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 1vpf_1_C DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.114 176.094 0.033 0.000 1.182 14 V CA 0.000 62.317 62.300 0.029 0.000 1.235 14 V CB 0.000 31.842 31.823 0.032 0.000 1.184 15 V N 5.458 125.392 119.914 0.033 0.000 2.529 15 V HA 0.223 4.344 4.120 0.001 0.000 0.292 15 V C 0.779 176.904 176.094 0.052 0.000 1.028 15 V CA -0.472 61.848 62.300 0.033 0.000 1.074 15 V CB 0.709 32.545 31.823 0.023 0.000 0.958 15 V HN 0.702 nan 8.190 nan 0.000 0.481 16 K N 3.311 123.743 120.400 0.052 0.000 2.414 16 K HA 0.043 4.363 4.320 0.001 0.000 0.272 16 K C 0.846 177.512 176.600 0.111 0.000 0.993 16 K CA -0.107 56.232 56.287 0.086 0.000 0.964 16 K CB 0.243 32.785 32.500 0.071 0.000 0.925 16 K HN 0.613 nan 8.250 nan 0.000 0.487 17 F N 2.498 122.472 119.950 0.040 0.000 2.115 17 F HA -0.297 4.231 4.527 0.002 0.000 0.300 17 F C 1.774 177.630 175.800 0.095 0.000 1.092 17 F CA 1.815 59.852 58.000 0.061 0.000 1.245 17 F CB 0.001 39.024 39.000 0.039 0.000 0.995 17 F HN 0.377 nan 8.300 nan 0.000 0.481 18 M N 0.235 119.826 119.600 -0.015 0.000 2.229 18 M HA -0.166 4.315 4.480 0.001 0.000 0.264 18 M C 1.721 177.978 176.300 -0.072 0.000 1.063 18 M CA 1.377 56.627 55.300 -0.084 0.000 1.114 18 M CB -1.239 31.381 32.600 0.034 0.000 1.387 18 M HN 0.181 nan 8.290 nan 0.000 0.420 19 D N 0.142 120.517 120.400 -0.041 0.000 2.117 19 D HA -0.089 4.551 4.640 0.001 0.000 0.198 19 D C 2.206 178.469 176.300 -0.062 0.000 0.982 19 D CA 1.106 55.085 54.000 -0.035 0.000 0.828 19 D CB -0.459 40.333 40.800 -0.014 0.000 0.967 19 D HN 0.208 nan 8.370 nan 0.000 0.464 20 V N 0.580 120.443 119.914 -0.085 0.000 2.343 20 V HA -0.267 3.854 4.120 0.001 0.000 0.247 20 V C 2.284 178.285 176.094 -0.156 0.000 1.051 20 V CA 1.319 63.561 62.300 -0.097 0.000 1.036 20 V CB -0.860 30.920 31.823 -0.072 0.000 0.654 20 V HN 0.102 nan 8.190 nan 0.000 0.451 21 Y N 0.922 120.999 120.300 -0.373 0.000 2.114 21 Y HA -0.301 4.250 4.550 0.002 0.000 0.284 21 Y C 2.775 178.596 175.900 -0.132 0.000 1.143 21 Y CA 2.296 60.190 58.100 -0.344 0.000 1.135 21 Y CB -0.208 37.878 38.460 -0.624 0.000 0.980 21 Y HN 0.215 nan 8.280 nan 0.000 0.499 22 Q N -0.292 119.482 119.800 -0.044 0.000 2.050 22 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 22 Q C 2.387 178.338 176.000 -0.083 0.000 0.980 22 Q CA 1.816 57.593 55.803 -0.043 0.000 0.840 22 Q CB -0.174 28.550 28.738 -0.023 0.000 0.898 22 Q HN 0.343 nan 8.270 nan 0.000 0.424 23 R N -0.347 120.100 120.500 -0.090 0.000 2.152 23 R HA -0.083 4.258 4.340 0.001 0.000 0.232 23 R C 2.239 178.528 176.300 -0.018 0.000 1.117 23 R CA 1.501 57.550 56.100 -0.085 0.000 0.981 23 R CB -0.104 30.164 30.300 -0.053 0.000 0.870 23 R HN 0.312 nan 8.270 nan 0.000 0.451 24 S N -1.194 114.476 115.700 -0.050 0.000 2.524 24 S HA -0.030 4.441 4.470 0.001 0.000 0.216 24 S C 0.487 175.066 174.600 -0.036 0.000 0.987 24 S CA -0.485 57.697 58.200 -0.031 0.000 0.909 24 S CB -0.133 63.017 63.200 -0.083 0.000 0.781 24 S HN 0.243 nan 8.310 nan 0.000 0.521 25 Y N 2.677 122.868 120.300 -0.182 0.000 2.511 25 Y HA 0.235 4.785 4.550 0.001 0.000 0.332 25 Y C 0.880 176.813 175.900 0.054 