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 1dq7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEDGYIADGD NcTYIcTFNN YcHALcTDKK GDSGAcDWWV PYGVVcWcED DATA SEQUENCE LPTPVPIRGS GKcR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 E N 0.578 120.726 120.200 -0.087 0.000 2.339 2 E HA 0.788 5.138 4.350 0.000 0.000 0.262 2 E C -1.466 175.041 176.600 -0.155 0.000 0.934 2 E CA -1.006 55.340 56.400 -0.091 0.000 0.802 2 E CB 2.379 32.030 29.700 -0.081 0.000 1.275 2 E HN 0.022 nan 8.360 nan 0.000 0.427 3 D N -1.063 119.250 120.400 -0.145 0.000 2.350 3 D HA 0.767 5.407 4.640 0.000 0.000 0.238 3 D C -0.359 175.759 176.300 -0.304 0.000 0.989 3 D CA 0.194 54.036 54.000 -0.263 0.000 0.921 3 D CB 1.889 42.696 40.800 0.011 0.000 1.297 3 D HN 0.805 nan 8.370 nan 0.000 0.490 4 G N -0.359 108.030 108.800 -0.684 0.000 2.362 4 G HA2 0.077 4.037 3.960 0.000 0.000 0.288 4 G HA3 0.077 4.037 3.960 0.000 0.000 0.288 4 G C -1.828 172.630 174.900 -0.736 0.000 1.305 4 G CA -1.039 43.733 45.100 -0.545 0.000 0.910 4 G HN 0.309 nan 8.290 nan 0.000 0.518 5 Y N 0.594 120.841 120.300 -0.088 0.000 2.477 5 Y HA 0.472 5.022 4.550 -0.000 0.000 0.349 5 Y C 1.468 177.312 175.900 -0.093 0.000 0.977 5 Y CA -0.470 57.604 58.100 -0.043 0.000 1.214 5 Y CB 1.052 39.532 38.460 0.033 0.000 1.124 5 Y HN 0.599 nan 8.280 nan 0.000 0.521 6 I N 3.457 124.020 120.570 -0.012 0.000 2.845 6 I HA 0.179 4.349 4.170 0.000 0.000 0.296 6 I C -0.014 176.182 176.117 0.132 0.000 1.216 6 I CA 0.443 61.722 61.300 -0.034 0.000 1.438 6 I CB 0.249 38.147 38.000 -0.170 0.000 1.342 6 I HN 0.724 nan 8.210 nan 0.000 0.577 7 A N 5.561 128.457 122.820 0.127 0.000 2.479 7 A HA 0.585 4.905 4.320 0.000 0.000 0.296 7 A C -1.003 176.713 177.584 0.219 0.000 1.121 7 A CA -0.707 51.441 52.037 0.185 0.000 0.743 7 A CB 1.173 20.199 19.000 0.043 0.000 1.323 7 A HN 0.795 nan 8.150 nan 0.000 0.415 8 D N -0.177 120.322 120.400 0.165 0.000 2.440 8 D HA 0.393 5.034 4.640 0.000 0.000 0.269 8 D C 1.276 177.605 176.300 0.048 0.000 1.249 8 D CA 0.265 54.339 54.000 0.123 0.000 1.055 8 D CB -0.096 40.719 40.800 0.025 0.000 1.104 8 D HN 0.516 nan 8.370 nan 0.000 0.561 9 G N -1.482 107.337 108.800 0.032 0.000 2.509 9 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 9 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 9 G C 0.545 175.447 174.900 0.004 0.000 1.124 9 G CA 0.346 45.455 45.100 0.015 0.000 0.776 9 G HN 0.451 nan 8.290 nan 0.000 0.547 10 D N 0.002 120.399 120.400 -0.005 0.000 2.388 10 D HA 0.060 4.700 