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 1t7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAQPH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcHNS 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 R N 0.594 121.055 120.500 -0.065 0.000 2.680 2 R HA 0.660 5.004 4.340 0.006 0.000 0.269 2 R C -2.042 174.170 176.300 -0.146 0.000 1.026 2 R CA -0.452 55.604 56.100 -0.073 0.000 0.889 2 R CB 1.829 32.090 30.300 -0.065 0.000 1.241 2 R HN 0.726 nan 8.270 nan 0.000 0.463 3 D N 0.700 121.015 120.400 -0.141 0.000 2.232 3 D HA 0.742 5.385 4.640 0.006 0.000 0.242 3 D C -0.402 175.475 176.300 -0.706 0.000 1.093 3 D CA 0.136 53.951 54.000 -0.309 0.000 0.845 3 D CB 1.709 42.548 40.800 0.065 0.000 1.124 3 D HN 0.785 nan 8.370 nan 0.000 0.467 4 A N 1.754 123.761 122.820 -1.355 0.000 2.483 4 A HA 0.412 4.736 4.320 0.006 0.000 0.294 4 A C -1.741 175.152 177.584 -1.150 0.000 1.077 4 A CA -0.846 50.338 52.037 -1.420 0.000 0.633 4 A CB 0.279 19.006 19.000 -0.455 0.000 1.318 4 A HN 0.373 nan 8.150 nan 0.000 0.455 5 Y N 0.557 120.552 120.300 -0.508 0.000 2.436 5 Y HA 0.413 4.969 4.550 0.009 0.000 0.336 5 Y C 0.908 176.705 175.900 -0.172 0.000 1.049 5 Y CA 0.601 58.603 58.100 -0.164 0.000 1.294 5 Y CB 0.818 39.325 38.460 0.078 0.000 1.179 5 Y HN 0.619 nan 8.280 nan 0.000 0.520 6 I N 3.340 123.906 120.570 -0.007 0.000 2.754 6 I HA 0.395 4.569 4.170 0.006 0.000 0.285 6 I C -0.156 176.053 176.117 0.154 0.000 1.166 6 I CA 0.008 61.309 61.300 0.002 0.000 1.417 6 I CB 0.455 38.401 38.000 -0.089 0.000 1.382 6 I HN 0.702 nan 8.210 nan 0.000 0.588 7 A N 6.966 129.852 122.820 0.109 0.000 2.380 7 A HA 0.630 4.954 4.320 0.006 0.000 0.315 7 A C -1.004 176.588 177.584 0.015 0.000 1.101 7 A CA -0.690 51.367 52.037 0.034 0.000 0.771 7 A CB 1.491 20.451 19.000 -0.067 0.000 1.287 7 A HN 0.761 nan 8.150 nan 0.000 0.436 8 Q N 0.961 120.608 119.800 -0.256 0.000 2.378 8 Q HA 0.704 5.048 4.340 0.006 0.000 0.276 8 Q C -2.757 173.053 176.000 -0.317 0.000 1.083 8 Q CA -2.332 53.263 55.803 -0.345 0.000 0.856 8 Q CB 1.537 29.817 28.738 -0.764 0.000 1.383 8 Q HN 0.406 nan 8.270 nan 0.000 0.458 9 P HA 0.012 nan 4.420 nan 0.000 0.267 9 P C -1.099 175.803 177.300 -0.664 0.000 1.205 9 P CA 0.366 63.143 63.100 -0.538 0.000 0.765 9 P CB 0.317 31.631 31.700 -0.642 0.000 0.828 10 H N 3.059 121.898 119.070 -0.386 0.000 2.685 10 H HA 0.152 4.712 4.556 0.006 0.000 0.307 10 H C 0.621 175.676 175.328 -0.455 0.000 1.017 10 H CA -0.385 55.357 56.048 -0.511 0.000 1.237 10 H CB 0.621 29.773 29.762 -1.016 0.000 