0.000 1.177 25 Y CA -1.206 56.792 58.100 -0.169 0.000 1.422 25 Y CB 0.149 38.452 38.460 -0.261 0.000 1.271 25 Y HN 0.383 nan 8.280 nan 0.000 0.550 26 c N 8.846 126.928 118.600 -0.862 0.000 1.694 26 c HA 0.070 4.641 4.570 0.001 0.000 0.433 26 c C -0.252 173.754 174.090 -0.140 0.000 1.519 26 c CA 1.076 57.077 56.329 -0.547 0.000 1.542 26 c CB -2.640 39.428 42.510 -0.737 0.000 2.847 26 c HN 1.089 nan 8.230 nan 0.000 0.589 27 H N 2.760 121.744 119.070 -0.142 0.000 2.987 27 H HA 0.619 5.176 4.556 0.001 0.000 0.316 27 H C -3.413 171.900 175.328 -0.025 0.000 1.380 27 H CA -1.679 54.343 56.048 -0.044 0.000 1.160 27 H CB 0.433 30.193 29.762 -0.004 0.000 1.865 27 H HN 0.234 nan 8.280 nan 0.000 0.521 28 P HA 0.259 nan 4.420 nan 0.000 0.276 28 P C -0.897 176.348 177.300 -0.091 0.000 1.243 28 P CA -0.088 62.990 63.100 -0.037 0.000 0.768 28 P CB 0.618 32.352 31.700 0.058 0.000 0.856 29 I N 0.982 121.442 120.570 -0.183 0.000 2.730 29 I HA 0.314 4.485 4.170 0.001 0.000 0.298 29 I C -0.180 175.884 176.117 -0.087 0.000 1.089 29 I CA -1.250 59.970 61.300 -0.134 0.000 1.041 29 I CB 2.088 39.936 38.000 -0.254 0.000 1.235 29 I HN 0.185 nan 8.210 nan 0.000 0.423 30 E N 4.316 124.487 120.200 -0.048 0.000 2.351 30 E HA 0.172 4.523 4.350 0.001 0.000 0.266 30 E C -1.226 175.329 176.600 -0.075 0.000 1.031 30 E CA 0.194 56.558 56.400 -0.060 0.000 0.911 30 E CB 0.608 30.283 29.700 -0.041 0.000 0.986 30 E HN 0.555 nan 8.360 nan 0.000 0.446 31 T N 5.279 119.775 114.554 -0.097 0.000 2.824 31 T HA 0.324 4.675 4.350 0.001 0.000 0.282 31 T C -0.239 174.394 174.700 -0.112 0.000 0.993 31 T CA -0.661 61.379 62.100 -0.100 0.000 0.967 31 T CB 0.669 69.470 68.868 -0.113 0.000 0.960 31 T HN 0.390 nan 8.240 nan 0.000 0.441 32 L N 3.564 124.728 121.223 -0.098 0.000 2.295 32 L HA 0.456 4.797 4.340 0.001 0.000 0.288 32 L C -0.224 176.577 176.870 -0.116 0.000 1.079 32 L CA -0.632 54.141 54.840 -0.111 0.000 0.830 32 L CB 0.418 42.426 42.059 -0.085 0.000 1.200 32 L HN 0.334 nan 8.230 nan 0.000 0.438 33 V N 2.125 121.943 119.914 -0.159 0.000 2.630 33 V HA 0.202 4.323 4.120 0.001 0.000 0.305 33 V C -0.147 175.851 176.094 -0.159 0.000 1.046 33 V CA -0.741 61.472 62.300 -0.146 0.000 0.934 33 V CB 2.195 33.919 31.823 -0.165 0.000 1.003 33 V HN 0.649 nan 8.190 nan 0.000 0.451 34 D N 1.729 122.072 120.400 -0.095 0.000 2.304 34 D HA 0.288 4.929 4.640 0.001 0.000 0.250 34 D C 1.096 177.323 176.300 -0.122 0.000 1.107 34 D CA -0.197 53.748 54.000 -0.092 0.000 0.885 34 D CB 0.993 41.800 40.800 0.012 0.000 1.192 34 D HN 0.447 nan 8.370 nan 0.000 0.436 35 I N 2.830 123.248 120.570 -0.254 0.000 2.361 35 I HA -0.251 3.920 4.170 0.001 0.000 0.251 35 I C 1.406 177.461 176.117 -0.103 0.000 1.133 35 I CA 0.616 61.750 61.300 -0.276 0.000 1.413 35 I CB -0.274 37.353 38.000 -0.622 0.000 1.073 35 I HN 0.532 nan 8.210 nan 0.000 0.424 36 F N 0.751 120.738 119.950 0.063 0.000 2.171 36 F HA -0.233 4.295 4.527 0.001 0.000 0.300 36 F C 2.690 178.544 175.800 0.089 0.000 1.090 36 F CA 1.232 59.302 58.000 0.117 0.000 1.293 36 F CB -0.945 38.130 39.000 0.124 0.000 1.013 36 F HN 0.152 nan 8.300 nan 0.000 0.486 37 Q N 0.658 120.593 119.800 0.224 0.000 2.124 