 4.813 4.320 -0.001 0.000 0.212 48 A C 0.139 177.706 177.584 -0.027 0.000 1.280 48 A CA 0.598 52.621 52.037 -0.023 0.000 1.034 48 A CB 0.145 19.134 19.000 -0.019 0.000 1.255 48 A HN 1.022 nan 8.150 nan 0.000 0.547 49 V N -2.396 117.496 119.914 -0.036 0.000 2.914 49 V HA 0.588 4.707 4.120 -0.001 0.000 0.314 49 V C 0.648 176.717 176.094 -0.040 0.000 1.084 49 V CA -0.429 61.846 62.300 -0.041 0.000 0.963 49 V CB 1.521 33.309 31.823 -0.059 0.000 1.025 49 V HN 0.314 nan 8.190 nan 0.000 0.432 50 E N 0.877 121.056 120.200 -0.035 0.000 2.046 50 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 50 E C 0.410 176.988 176.600 -0.038 0.000 0.982 50 E CA 0.975 57.357 56.400 -0.030 0.000 0.800 50 E CB 0.295 29.981 29.700 -0.022 0.000 0.756 50 E HN 0.793 nan 8.360 nan 0.000 0.449 51 E N 1.090 121.261 120.200 -0.048 0.000 2.195 51 E HA 0.254 4.603 4.350 -0.001 0.000 0.271 51 E C -0.669 175.863 176.600 -0.114 0.000 0.923 51 E CA -0.616 55.748 56.400 -0.061 0.000 0.790 51 E CB 1.370 31.045 29.700 -0.042 0.000 1.155 51 E HN 0.017 nan 8.360 nan 0.000 0.402 52 R N 0.870 121.277 120.500 -0.155 0.000 2.566 52 R HA 0.027 4.366 4.340 -0.001 0.000 0.273 52 R C -0.311 175.711 176.300 -0.463 0.000 0.981 52 R CA 0.831 56.749 56.100 -0.303 0.000 1.091 52 R CB 0.280 30.355 30.300 -0.374 0.000 0.924 52 R HN 0.290 nan 8.270 nan 0.000 0.411 53 T N 3.996 118.268 114.554 -0.470 0.000 2.815 53 T HA 0.265 4.614 4.350 -0.001 0.000 0.289 53 T C -0.873 173.540 174.700 -0.477 0.000 1.000 53 T CA -0.596 61.266 62.100 -0.397 0.000 0.958 53 T CB 0.337 69.103 68.868 -0.170 0.000 0.944 53 T HN 0.271 nan 8.240 nan 0.000 0.442 54 Y N 2.190 122.440 120.300 -0.083 0.000 2.346 54 Y HA 0.391 4.939 4.550 -0.003 0.000 0.330 54 Y C 1.154 177.084 175.900 0.051 0.000 1.178 54 Y CA -0.509 57.531 58.100 -0.100 0.000 1.331 54 Y CB 0.658 38.880 38.460 -0.396 0.000 1.253 54 Y HN 0.420 nan 8.280 nan 0.000 0.529 55 Q N 1.495 121.482 119.800 0.311 0.000 2.347 55 Q HA 0.524 4.864 4.340 -0.001 0.000 0.271 55 Q C -1.247 174.929 176.000 0.293 0.000 1.064 55 Q CA -0.875 55.067 55.803 0.231 0.000 0.800 55 Q CB 2.585 31.405 28.738 0.137 0.000 1.304 55 Q HN 0.608 nan 8.270 nan 0.000 0.438 56 T N 1.579 116.254 114.554 0.202 0.000 2.881 56 T HA 0.243 4.593 4.350 -0.001 0.000 0.291 56 T C -1.091 173.659 174.700 0.083 0.000 0.990 56 T CA -0.587 61.600 62.100 0.145 0.000 0.976 56 T CB 1.418 70.383 68.868 0.162 0.000 0.970 56 T HN 0.503 nan 8.240 nan 0.000 0.438 57 E N 2.923 123.154 120.200 0.052 0.000 2.197 57 E HA 0.576 4.925 4.350 -0.001 0.000 0.281 57 E C -0.719 175.900 176.600 0.031 0.000 0.995 57 E CA -0.783 55.639 56.400 0.038 0.000 0.808 57 E CB 0.810 30.527 29.700 0.028 0.000 1.093 57 E HN 0.496 nan 8.360 nan 0.000 0.394 58 V N 1.473 121.406 119.914 0.032 0.000 2.789 58 V HA 0.405 4.524 4.120 -0.001 0.000 0.311 58 V C -0.602 175.506 176.094 0.023 0.000 1.073 58 V CA -1.209 61.110 62.300 0.032 0.000 0.921 58 V CB 1.783 33.628 31.823 0.036 0.000 1.009 58 V HN 0.606 nan 8.190 nan 0.000 0.426 59 Q N 2.240 122.054 119.800 0.023 0.000 2.307 59 Q HA 0.446 4.786 4.340 -0.001 0.000 0.259 59 Q C -0.663 175.311 176.000 -0.044 0.000 0.998 59 Q CA -0.128 55.676 55.803 0.002 0.000 0.923 59 Q CB 1.803 30.549 28.738 0.014 0.000 1.196 59 Q HN 0.734 nan 8.270 nan 0.000 0.416 60 V N 2.273 122.160 119.914 -0.046 0.000 2.350 60 V HA 0.477 4.596 4.120 -0.001 0.000 0.276 60 V C 0.109 176.125 176.094 -0.130 0.000 1.028 60 V CA -0.755 61.495 62.300 -0.084 0.000 0.860 60 V CB 1.243 33.058 31.823 -0.014 0.000 0.990 60 V HN 0.771 nan 8.190 nan 0.000 0.453 61 A N 6.264 128.799 122.820 -0.475 0.000 2.301 61 A HA 0.930 5.249 4.320 -0.001 0.000 0.312 61 A C -0.658 176.744 177.584 -0.302 0.000 1.182 61 A CA -0.366 51.235 52.037 -0.727 0.000 0.826 61 A CB 0.427 18.178 19.000 -2.082 0.000 1.134 61 A HN 0.925 nan 8.150 nan 0.000 0.501 62 F N -0.260 119.543 119.950 -0.245 0.000 2.588 62 F HA 0.708 5.234 4.527 -0.001 0.000 0.310 62 F C -0.374 175.486 175.800 0.100 0.000 1.082 62 F CA -0.991 56.974 58.000 -0.058 0.000 0.929 62 F CB 1.501 40.470 39.000 -0.051 0.000 1.254 62 F HN 0.572 nan 8.300 nan 0.000 0.455 63 E N 3.036 123.392 120.200 0.260 0.000 2.229 63 E HA 0.393 4.742 4.350 -0.001 0.000 0.283 63 E C -1.025 175.595 176.600 0.034 0.000 1.030 63 E CA -0.610 55.849 56.400 0.099 0.000 0.836 63 E CB 1.000 30.775 29.700 0.124 0.000 1.068 63 E HN 0.710 nan 8.360 nan 0.000 0.401 64 L N 4.589 125.749 121.223 -0.105 0.000 2.397 64 L HA 0.272 4.611 4.340 -0.001 0.000 0.271 64 L C -0.052 176.797 176.870 -0.034 0.000 1.148 64 L CA -0.018 54.796 54.840 -0.043 0.000 0.825 64 L CB 0.484 42.482 42.059 -0.101 0.000 1.117 64 L HN 0.834 nan 8.230 nan 0.000 0.456 65 D N 0.000 120.406 120.400 0.010 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 65 D CA 0.000 54.001 54.000 0.002 0.000 0.868 65 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683