1.409 10 H HN 0.464 nan 8.280 nan 0.000 0.488 11 N N 1.782 120.376 118.700 -0.177 0.000 2.756 11 N HA -0.174 4.569 4.740 0.006 0.000 0.248 11 N C -1.456 173.937 175.510 -0.195 0.000 1.062 11 N CA 0.347 53.310 53.050 -0.144 0.000 0.696 11 N CB -1.512 36.942 38.487 -0.054 0.000 0.946 11 N HN 0.490 nan 8.380 nan 0.000 0.548 12 c N -0.036 118.425 118.600 -0.232 0.000 2.507 12 c HA 0.776 5.350 4.570 0.006 0.000 0.319 12 c C 1.124 175.064 174.090 -0.250 0.000 1.208 12 c CA -0.978 55.206 56.329 -0.243 0.000 1.619 12 c CB 0.962 43.321 42.510 -0.252 0.000 2.230 12 c HN 0.349 nan 8.230 nan 0.000 0.492 13 V N 0.802 120.588 119.914 -0.213 0.000 3.264 13 V HA 0.450 4.574 4.120 0.006 0.000 0.304 13 V C -1.050 175.011 176.094 -0.054 0.000 1.086 13 V CA -0.274 61.974 62.300 -0.088 0.000 1.090 13 V CB 0.398 32.171 31.823 -0.083 0.000 1.112 13 V HN 0.748 nan 8.190 nan 0.000 0.472 14 Y N 0.772 121.093 120.300 0.034 0.000 2.353 14 Y HA 0.460 5.015 4.550 0.008 0.000 0.340 14 Y C 0.818 176.783 175.900 0.109 0.000 0.972 14 Y CA -0.298 57.846 58.100 0.073 0.000 1.157 14 Y CB 0.867 39.382 38.460 0.092 0.000 1.157 14 Y HN 0.744 nan 8.280 nan 0.000 0.495 15 E N 2.712 123.032 120.200 0.199 0.000 2.392 15 E HA 0.398 4.752 4.350 0.006 0.000 0.256 15 E C -0.687 175.975 176.600 0.104 0.000 1.145 15 E CA -0.226 56.242 56.400 0.114 0.000 0.929 15 E CB 0.703 30.431 29.700 0.047 0.000 0.998 15 E HN 0.690 nan 8.360 nan 0.000 0.442 16 c N -1.909 116.677 118.600 -0.024 0.000 3.086 16 c HA 0.790 5.364 4.570 0.006 0.000 0.311 16 c C 0.594 174.602 174.090 -0.137 0.000 1.260 16 c CA -0.478 55.790 56.329 -0.101 0.000 1.426 16 c CB 0.727 43.217 42.510 -0.032 0.000 1.826 16 c HN 0.786 nan 8.230 nan 0.000 0.474 17 A N 0.838 123.610 122.820 -0.080 0.000 2.138 17 A HA 0.503 4.827 4.320 0.006 0.000 0.203 17 A C 0.761 178.504 177.584 0.266 0.000 1.286 17 A CA 0.082 52.196 52.037 0.128 0.000 0.929 17 A CB 0.205 19.239 19.000 0.056 0.000 0.975 17 A HN 0.858 nan 8.150 nan 0.000 0.480 18 R N -0.189 120.394 120.500 0.138 0.000 2.750 18 R HA 0.383 4.727 4.340 0.006 0.000 0.281 18 R C -0.224 176.185 176.300 0.182 0.000 0.972 18 R CA -0.831 55.399 56.100 0.217 0.000 0.912 18 R CB 0.948 31.346 30.300 0.164 0.000 1.187 18 R HN 0.129 nan 8.270 nan 0.000 0.464 19 N N 1.452 120.289 118.700 0.228 0.000 2.188 19 N HA -0.175 4.568 4.740 0.006 0.000 0.184 19 N C 1.385 176.984 175.510 0.147 0.000 1.018 19 N CA 1.321 54.481 53.050 0.184 0.000 0.858 19 N CB 0.203 38.829 38.487 0.231 0.000 0.989 19 N HN 0.586 nan 8.380 nan 0.000 0.426 20 