4.640 0.000 0.000 0.221 10 D C 0.953 177.243 176.300 -0.016 0.000 1.133 10 D CA -0.264 53.728 54.000 -0.012 0.000 0.831 10 D CB -0.339 40.450 40.800 -0.019 0.000 0.962 10 D HN 0.389 nan 8.370 nan 0.000 0.502 11 N N 0.066 118.757 118.700 -0.015 0.000 2.776 11 N HA -0.183 4.557 4.740 0.000 0.000 0.249 11 N C -1.046 174.435 175.510 -0.049 0.000 1.111 11 N CA 0.054 53.090 53.050 -0.023 0.000 0.711 11 N CB -1.302 37.178 38.487 -0.011 0.000 1.065 11 N HN 0.139 nan 8.380 nan 0.000 0.556 12 c N 0.777 119.339 118.600 -0.064 0.000 2.382 12 c HA 0.572 5.142 4.570 0.000 0.000 0.327 12 c C 1.181 175.192 174.090 -0.132 0.000 1.250 12 c CA -0.511 55.754 56.329 -0.107 0.000 1.707 12 c CB 0.938 43.371 42.510 -0.129 0.000 2.272 12 c HN 0.423 nan 8.230 nan 0.000 0.506 13 T N -0.221 114.258 114.554 -0.125 0.000 2.810 13 T HA 0.485 4.835 4.350 0.000 0.000 0.277 13 T C -0.940 173.724 174.700 -0.061 0.000 0.973 13 T CA -0.171 61.919 62.100 -0.017 0.000 0.949 13 T CB 0.418 69.237 68.868 -0.082 0.000 1.075 13 T HN 0.521 nan 8.240 nan 0.000 0.537 14 Y N -0.287 120.044 120.300 0.052 0.000 2.331 14 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 14 Y C 0.159 176.145 175.900 0.144 0.000 0.976 14 Y CA -1.566 56.600 58.100 0.110 0.000 1.137 14 Y CB 0.581 39.126 38.460 0.142 0.000 1.172 14 Y HN 0.458 nan 8.280 nan 0.000 0.478 15 I N 4.466 125.159 120.570 0.204 0.000 2.648 15 I HA 0.131 4.301 4.170 0.000 0.000 0.284 15 I C 0.470 176.723 176.117 0.227 0.000 1.153 15 I CA 0.294 61.689 61.300 0.159 0.000 1.426 15 I CB -0.178 37.864 38.000 0.070 0.000 1.381 15 I HN 0.769 nan 8.210 nan 0.000 0.571 16 c N 2.523 121.246 118.600 0.206 0.000 3.318 16 c HA 0.830 5.400 4.570 0.000 0.000 0.329 16 c C 0.618 174.792 174.090 0.140 0.000 1.449 16 c CA -0.158 56.318 56.329 0.245 0.000 1.397 16 c CB 1.624 44.376 42.510 0.404 0.000 1.810 16 c HN 0.789 nan 8.230 nan 0.000 0.449 17 T N -1.073 113.565 114.554 0.139 0.000 3.525 17 T HA 0.323 4.674 4.350 0.000 0.000 0.286 17 T C -0.502 174.141 174.700 -0.095 0.000 0.944 17 T CA 0.446 62.502 62.100 -0.074 0.000 1.063 17 T CB -0.144 68.477 68.868 -0.412 0.000 1.179 17 T HN 0.605 nan 8.240 nan 0.000 0.493 18 F N 2.484 122.580 119.950 0.244 0.000 2.450 18 F HA 0.519 5.047 4.527 0.002 0.000 0.332 18 F C 1.291 177.195 175.800 0.173 0.000 1.093 18 F CA -1.233 56.885 58.000 0.197 0.000 1.003 18 F CB 0.770 39.863 39.000 0.155 0.000 1.151 18 F HN -0.156 nan 8.300 nan 0.000 0.474 19 N N 1.167 120.022 118.700 0.258 0.000 2.104 19 N HA -0.228 4.512 4.740 