37 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 37 Q C 1.883 177.940 176.000 0.095 0.000 0.977 37 Q CA 1.410 57.290 55.803 0.129 0.000 0.850 37 Q CB -0.037 28.744 28.738 0.073 0.000 0.901 37 Q HN 0.375 nan 8.270 nan 0.000 0.429 38 E N -0.607 119.663 120.200 0.116 0.000 2.076 38 E HA -0.083 4.268 4.350 0.001 0.000 0.190 38 E C 0.094 176.664 176.600 -0.051 0.000 0.979 38 E CA 0.755 57.199 56.400 0.075 0.000 0.807 38 E CB 0.057 29.917 29.700 0.267 0.000 0.761 38 E HN 0.311 nan 8.360 nan 0.000 0.454 39 Y N 1.097 121.420 120.300 0.038 0.000 2.837 39 Y HA 0.195 4.745 4.550 0.000 0.000 0.356 39 Y C -1.597 174.372 175.900 0.115 0.000 1.035 39 Y CA -2.057 56.060 58.100 0.027 0.000 1.165 39 Y CB 1.245 39.678 38.460 -0.044 0.000 1.147 39 Y HN 0.005 nan 8.280 nan 0.000 0.628 40 P HA -0.112 nan 4.420 nan 0.000 0.226 40 P C 0.386 177.772 177.300 0.143 0.000 1.153 40 P CA 1.238 64.438 63.100 0.166 0.000 0.777 40 P CB 0.681 32.435 31.700 0.089 0.000 0.794 41 D N 0.998 121.485 120.400 0.144 0.000 2.103 41 D HA -0.098 4.543 4.640 0.001 0.000 0.199 41 D C 0.741 177.124 176.300 0.138 0.000 0.978 41 D CA 1.181 55.252 54.000 0.117 0.000 0.829 41 D CB -0.597 40.264 40.800 0.101 0.000 0.981 41 D HN 0.244 nan 8.370 nan 0.000 0.464 42 E N 0.239 120.542 120.200 0.171 0.000 2.594 42 E HA 0.155 4.506 4.350 0.001 0.000 0.300 42 E C 0.957 177.752 176.600 0.324 0.000 1.568 42 E CA -0.113 56.359 56.400 0.120 0.000 1.811 42 E CB -0.311 29.307 29.700 -0.137 0.000 1.458 42 E HN 0.305 nan 8.360 nan 0.000 0.470 43 I N 0.710 121.410 120.570 0.217 0.000 3.111 43 I HA -0.167 4.004 4.170 0.001 0.000 0.272 43 I C 0.922 177.041 176.117 0.004 0.000 1.268 43 I CA 0.683 61.981 61.300 -0.003 0.000 1.467 43 I CB 0.174 38.068 38.000 -0.178 0.000 1.087 43 I HN 0.202 nan 8.210 nan 0.000 0.467 44 E N -0.312 120.004 120.200 0.194 0.000 2.502 44 E HA -0.030 4.321 4.350 0.001 0.000 0.194 44 E C -0.350 176.337 176.600 0.145 0.000 1.062 44 E CA 0.480 56.956 56.400 0.128 0.000 0.867 44 E CB -0.106 29.641 29.700 0.077 0.000 0.888 44 E HN 0.333 nan 8.360 nan 0.000 0.510 45 Y N -0.183 120.108 120.300 -0.016 0.000 2.565 45 Y HA 0.502 5.052 4.550 0.001 0.000 0.325 45 Y C 0.032 175.856 175.900 -0.126 0.000 1.221 45 Y CA -1.928 56.062 58.100 -0.183 0.000 1.316 45 Y CB 0.624 38.805 38.460 -0.466 0.000 1.404 45 Y HN -0.201 nan 8.280 nan 0.000 0.527 46 I N 1.538 122.025 120.570 -0.138 0.000 2.476 46 I HA 0.259 4.430 4.170 0.001 0.000 0.281 46 I C -1.251 174.721 176.117 -0.243 0.000 1.040 46 I CA -0.350 60.910 61.300 -0.066 0.000 1.094 46 I CB 0.291 38.292 38.000 0.001 0.000 1.219 46 I HN 0.226 nan 8.210 nan 0.000 0.450 47 F N 4.721 124.649 119.950 -0.037 0.000 2.371 47 F HA 0.585 5.112 4.527 0.001 0.000 0.329 47 F C 0.613 176.369 175.800 -0.073 0.000 1.107 47 F CA -0.521 57.425 58.000 -0.090 0.000 1.137 47 F CB 1.002 39.877 39.000 -0.208 0.000 1.214 47 F HN 0.261 nan 8.300 nan 0.000 0.536 48 K N 4.320 124.822 120.400 0.169 0.000 2.652 48 K HA 0.329 4.650 4.320 0.001 0.000 0.249 48 K C -3.130 173.511 176.600 0.069 0.000 0.986 48 K CA -1.809 54.526 56.287 0.080 0.000 0.867 48 K CB 1.874 34.407 32.500 0.055 0.000 1.201 48 K HN 0.218 nan 