E N 0.546 120.833 120.200 0.146 0.000 2.118 20 E HA -0.200 4.154 4.350 0.006 0.000 0.195 20 E C 1.877 178.542 176.600 0.109 0.000 0.992 20 E CA 0.900 57.366 56.400 0.109 0.000 0.804 20 E CB -0.414 29.347 29.700 0.102 0.000 0.741 20 E HN 0.439 nan 8.360 nan 0.000 0.458 21 Y N 0.032 120.336 120.300 0.005 0.000 2.128 21 Y HA -0.291 4.263 4.550 0.007 0.000 0.284 21 Y C 2.197 178.060 175.900 -0.062 0.000 1.154 21 Y CA 1.998 60.084 58.100 -0.024 0.000 1.149 21 Y CB -0.660 37.790 38.460 -0.018 0.000 0.976 21 Y HN 0.190 nan 8.280 nan 0.000 0.505 22 c N 0.213 118.788 118.600 -0.043 0.000 2.440 22 c HA -0.116 4.458 4.570 0.006 0.000 0.278 22 c C 2.565 176.549 174.090 -0.177 0.000 1.295 22 c CA 1.367 57.580 56.329 -0.192 0.000 1.738 22 c CB -1.673 40.792 42.510 -0.074 0.000 1.987 22 c HN 0.703 nan 8.230 nan 0.000 0.492 23 N N 1.180 119.839 118.700 -0.069 0.000 2.120 23 N HA -0.157 4.587 4.740 0.006 0.000 0.188 23 N C 1.299 176.747 175.510 -0.102 0.000 1.024 23 N CA 1.836 54.855 53.050 -0.053 0.000 0.852 23 N CB -0.282 38.211 38.487 0.011 0.000 1.003 23 N HN 0.538 nan 8.380 nan 0.000 0.424 24 D N -0.700 119.628 120.400 -0.120 0.000 2.097 24 D HA -0.135 4.509 4.640 0.006 0.000 0.197 24 D C 1.899 178.070 176.300 -0.216 0.000 0.984 24 D CA 0.679 54.598 54.000 -0.136 0.000 0.826 24 D CB -0.219 40.516 40.800 -0.109 0.000 0.973 24 D HN 0.249 nan 8.370 nan 0.000 0.460 25 L N 0.066 121.075 121.223 -0.357 0.000 2.046 25 L HA -0.100 4.244 4.340 0.006 0.000 0.208 25 L C 2.172 178.840 176.870 -0.337 0.000 1.077 25 L CA 1.640 56.211 54.840 -0.449 0.000 0.747 25 L CB -0.747 40.861 42.059 -0.751 0.000 0.896 25 L HN 0.246 nan 8.230 nan 0.000 0.432 26 c N -0.607 117.821 118.600 -0.287 0.000 2.453 26 c HA -0.139 4.435 4.570 0.006 0.000 0.277 26 c C 2.848 176.840 174.090 -0.163 0.000 1.262 26 c CA 1.369 57.564 56.329 -0.224 0.000 1.718 26 c CB -1.396 40.993 42.510 -0.201 0.000 2.031 26 c HN 0.762 nan 8.230 nan 0.000 0.480 27 T N -0.271 114.204 114.554 -0.132 0.000 2.867 27 T HA -0.219 4.134 4.350 0.006 0.000 0.268 27 T C 1.729 176.373 174.700 -0.093 0.000 1.057 27 T CA 1.581 63.624 62.100 -0.094 0.000 1.136 27 T CB -0.425 68.402 68.868 -0.067 0.000 0.874 27 T HN 0.631 nan 8.240 nan 0.000 0.466 28 K N 1.413 121.745 120.400 -0.114 0.000 2.280 28 K HA -0.034 4.289 4.320 0.006 0.000 0.202 28 K C 0.863 177.404 176.600 -0.098 0.000 1.047 28 K CA 1.196 57.422 56.287 -0.102 0.000 0.942 28 K CB -0.203 32.224 32.500 -0.121 0.000 0.739 28 K HN 0.381 nan 8.250 nan 0.000 0.457 29 N N -0.927 117.704 118.700 -0.116 0.000 2.238 29 N HA 0.133 4.876 4.740 0.006 0.000 0.222 29 N C 0.086 175.544 175.510 -0.087 0.000 1.133 29 N CA 0.504 53.492 53.050 -0.102 0.000 0.854 29 N CB 1.477 39.889 38.487 -0.125 0.000 1.041 29 N HN 0.340 nan 8.380 nan 0.000 0.510 30 G N -0.665 108.089 108.800 -0.078 0.000 2.176 30 G HA2 -0.246 3.717 3.960 0.006 0.000 0.232 30 G HA3 -0.246 3.717 3.960 0.006 0.000 0.232 30 G C 0.380 175.239 174.900 -0.068 0.000 0.986 30 G CA 0.002 45.063 45.100 -0.065 0.000 0.643 30 G HN 0.545 nan 8.290 nan 0.000 0.522 31 A N 0.006 122.775 122.820 -0.086 0.000 2.327 31 A HA 0.710 5.034 4.320 0.006 0.000 0.255 31 A C 1.385 178.933 177.584 -0.060 0.000 1.099 31 A CA 1.231 53.216 52.037 -0.086 0.000 0.801 31 A CB 0.414 19.341 19.000 -0.121 0.000 1.062 31 A HN 0.494 nan 8.150 nan 0.000 0.496 32 K N -0.549 119.824 120.400 -0.044 0.000 2.076 32 K HA 0.012 4.336 4.320 0.006 0.000 0.204 32 K C 0.448 177.041 176.600 -0.011 0.000 1.051 32 K CA 1.465 57.740 56.287 -0.019 0.000 0.949 32 K CB -0.085 32.414 32.500 -0.002 0.000 0.726 32 K HN 0.933 nan 8.250 nan 0.000 0.443 33 S N -2.416 113.278 115.700 -0.011 0.000 2.669 33 S HA 0.650 5.124 4.470 0.006 0.000 0.266 33 S C -0.608 173.989 174.600 -0.004 0.000 1.149 33 S CA -0.657 57.549 58.200 0.010 0.000 0.842 33 S CB 1.438 64.674 63.200 0.060 0.000 1.160 33 S HN 0.265 nan 8.310 nan 0.000 0.487 34 G N -0.292 108.526 108.800 0.030 0.000 2.623 34 G HA2 0.721 4.684 3.960 0.006 0.000 0.290 34 G HA3 0.721 4.684 3.960 0.006 0.000 0.290 34 G C -1.841 173.120 174.900 0.101 0.000 1.437 34 G CA -0.301 44.782 45.100 -0.029 0.000 0.798 34 G HN 1.772 nan 8.290 nan 0.000 0.488 35 Y N -2.422 117.909 120.300 0.051 0.000 2.670 35 Y HA 0.713 5.265 4.550 0.003 0.000 0.334 35 Y C -0.494 175.395 175.900 -0.017 0.000 1.185 35 Y CA -1.944 56.176 58.100 0.034 0.000 1.053 35 Y CB 0.919 39.416 38.460 0.062 0.000 1.298 35 Y HN 0.763 nan 8.280 nan 0.000 0.459 36 c N 3.024 121.687 118.600 0.105 0.000 2.394 36 c HA 0.379 4.953 4.570 0.006 0.000 0.362 36 c C -0.436 173.545 174.090 -0.182 0.000 1.268 36 c CA -0.091 56.085 56.329 -0.255 0.000 1.828 36 c CB -0.535 41.529 42.510 -0.742 0.000 2.442 36 c HN 0.739 nan 8.230 nan 0.000 0.549 37 Q N 5.159 124.888 119.800 -0.119 0.000 2.377 37 Q HA 0.134 4.477 4.340 0.006 0.000 0.249 37 Q C 0.424 176.436 176.000 0.020 0.000 1.005 37 Q CA -0.079 55.752 55.803 0.048 0.000 0.912 37 Q CB 0.860 29.587 28.738 -0.019 0.000 1.223 37 Q HN 0.888 nan 8.270 nan 0.000 0.459 38 W N 2.606 123.988 121.300 0.136 0.000 3.139 38 W HA 0.080 4.742 4.660 