0.000 0.000 0.190 19 N C 1.709 177.335 175.510 0.193 0.000 1.024 19 N CA 1.062 54.204 53.050 0.153 0.000 0.853 19 N CB -0.317 38.197 38.487 0.045 0.000 1.008 19 N HN 0.616 nan 8.380 nan 0.000 0.424 20 N N 0.790 119.611 118.700 0.201 0.000 2.091 20 N HA -0.228 4.513 4.740 0.000 0.000 0.193 20 N C 1.732 177.374 175.510 0.220 0.000 1.021 20 N CA 1.100 54.252 53.050 0.169 0.000 0.862 20 N CB -0.343 38.214 38.487 0.117 0.000 1.018 20 N HN 0.355 nan 8.380 nan 0.000 0.429 21 Y N 1.092 121.484 120.300 0.153 0.000 2.163 21 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 21 Y C 2.692 178.656 175.900 0.107 0.000 1.136 21 Y CA 1.449 59.626 58.100 0.128 0.000 1.147 21 Y CB -0.809 37.752 38.460 0.168 0.000 0.987 21 Y HN 0.121 nan 8.280 nan 0.000 0.509 22 c N -0.115 118.472 118.600 -0.021 0.000 2.425 22 c HA -0.158 4.412 4.570 0.000 0.000 0.277 22 c C 2.570 176.596 174.090 -0.107 0.000 1.280 22 c CA 1.599 57.841 56.329 -0.145 0.000 1.744 22 c CB -1.667 40.887 42.510 0.072 0.000 1.989 22 c HN 0.728 nan 8.230 nan 0.000 0.491 23 H N 1.142 120.167 119.070 -0.074 0.000 2.353 23 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 23 H C 2.172 177.438 175.328 -0.103 0.000 1.090 23 H CA 2.034 58.046 56.048 -0.061 0.000 1.327 23 H CB -0.172 29.583 29.762 -0.013 0.000 1.383 23 H HN 0.375 nan 8.280 nan 0.000 0.508 24 A N 0.336 123.108 122.820 -0.081 0.000 1.873 24 A HA -0.092 4.228 4.320 0.000 0.000 0.215 24 A C 2.386 179.827 177.584 -0.238 0.000 1.186 24 A CA 1.438 53.392 52.037 -0.137 0.000 0.616 24 A CB -0.999 17.970 19.000 -0.052 0.000 0.823 24 A HN 0.456 nan 8.150 nan 0.000 0.442 25 L N 0.096 121.108 121.223 -0.352 0.000 1.990 25 L HA -0.224 4.116 4.340 0.000 0.000 0.213 25 L C 2.508 179.173 176.870 -0.341 0.000 1.072 25 L CA 2.450 57.046 54.840 -0.407 0.000 0.755 25 L CB -0.951 40.727 42.059 -0.636 0.000 0.889 25 L HN 0.483 nan 8.230 nan 0.000 0.432 26 c N -0.617 117.784 118.600 -0.332 0.000 2.436 26 c HA -0.179 4.391 4.570 0.000 0.000 0.277 26 c C 2.834 176.756 174.090 -0.279 0.000 1.241 26 c CA 1.489 57.637 56.329 -0.302 0.000 1.721 26 c CB -1.585 40.754 42.510 -0.286 0.000 2.043 26 c HN 0.776 nan 8.230 nan 0.000 0.472 27 T N -1.083 113.280 114.554 -0.319 0.000 2.881 27 T HA -0.172 4.178 4.350 0.000 0.000 0.270 27 T C 1.111 175.700 174.700 -0.186 0.000 1.068 27 T CA 1.720 63.659 62.100 -0.269 0.000 1.131 27 T CB -0.491 68.184 68.868 -0.322 0.000 0.871 27 T HN 0.501 nan 8.240 nan 0.000 0.479 28 D N 1.063 121.354 120.400 -0.180 0.000 2.371 28 D HA 0.009 