8.250 nan 0.000 0.450 49 P HA 0.012 nan 4.420 nan 0.000 0.272 49 P C 0.424 177.715 177.300 -0.016 0.000 1.223 49 P CA -0.197 62.902 63.100 -0.002 0.000 0.784 49 P CB 1.330 33.009 31.700 -0.035 0.000 0.923 50 S N 0.228 115.911 115.700 -0.028 0.000 2.481 50 S HA -0.007 4.464 4.470 0.001 0.000 0.231 50 S C 1.059 175.564 174.600 -0.158 0.000 0.996 50 S CA 0.176 58.332 58.200 -0.074 0.000 0.942 50 S CB -1.159 62.019 63.200 -0.037 0.000 0.768 50 S HN 0.737 nan 8.310 nan 0.000 0.520 51 C N 0.374 119.588 119.300 -0.143 0.000 2.889 51 C HA 0.953 5.414 4.460 0.001 0.000 0.307 51 C C -0.491 174.359 174.990 -0.233 0.000 1.251 51 C CA -0.751 58.154 59.018 -0.188 0.000 1.593 51 C CB 1.219 28.883 27.740 -0.127 0.000 2.104 51 C HN 0.551 nan 8.230 nan 0.000 0.476 52 V N -1.684 118.032 119.914 -0.330 0.000 2.876 52 V HA 0.882 5.003 4.120 0.001 0.000 0.312 52 V C -2.882 173.033 176.094 -0.298 0.000 1.085 52 V CA -1.972 60.104 62.300 -0.373 0.000 0.945 52 V CB 1.920 33.317 31.823 -0.710 0.000 1.017 52 V HN 0.912 nan 8.190 nan 0.000 0.428 53 P HA 0.522 nan 4.420 nan 0.000 0.292 53 P C -1.120 176.082 177.300 -0.164 0.000 1.326 53 P CA -0.109 62.895 63.100 -0.160 0.000 0.787 53 P CB 1.134 32.770 31.700 -0.108 0.000 0.903 54 L N 3.505 124.628 121.223 -0.167 0.000 2.354 54 L HA 0.552 4.893 4.340 0.001 0.000 0.264 54 L C 0.537 177.327 176.870 -0.134 0.000 1.008 54 L CA -1.190 53.559 54.840 -0.150 0.000 0.819 54 L CB 2.052 43.999 42.059 -0.186 0.000 1.339 54 L HN 0.163 nan 8.230 nan 0.000 0.420 55 M N 2.941 122.470 119.600 -0.117 0.000 2.120 55 M HA 0.393 4.874 4.480 0.001 0.000 0.354 55 M C -0.522 175.664 176.300 -0.190 0.000 1.287 55 M CA -0.050 55.188 55.300 -0.103 0.000 1.103 55 M CB 0.609 33.183 32.600 -0.043 0.000 1.623 55 M HN 0.426 nan 8.290 nan 0.000 0.471 56 R N 1.339 121.731 120.500 -0.180 0.000 2.771 56 R HA 0.449 4.790 4.340 0.001 0.000 0.274 56 R C -1.206 175.102 176.300 0.014 0.000 0.987 56 R CA -0.613 55.345 56.100 -0.236 0.000 0.908 56 R CB 1.585 31.716 30.300 -0.280 0.000 1.213 56 R HN 0.670 nan 8.270 nan 0.000 0.468 57 c N 1.324 120.114 118.600 0.317 0.000 2.648 57 c HA 0.610 5.181 4.570 0.001 0.000 0.419 57 c C 1.170 175.226 174.090 -0.056 0.000 1.352 57 c CA 0.220 56.592 56.329 0.071 0.000 1.816 57 c CB -0.297 42.235 42.510 0.037 0.000 2.598 57 c HN 0.813 nan 8.230 nan 0.000 0.598 58 G N 1.207 109.898 108.800 -0.182 0.000 2.682 58 G HA2 0.807 4.768 3.960 0.001 0.000 0.290 58 G HA3 0.807 4.768 3.960 0.001 0.000 0.290 58 G C -0.450 174.300 174.900 -0.249 0.000 1.425 58 G CA 0.410 45.393 45.100 -0.194 0.000 0.807 58 G HN 1.601 nan 8.290 nan 0.000 0.482 59 G N -1.963 106.726 108.800 -0.186 0.000 2.582 59 G HA2 0.374 4.334 3.960 0.001 0.000 0.222 59 G HA3 0.374 4.334 3.960 0.001 0.000 0.222 59 G C 0.040 174.834 174.900 -0.176 0.000 1.311 59 G CA 0.222 45.221 45.100 -0.169 0.000 0.915 59 G HN 2.345 nan 8.290 nan 0.000 0.528 60 C N -1.871 117.306 119.300 -0.206 0.000 2.707 60 C HA 0.863 5.324 4.460 0.001 0.000 0.313 60 C C 0.612 175.436 174.990 -0.277 0.000 1.209 60 C CA -0.789 58.117 59.018 -0.186 0.000 1.635 60 C CB 0.909 28.592 27.740 -0.094 0.000 2.206 60 C HN 1.185 nan 8.230 nan 