0.004 0.000 0.260 38 W C 0.588 177.169 176.519 0.103 0.000 1.312 38 W CA 0.288 57.701 57.345 0.115 0.000 1.606 38 W CB 0.787 30.294 29.460 0.079 0.000 1.118 38 W HN 0.307 nan 8.180 nan 0.000 0.675 39 V N -2.374 117.709 119.914 0.283 0.000 3.048 39 V HA 0.983 5.107 4.120 0.006 0.000 0.303 39 V C -0.319 175.865 176.094 0.151 0.000 1.214 39 V CA -0.494 61.920 62.300 0.190 0.000 0.984 39 V CB 1.294 33.200 31.823 0.139 0.000 1.054 39 V HN 0.003 nan 8.190 nan 0.000 0.430 40 G N 2.021 110.908 108.800 0.146 0.000 2.327 40 G HA2 0.263 4.227 3.960 0.006 0.000 0.291 40 G HA3 0.263 4.227 3.960 0.006 0.000 0.291 40 G C -0.106 174.880 174.900 0.143 0.000 1.290 40 G CA -0.101 45.077 45.100 0.129 0.000 0.857 40 G HN 1.009 nan 8.290 nan 0.000 0.520 41 K N -1.261 119.213 120.400 0.124 0.000 2.127 41 K HA -0.128 4.196 4.320 0.006 0.000 0.208 41 K C 0.910 177.276 176.600 -0.390 0.000 1.047 41 K CA 2.138 58.341 56.287 -0.140 0.000 0.927 41 K CB -0.228 32.157 32.500 -0.191 0.000 0.716 41 K HN 0.457 nan 8.250 nan 0.000 0.450 42 Y N -0.553 119.767 120.300 0.034 0.000 2.682 42 Y HA 0.274 4.827 4.550 0.005 0.000 0.251 42 Y C 0.710 176.567 175.900 -0.072 0.000 1.172 42 Y CA 0.055 58.060 58.100 -0.159 0.000 1.186 42 Y CB 1.161 39.322 38.460 -0.499 0.000 1.216 42 Y HN 0.301 nan 8.280 nan 0.000 0.540 43 G N 1.266 110.176 108.800 0.183 0.000 2.584 43 G HA2 -0.344 3.620 3.960 0.006 0.000 0.229 43 G HA3 -0.344 3.620 3.960 0.006 0.000 0.229 43 G C -0.390 174.665 174.900 0.258 0.000 1.320 43 G CA -0.444 44.767 45.100 0.184 0.000 0.891 43 G HN 0.455 nan 8.290 nan 0.000 0.573 44 N N 1.049 119.862 118.700 0.189 0.000 2.412 44 N HA 0.495 5.238 4.740 0.006 0.000 0.258 44 N C 0.406 176.035 175.510 0.198 0.000 1.236 44 N CA 2.028 55.166 53.050 0.147 0.000 0.882 44 N CB 0.313 38.853 38.487 0.087 0.000 1.066 44 N HN 1.802 nan 8.380 nan 0.000 0.465 45 G N 1.436 110.379 108.800 0.238 0.000 2.355 45 G HA2 0.183 4.147 3.960 0.006 0.000 0.296 45 G HA3 0.183 4.147 3.960 0.006 0.000 0.296 45 G C -1.301 173.740 174.900 0.236 0.000 1.507 45 G CA -0.853 44.453 45.100 0.342 0.000 0.823 45 G HN 0.716 nan 8.290 nan 0.000 0.569 46 c N 1.462 120.182 118.600 0.199 0.000 2.585 46 c HA 0.533 5.107 4.570 0.006 0.000 0.406 46 c C 0.191 174.243 174.090 -0.064 0.000 1.312 46 c CA -0.307 56.029 56.329 0.013 0.000 1.924 46 c CB -0.257 42.224 42.510 -0.047 0.000 2.578 46 c HN 0.515 nan 8.230 nan 0.000 0.580 47 W N 4.109 125.103 121.300 -0.511 0.000 2.475 47 W HA 0.552 5.213 4.660 0.001 0.000 0.317 47 W C -1.128 175.046 176.519 -0.574 