4.649 4.640 0.000 0.000 0.221 28 D C 1.309 177.533 176.300 -0.128 0.000 0.986 28 D CA 0.644 54.564 54.000 -0.134 0.000 0.899 28 D CB 0.128 40.852 40.800 -0.126 0.000 0.902 28 D HN 0.371 nan 8.370 nan 0.000 0.530 29 K N 0.647 120.954 120.400 -0.154 0.000 2.537 29 K HA 0.068 4.388 4.320 0.000 0.000 0.206 29 K C 0.301 176.823 176.600 -0.130 0.000 1.041 29 K CA -0.237 55.967 56.287 -0.138 0.000 1.090 29 K CB 1.058 33.459 32.500 -0.165 0.000 0.833 29 K HN -0.149 nan 8.250 nan 0.000 0.493 30 K N -1.255 119.069 120.400 -0.126 0.000 3.446 30 K HA -0.135 4.185 4.320 0.000 0.000 0.312 30 K C 0.547 177.071 176.600 -0.127 0.000 1.329 30 K CA 1.113 57.333 56.287 -0.112 0.000 0.935 30 K CB -2.345 30.102 32.500 -0.088 0.000 1.281 30 K HN 0.465 nan 8.250 nan 0.000 0.457 31 G N 0.755 109.456 108.800 -0.164 0.000 2.599 31 G HA2 0.246 4.206 3.960 0.000 0.000 0.264 31 G HA3 0.246 4.206 3.960 0.000 0.000 0.264 31 G C 0.787 175.590 174.900 -0.162 0.000 1.200 31 G CA -0.100 44.893 45.100 -0.178 0.000 0.896 31 G HN -0.019 nan 8.290 nan 0.000 0.536 32 D N -0.863 119.457 120.400 -0.132 0.000 2.106 32 D HA 0.021 4.661 4.640 0.000 0.000 0.203 32 D C 1.624 177.873 176.300 -0.084 0.000 0.977 32 D CA 1.755 55.706 54.000 -0.082 0.000 0.844 32 D CB 0.217 40.998 40.800 -0.031 0.000 1.002 32 D HN 0.464 nan 8.370 nan 0.000 0.461 33 S N -1.648 114.019 115.700 -0.055 0.000 2.705 33 S HA 0.739 5.210 4.470 0.000 0.000 0.280 33 S C -0.211 174.420 174.600 0.052 0.000 1.174 33 S CA -0.574 57.660 58.200 0.056 0.000 0.823 33 S CB 2.575 65.973 63.200 0.330 0.000 1.162 33 S HN 0.213 nan 8.310 nan 0.000 0.487 34 G N -0.872 108.115 108.800 0.312 0.000 2.692 34 G HA2 0.891 4.851 3.960 0.000 0.000 0.291 34 G HA3 0.891 4.851 3.960 0.000 0.000 0.291 34 G C -1.326 173.745 174.900 0.285 0.000 1.423 34 G CA -0.390 44.840 45.100 0.216 0.000 0.843 34 G HN 1.575 nan 8.290 nan 0.000 0.486 35 A N -1.152 121.829 122.820 0.269 0.000 2.604 35 A HA 0.602 4.922 4.320 0.000 0.000 0.295 35 A C -0.962 176.723 177.584 0.169 0.000 1.067 35 A CA -0.349 51.792 52.037 0.173 0.000 0.683 35 A CB 1.265 20.328 19.000 0.104 0.000 1.281 35 A HN 1.847 nan 8.150 nan 0.000 0.407 36 c N 1.865 120.507 118.600 0.070 0.000 2.281 36 c HA 0.549 5.119 4.570 0.000 0.000 0.336 36 c C -0.324 173.711 174.090 -0.091 0.000 1.217 36 c CA -0.319 56.054 56.329 0.074 0.000 1.730 36 c CB -1.083 41.492 42.510 0.108 0.000 2.338 36 c HN 0.728 nan 8.230 nan 0.000 0.521 37 D N 5.311 125.750 120.400 0.066 0.000 2.380 37 D HA 0.145 4.785 4.640 