0.000 0.485 61 c N 2.442 120.947 118.600 -0.157 0.000 2.358 61 c HA 0.469 5.040 4.570 0.001 0.000 0.342 61 c C 0.408 174.548 174.090 0.083 0.000 1.234 61 c CA -0.167 56.134 56.329 -0.046 0.000 1.969 61 c CB 0.198 42.689 42.510 -0.031 0.000 2.346 61 c HN 0.901 nan 8.230 nan 0.000 0.525 62 N N 3.394 122.224 118.700 0.216 0.000 3.083 62 N HA 0.229 4.970 4.740 0.001 0.000 0.260 62 N C -1.050 174.550 175.510 0.150 0.000 1.163 62 N CA 0.394 53.562 53.050 0.197 0.000 1.060 62 N CB 0.229 38.903 38.487 0.311 0.000 1.345 62 N HN 0.737 nan 8.380 nan 0.000 0.515 63 D N 0.377 120.836 120.400 0.098 0.000 2.785 63 D HA 0.010 4.651 4.640 0.001 0.000 0.239 63 D C -0.354 175.975 176.300 0.047 0.000 1.142 63 D CA -0.260 53.784 54.000 0.073 0.000 0.734 63 D CB 1.066 41.913 40.800 0.077 0.000 1.820 63 D HN 0.047 nan 8.370 nan 0.000 0.461 64 E N 0.641 120.863 120.200 0.037 0.000 2.479 64 E HA 0.231 4.582 4.350 0.001 0.000 0.193 64 E C 1.619 178.231 176.600 0.019 0.000 1.049 64 E CA 0.568 56.982 56.400 0.024 0.000 0.870 64 E CB 0.457 30.170 29.700 0.021 0.000 0.944 64 E HN 0.488 nan 8.360 nan 0.000 0.492 65 G N -0.274 108.540 108.800 0.024 0.000 2.545 65 G HA2 0.094 4.055 3.960 0.001 0.000 0.212 65 G HA3 0.094 4.055 3.960 0.001 0.000 0.212 65 G C 0.437 175.347 174.900 0.017 0.000 1.144 65 G CA -0.136 44.976 45.100 0.019 0.000 0.813 65 G HN 0.084 nan 8.290 nan 0.000 0.531 66 L N 1.054 122.291 121.223 0.024 0.000 2.357 66 L HA 0.550 4.891 4.340 0.001 0.000 0.273 66 L C -0.237 176.632 176.870 -0.001 0.000 1.080 66 L CA -0.734 54.117 54.840 0.019 0.000 0.803 66 L CB 1.595 43.679 42.059 0.042 0.000 1.174 66 L HN 0.356 nan 8.230 nan 0.000 0.443 67 E N 0.857 121.047 120.200 -0.017 0.000 2.314 67 E HA 0.299 4.650 4.350 0.001 0.000 0.272 67 E C -1.496 175.068 176.600 -0.061 0.000 0.884 67 E CA -0.922 55.455 56.400 -0.038 0.000 0.753 67 E CB 1.942 31.623 29.700 -0.031 0.000 1.213 67 E HN 0.483 nan 8.360 nan 0.000 0.432 68 c N 3.308 121.853 118.600 -0.092 0.000 2.442 68 c HA 0.534 5.105 4.570 0.001 0.000 0.362 68 c C -0.020 174.010 174.090 -0.099 0.000 1.242 68 c CA -0.029 56.227 56.329 -0.121 0.000 1.741 68 c CB -0.683 41.725 42.510 -0.171 0.000 2.378 68 c HN 0.547 nan 8.230 nan 0.000 0.549 69 V N 8.718 128.572 119.914 -0.101 0.000 2.962 69 V HA 0.711 4.832 4.120 0.001 0.000 0.313 69 V C -2.216 173.777 176.094 -0.169 0.000 1.099 69 V CA -1.787 60.439 62.300 -0.124 0.000 0.971 69 V CB 3.049 34.818 31.823 -0.091 0.000 1.028 69 V HN 0.805 nan 8.190 nan 0.000 0.430 70 P HA 0.216 nan 4.420 nan 0.000 0.276 70 P C -0.041 177.151 177.300 -0.180 0.000 1.230 70 P CA 0.133 63.030 63.100 -0.338 0.000 0.776 70 P CB 1.113 32.368 31.700 -0.743 0.000 0.888 71 T N -1.461 113.026 114.554 -0.111 0.000 3.040 71 T HA 0.240 4.591 4.350 0.001 0.000 0.266 71 T C 0.135 174.811 174.700 -0.040 0.000 1.005 71 T CA -0.156 61.907 62.100 -0.061 0.000 0.906 71 T CB 0.236 69.084 68.868 -0.034 0.000 1.082 71 T HN 0.522 nan 8.240 nan 0.000 0.531 72 E N 0.312 120.489 120.200 -0.040 0.000 2.347 72 E HA 0.372 4.723 4.350 0.001 0.000 0.285 72 E C -1.735 174.872 176.600 0.012 0.000 0.925 72 E CA -0.459 55.936 56.400 -0.009 0.000 0.779 72 E CB 