0.000 1.046 47 W CA -0.618 56.324 57.345 -0.672 0.000 1.215 47 W CB 1.561 30.411 29.460 -1.016 0.000 1.335 47 W HN 0.567 nan 8.180 nan 0.000 0.471 48 c N 6.618 124.763 118.600 -0.757 0.000 2.411 48 c HA 0.514 5.087 4.570 0.006 0.000 0.330 48 c C 0.333 174.143 174.090 -0.467 0.000 1.224 48 c CA -0.730 55.312 56.329 -0.478 0.000 1.770 48 c CB 0.857 43.149 42.510 -0.364 0.000 2.297 48 c HN 0.320 nan 8.230 nan 0.000 0.507 49 I N 2.447 122.905 120.570 -0.187 0.000 2.321 49 I HA 0.237 4.411 4.170 0.006 0.000 0.291 49 I C 0.811 176.880 176.117 -0.079 0.000 0.998 49 I CA 0.146 61.408 61.300 -0.063 0.000 1.227 49 I CB 0.155 38.196 38.000 0.068 0.000 1.368 49 I HN 0.878 nan 8.210 nan 0.000 0.466 50 E N 2.768 122.920 120.200 -0.081 0.000 2.287 50 E HA -0.226 4.128 4.350 0.006 0.000 0.229 50 E C -0.731 175.816 176.600 -0.089 0.000 1.194 50 E CA 0.094 56.454 56.400 -0.067 0.000 0.704 50 E CB -0.584 29.097 29.700 -0.032 0.000 1.216 50 E HN 0.358 nan 8.360 nan 0.000 0.381 51 L N 0.863 122.009 121.223 -0.129 0.000 2.367 51 L HA 0.315 4.659 4.340 0.006 0.000 0.275 51 L C -2.180 174.635 176.870 -0.092 0.000 1.129 51 L CA -1.398 53.366 54.840 -0.127 0.000 0.839 51 L CB 0.592 42.547 42.059 -0.172 0.000 1.133 51 L HN -0.143 nan 8.230 nan 0.000 0.453 52 P HA 0.066 nan 4.420 nan 0.000 0.269 52 P C -0.578 176.690 177.300 -0.053 0.000 1.215 52 P CA -0.056 63.011 63.100 -0.055 0.000 0.780 52 P CB 0.414 32.085 31.700 -0.048 0.000 0.898 53 D N 0.810 121.185 120.400 -0.041 0.000 2.324 53 D HA -0.102 4.542 4.640 0.006 0.000 0.235 53 D C 0.575 176.857 176.300 -0.031 0.000 1.095 53 D CA 0.394 54.372 54.000 -0.036 0.000 0.871 53 D CB -0.943 39.841 40.800 -0.027 0.000 0.906 53 D HN 0.293 nan 8.370 nan 0.000 0.522 54 N N 0.345 119.027 118.700 -0.031 0.000 2.336 54 N HA -0.026 4.717 4.740 0.006 0.000 0.189 54 N C -0.149 175.343 175.510 -0.029 0.000 1.113 54 N CA -0.159 52.876 53.050 -0.026 0.000 0.858 54 N CB 0.458 38.931 38.487 -0.023 0.000 0.970 54 N HN 0.012 nan 8.380 nan 0.000 0.471 55 V N 2.370 122.261 119.914 -0.038 0.000 2.472 55 V HA 0.387 4.510 4.120 0.006 0.000 0.290 55 V C -2.183 173.887 176.094 -0.040 0.000 1.037 55 V CA -1.651 60.624 62.300 -0.041 0.000 0.908 55 V CB 1.568 33.355 31.823 -0.059 0.000 0.985 55 V HN 0.040 nan 8.190 nan 0.000 0.454 56 P HA 0.421 nan 4.420 nan 0.000 0.275 56 P C -0.679 176.600 177.300 -0.035 0.000 1.228 56 P CA -0.073 63.010 63.100 -0.028 0.000 0.786 56 P CB 0.533 32.219 31.700 -0.023 0.000 0.927 57 I N -1.809 118.735 120.570 -0.043 0.000 3.002 57 I HA 0.727 