1.841 31.545 29.700 0.006 0.000 1.233 72 E HN 0.442 nan 8.360 nan 0.000 0.414 73 E N 1.101 121.317 120.200 0.027 0.000 2.423 73 E HA 0.663 5.014 4.350 0.001 0.000 0.269 73 E C -1.140 175.491 176.600 0.050 0.000 0.948 73 E CA -0.938 55.504 56.400 0.068 0.000 0.802 73 E CB 2.114 31.862 29.700 0.080 0.000 1.339 73 E HN 0.518 nan 8.360 nan 0.000 0.445 74 S N 0.175 115.909 115.700 0.057 0.000 2.688 74 S HA 0.535 5.006 4.470 0.001 0.000 0.275 74 S C -1.230 173.392 174.600 0.036 0.000 1.175 74 S CA -1.101 57.122 58.200 0.037 0.000 0.818 74 S CB 1.146 64.366 63.200 0.033 0.000 1.157 74 S HN 0.474 nan 8.310 nan 0.000 0.482 75 N N -0.555 118.161 118.700 0.026 0.000 2.319 75 N HA 0.747 5.488 4.740 0.001 0.000 0.305 75 N C -1.681 173.851 175.510 0.036 0.000 1.103 75 N CA -0.539 52.526 53.050 0.025 0.000 0.815 75 N CB 1.766 40.254 38.487 0.003 0.000 1.288 75 N HN 0.653 nan 8.380 nan 0.000 0.493 76 I N 0.866 121.475 120.570 0.064 0.000 2.465 76 I HA 0.409 4.580 4.170 0.001 0.000 0.291 76 I C -0.943 175.237 176.117 0.106 0.000 1.014 76 I CA -0.129 61.221 61.300 0.083 0.000 1.093 76 I CB 1.751 39.811 38.000 0.100 0.000 1.267 76 I HN 0.439 nan 8.210 nan 0.000 0.431 77 T N 8.341 122.938 114.554 0.071 0.000 2.794 77 T HA 0.669 5.020 4.350 0.001 0.000 0.280 77 T C -0.340 174.413 174.700 0.088 0.000 0.987 77 T CA -0.465 61.668 62.100 0.055 0.000 0.993 77 T CB 0.912 69.789 68.868 0.016 0.000 0.939 77 T HN 0.479 nan 8.240 nan 0.000 0.449 78 M N 2.168 121.843 119.600 0.125 0.000 2.518 78 M HA 0.362 4.843 4.480 0.001 0.000 0.300 78 M C -0.540 175.814 176.300 0.090 0.000 1.175 78 M CA -0.861 54.511 55.300 0.119 0.000 0.890 78 M CB 2.694 35.395 32.600 0.168 0.000 1.710 78 M HN 0.402 nan 8.290 nan 0.000 0.453 79 Q N 2.797 122.633 119.800 0.061 0.000 2.307 79 Q HA 0.457 4.798 4.340 0.001 0.000 0.259 79 Q C -1.017 175.022 176.000 0.065 0.000 0.998 79 Q CA 0.058 55.893 55.803 0.052 0.000 0.923 79 Q CB 0.930 29.691 28.738 0.038 0.000 1.196 79 Q HN 0.390 nan 8.270 nan 0.000 0.416 80 I N 2.951 123.568 120.570 0.080 0.000 2.569 80 I HA 0.389 4.560 4.170 0.001 0.000 0.296 80 I C 0.010 176.211 176.117 0.140 0.000 1.028 80 I CA -0.746 60.619 61.300 0.107 0.000 1.082 80 I CB 1.727 39.796 38.000 0.114 0.000 1.264 80 I HN 0.601 nan 8.210 nan 0.000 0.429 81 M N 5.860 125.545 119.600 0.143 0.000 2.318 81 M HA 0.520 5.001 4.480 0.001 0.000 0.347 81 M C -0.196 176.193 176.300 0.149 0.000 1.175 81 M CA -0.491 54.888 55.300 0.130 0.000 1.075 81 M CB 1.685 34.337 32.600 0.087 0.000 1.614 81 M HN 0.545 nan 8.290 nan 0.000 0.456 82 R N 2.006 122.553 120.500 0.079 0.000 2.668 82 R HA 0.876 5.216 4.340 0.001 0.000 0.272 82 R C -1.946 174.301 176.300 -0.088 0.000 1.019 82 R CA -0.849 55.197 56.100 -0.090 0.000 0.894 82 R CB 1.359 31.531 30.300 -0.213 0.000 1.228 82 R HN 0.665 nan 8.270 nan 0.000 0.460 83 I N 0.951 121.431 120.570 -0.149 0.000 2.569 83 I HA 0.427 4.598 4.170 0.001 0.000 0.290 83 I C -0.283 175.694 176.117 -0.234 0.000 1.088 83 I CA -0.979 60.224 61.300 -0.162 0.000 1.047 83 I CB 2.301 40.248 38.000 -0.088 0.000 1.237 83 I HN 0.498 nan 8.210 nan 0.000 0.421 84 K N 5.075 125.274 120.400 -0.334 0.000 2.102 84 K HA 0.407 4.728 4.320 0.001 0.000 0.244 84 K C -2.234 174.198 176.600 -0.281 0.000 1.021 84 K CA -1.559 54.453 56.287 -0.458 0.000 0.913 84 K CB 0.685 32.849 32.500 -0.560 0.000 1.062 84 K HN 0.344 nan 8.250 nan 0.000 0.485 85 P HA -0.072 nan 4.420 nan 0.000 0.263 85 P C -0.682 176.448 177.300 -0.283 0.000 1.276 85 P CA 0.833 63.750 63.100 -0.304 0.000 0.986 85 P CB 0.251 31.752 31.700 -0.333 0.000 1.105 86 H N 0.735 119.740 119.070 -0.108 0.000 4.657 86 H HA -0.234 4.323 4.556 0.001 0.000 0.067 86 H C 1.529 176.799 175.328 -0.097 0.000 0.627 86 H CA 1.248 57.246 56.048 -0.084 0.000 0.905 86 H CB -2.098 27.622 29.762 -0.069 0.000 0.459 86 H HN 0.426 nan 8.280 nan 0.000 0.818 87 Q N 1.771 121.595 119.800 0.040 0.000 2.741 87 Q HA -0.313 4.028 4.340 0.001 0.000 0.469 87 Q C 0.688 176.677 176.000 -0.017 0.000 0.526 87 Q CA 3.204 58.985 55.803 -0.037 0.000 1.025 87 Q CB -1.010 27.637 28.738 -0.152 0.000 1.575 87 Q HN 1.200 nan 8.270 nan 0.000 1.119 88 G N -1.168 107.596 108.800 -0.061 0.000 2.404 88 G HA2 0.203 4.164 3.960 0.001 0.000 0.298 88 G HA3 0.203 4.164 3.960 0.001 0.000 0.298 88 G C -1.906 173.022 174.900 0.047 0.000 1.577 88 G CA -0.571 44.548 45.100 0.031 0.000 0.847 88 G HN 0.278 nan 8.290 nan 0.000 0.598 89 Q N 1.141 121.004 119.800 0.105 0.000 2.276 89 Q HA 0.147 4.488 4.340 0.001 0.000 0.267 89 Q C -0.061 176.100 176.000 0.268 0.000 1.135 89 Q CA 0.657 56.531 55.803 0.118 0.000 0.910 89 Q CB -0.127 28.655 28.738 0.072 0.000 1.271 89 Q HN 0.654 nan 8.270 nan 0.000 0.417 90 H N 2.036 121.115 119.070 0.015 0.000 2.616 90 H HA 0.552 5.109 4.556 0.001 0.000 0.353 90 H C -0.521 174.828 175.328 0.035 0.000 1.170 90 H CA -0.976 55.088 56.048 0.026 0.000 1.212 90 H CB 2.222 32.005 29.762 0.036 0.000 1.653 90 H HN 0.476 nan 8.280 nan 0.000 0.537 91 I N 1.545 122.200 120.570 0.142 0.000 2.466 91 I HA 0.492 4.662 4.170 0.001 0.000 0.289 91 I C -0.537 175.626 176.117 0.077 0.000 1.026 91 I CA -0.076 61.281 61.300 0.095 0.000 1.078 91 I CB 1.239 39.273 38.000 0.056 0.000 1.249 91 I HN 0.741 nan 8.210 nan 0.000 0.429 92 G N 5.274 114.122 108.800 0.081 0.000 2.921 92 G HA2 0.523 4.484 3.960 0.001 0.000 0.291 92 G HA3 0.523 4.484 3.960 0.001 0.000 0.291 92 G C -1.699 173.221 174.900 0.032 0.000 1.370 92 G CA -0.539 44.592 45.100 0.053 0.000 0.847 92 G HN 0.538 nan 8.290 nan 0.000 0.532 93 E N -0.051 120.153 120.200 0.006 0.000 2.179 93 E HA 0.539 4.890 4.350 0.001 0.000 0.275 93 E C -0.692 175.865 176.600 -0.071 0.000 0.945 93 E CA -0.296 56.096 56.400 -0.012 0.000 0.792 93 E CB 2.220 31.914 29.700 -0.010 0.000 1.125 93 E HN 0.247 nan 8.360 nan 0.000 0.397 94 M N 1.412 120.945 119.600 -0.112 0.000 2.395 94 M HA 0.355 4.836 4.480 0.001 0.000 0.307 94 M C -0.759 175.302 176.300 -0.399 0.000 1.091 94 M CA -0.659 54.451 55.300 -0.317 0.000 0.919 94 M CB 2.407 34.728 32.600 -0.465 0.000 1.662 94 M HN 0.316 nan 8.290 nan 0.000 0.440 95 S N 1.902 117.344 115.700 -0.429 0.000 2.475 95 S HA 0.791 5.261 4.470 0.001 0.000 0.298 95 S C -1.210 173.009 174.600 -0.634 0.000 1.119 95 S CA -0.487 57.499 58.200 -0.358 0.000 1.085 95 S CB 0.786 63.898 63.200 -0.147 0.000 1.028 95 S HN 0.401 nan 8.310 