4.901 4.170 0.006 0.000 0.310 57 I C -0.187 175.896 176.117 -0.057 0.000 1.087 57 I CA -1.936 59.335 61.300 -0.049 0.000 1.017 57 I CB 2.154 40.114 38.000 -0.065 0.000 1.226 57 I HN -0.036 nan 8.210 nan 0.000 0.443 58 R N 2.963 123.419 120.500 -0.073 0.000 2.347 58 R HA 0.546 4.890 4.340 0.006 0.000 0.304 58 R C -0.805 175.408 176.300 -0.145 0.000 1.072 58 R CA -0.134 55.837 56.100 -0.216 0.000 0.980 58 R CB 0.430 30.459 30.300 -0.452 0.000 0.986 58 R HN 0.676 nan 8.270 nan 0.000 0.448 59 V N 1.984 121.818 119.914 -0.132 0.000 3.113 59 V HA 0.769 4.893 4.120 0.006 0.000 0.316 59 V C -2.397 173.708 176.094 0.019 0.000 1.125 59 V CA -2.995 59.306 62.300 0.002 0.000 1.026 59 V CB 1.769 33.602 31.823 0.017 0.000 1.080 59 V HN 0.686 nan 8.190 nan 0.000 0.444 60 P HA 0.520 nan 4.420 nan 0.000 0.265 60 P C 0.301 177.644 177.300 0.072 0.000 1.193 60 P CA 1.772 64.959 63.100 0.146 0.000 0.765 60 P CB 0.340 32.115 31.700 0.125 0.000 0.823 61 G N 1.058 109.902 108.800 0.074 0.000 2.315 61 G HA2 0.041 4.005 3.960 0.006 0.000 0.296 61 G HA3 0.041 4.005 3.960 0.006 0.000 0.296 61 G C -1.541 173.384 174.900 0.042 0.000 1.289 61 G CA -0.867 44.260 45.100 0.045 0.000 0.996 61 G HN 0.644 nan 8.290 nan 0.000 0.487 62 K N -0.799 119.632 120.400 0.052 0.000 2.156 62 K HA 0.552 4.876 4.320 0.006 0.000 0.271 62 K C 0.291 176.998 176.600 0.179 0.000 0.995 62 K CA -0.400 55.934 56.287 0.077 0.000 0.890 62 K CB 1.182 33.702 32.500 0.035 0.000 1.073 62 K HN 1.031 nan 8.250 nan 0.000 0.454 63 c N 5.774 124.424 118.600 0.084 0.000 2.499 63 c HA 0.356 4.930 4.570 0.006 0.000 0.386 63 c C 0.655 174.819 174.090 0.124 0.000 1.293 63 c CA 0.077 56.423 56.329 0.029 0.000 1.884 63 c CB -1.386 41.086 42.510 -0.063 0.000 2.509 63 c HN 1.160 nan 8.230 nan 0.000 0.566 64 H N 2.398 121.481 119.070 0.022 0.000 3.678 64 H HA 0.259 4.818 4.556 0.006 0.000 0.246 64 H C 0.754 176.183 175.328 0.168 0.000 1.016 64 H CA 0.164 56.248 56.048 0.061 0.000 1.104 64 H CB -0.969 28.818 29.762 0.040 0.000 1.449 64 H HN 0.657 nan 8.280 nan 0.000 0.606 65 N N 1.182 119.883 118.700 0.002 0.000 2.717 65 N HA -0.264 4.479 4.740 0.006 0.000 0.176 65 N C -0.138 175.368 175.510 -0.008 0.000 0.854 65 N CA 1.439 54.488 53.050 -0.001 0.000 1.017 65 N CB 0.096 38.584 38.487 0.001 0.000 0.837 65 N HN 0.487 nan 8.380 nan 0.000 0.768 66 S N 0.000 115.694 115.700 -0.010 0.000 2.498 66 S HA 0.000 4.474 4.470 0.006 0.000 0.327 66 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 66 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517