nan 0.000 0.489 96 F N 1.427 121.390 119.950 0.022 0.000 2.563 96 F HA 0.509 5.038 4.527 0.003 0.000 0.316 96 F C -0.269 175.504 175.800 -0.046 0.000 1.076 96 F CA -1.051 56.938 58.000 -0.019 0.000 0.921 96 F CB 1.017 39.998 39.000 -0.032 0.000 1.209 96 F HN 0.296 nan 8.300 nan 0.000 0.462 97 L N 3.230 124.513 121.223 0.100 0.000 2.361 97 L HA 0.304 4.645 4.340 0.001 0.000 0.278 97 L C -0.392 176.476 176.870 -0.003 0.000 1.113 97 L CA 0.403 55.267 54.840 0.041 0.000 0.849 97 L CB 0.238 42.316 42.059 0.030 0.000 1.155 97 L HN 0.563 nan 8.230 nan 0.000 0.452 98 Q N 3.641 123.452 119.800 0.018 0.000 2.297 98 Q HA 0.392 4.733 4.340 0.001 0.000 0.268 98 Q C -1.233 174.830 176.000 0.106 0.000 1.045 98 Q CA -0.759 55.024 55.803 -0.033 0.000 0.861 98 Q CB 1.960 30.698 28.738 -0.000 0.000 1.344 98 Q HN 0.644 nan 8.270 nan 0.000 0.452 99 H N 0.966 120.031 119.070 -0.009 0.000 2.551 99 H HA 0.210 4.766 4.556 0.001 0.000 0.321 99 H C -0.146 175.178 175.328 -0.008 0.000 1.028 99 H CA -0.443 55.596 56.048 -0.014 0.000 1.215 99 H CB 1.041 30.785 29.762 -0.030 0.000 1.414 99 H HN 0.634 nan 8.280 nan 0.000 0.480 100 N N 1.918 120.689 118.700 0.118 0.000 2.392 100 N HA 0.015 4.756 4.740 0.001 0.000 0.177 100 N C -0.201 175.344 175.510 0.057 0.000 1.066 100 N CA 0.379 53.471 53.050 0.070 0.000 0.895 100 N CB 0.753 39.269 38.487 0.049 0.000 0.988 100 N HN 0.373 nan 8.380 nan 0.000 0.457 101 K N 0.061 120.488 120.400 0.045 0.000 2.550 101 K HA 0.479 4.800 4.320 0.001 0.000 0.252 101 K C -1.800 174.799 176.600 -0.002 0.000 0.943 101 K CA -0.547 55.757 56.287 0.029 0.000 0.806 101 K CB 1.396 33.908 32.500 0.020 0.000 1.289 101 K HN -0.054 nan 8.250 nan 0.000 0.435 102 c N 1.607 120.211 118.600 0.006 0.000 2.719 102 c HA 0.694 5.265 4.570 0.001 0.000 0.327 102 c C -0.799 173.285 174.090 -0.011 0.000 1.238 102 c CA -0.653 55.656 56.329 -0.033 0.000 1.727 102 c CB 1.522 44.004 42.510 -0.046 0.000 2.256 102 c HN 0.942 nan 8.230 nan 0.000 0.489 103 E N -0.405 119.775 120.200 -0.034 0.000 2.352 103 E HA 0.405 4.756 4.350 0.001 0.000 0.280 103 E C -1.679 174.908 176.600 -0.020 0.000 0.930 103 E CA -0.411 55.990 56.400 0.002 0.000 0.765 103 E CB 1.422 31.128 29.700 0.010 0.000 1.219 103 E HN 0.774 nan 8.360 nan 0.000 0.434 104 c N 4.362 122.973 118.600 0.019 0.000 2.464 104 c HA 0.520 5.090 4.570 0.001 0.000 0.370 104 c C -0.005 174.103 174.090 0.030 0.000 1.267 104 c CA -0.438 55.898 56.329 0.012 0.000 1.781 104 c CB -1.080 41.480 42.510 0.084 0.000 2.431 104 c HN 0.448 nan 8.230 nan 0.000 0.556 105 R N 3.842 124.345 120.500 0.005 0.000 2.905 105 R HA 0.621 4.962 4.340 0.001 0.000 0.260 105 R C -2.822 173.481 176.300 0.005 0.000 1.086 105 R CA -1.912 54.193 56.100 0.007 0.000 0.978 105 R CB 0.942 31.238 30.300 -0.007 0.000 1.215 105 R HN 0.354 nan 8.270 nan 0.000 0.480 106 P HA 0.199 nan 4.420 nan 0.000 0.277 106 P C -0.580 176.719 177.300 -0.002 0.000 1.240 106 P CA -0.273 62.830 63.100 0.005 0.000 0.798 106 P CB 0.999 32.703 31.700 0.007 0.000 0.979 107 K N 0.000 120.399 120.400 -0.001 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 107 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543