0.000 0.000 0.230 37 D C 0.673 176.975 176.300 0.004 0.000 1.154 37 D CA -0.315 53.690 54.000 0.008 0.000 0.859 37 D CB 0.384 41.333 40.800 0.249 0.000 1.045 37 D HN 0.725 nan 8.370 nan 0.000 0.495 38 W N 2.850 123.901 121.300 -0.415 0.000 2.381 38 W HA -0.004 4.655 4.660 -0.000 0.000 0.301 38 W C 0.598 176.606 176.519 -0.851 0.000 1.205 38 W CA -0.137 56.705 57.345 -0.838 0.000 1.285 38 W CB -0.788 27.812 29.460 -1.434 0.000 1.133 38 W HN 0.503 nan 8.180 nan 0.000 0.521 39 W N 0.584 122.029 121.300 0.241 0.000 2.296 39 W HA 0.488 5.148 4.660 0.001 0.000 0.333 39 W C -0.554 176.005 176.519 0.066 0.000 0.931 39 W CA -0.420 56.996 57.345 0.119 0.000 1.538 39 W CB 0.280 29.800 29.460 0.100 0.000 1.417 39 W HN -0.548 nan 8.180 nan 0.000 0.380 40 V N 3.367 123.389 119.914 0.180 0.000 3.040 40 V HA 0.342 4.462 4.120 0.000 0.000 0.312 40 V C -1.575 174.458 176.094 -0.101 0.000 1.115 40 V CA -2.049 60.267 62.300 0.027 0.000 0.998 40 V CB 2.857 34.648 31.823 -0.054 0.000 1.042 40 V HN 0.126 nan 8.190 nan 0.000 0.433 41 P HA -0.062 nan 4.420 nan 0.000 0.220 41 P C 0.270 177.260 177.300 -0.517 0.000 1.148 41 P CA 1.294 64.097 63.100 -0.495 0.000 0.803 41 P CB 0.025 31.273 31.700 -0.753 0.000 0.782 42 Y N -1.720 118.542 120.300 -0.063 0.000 2.493 42 Y HA 0.443 4.993 4.550 0.000 0.000 0.275 42 Y C 1.655 177.532 175.900 -0.039 0.000 1.183 42 Y CA 0.101 58.166 58.100 -0.059 0.000 1.258 42 Y CB -0.406 37.994 38.460 -0.101 0.000 1.108 42 Y HN -0.040 nan 8.280 nan 0.000 0.521 43 G N 0.275 109.109 108.800 0.056 0.000 2.482 43 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 43 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 43 G C -1.172 173.761 174.900 0.055 0.000 1.271 43 G CA -0.520 44.617 45.100 0.061 0.000 0.944 43 G HN 0.211 nan 8.290 nan 0.000 0.568 44 V N 1.859 121.796 119.914 0.037 0.000 2.320 44 V HA 0.600 4.720 4.120 0.000 0.000 0.265 44 V C 0.751 176.914 176.094 0.115 0.000 1.048 44 V CA 0.477 62.809 62.300 0.054 0.000 0.865 44 V CB 0.177 31.998 31.823 -0.002 0.000 1.043 44 V HN 1.919 nan 8.190 nan 0.000 0.474 45 V N 4.461 124.456 119.914 0.135 0.000 3.126 45 V HA 0.671 4.791 4.120 0.000 0.000 0.314 45 V C 0.142 176.408 176.094 0.286 0.000 1.138 45 V CA -1.002 61.413 62.300 0.191 0.000 1.034 45 V CB 1.410 33.303 31.823 0.117 0.000 1.075 45 V HN 0.689 nan 8.190 nan 0.000 0.442 46 c N 1.875 120.667 118.600 0.320 0.000 2.601 46 c HA 0.513 5.083 4.570 0.000 0.000 0.409 46 c C -0.314 174.027 174.090 0.418 0.000 1.293 46 c CA 0.078 56.585 56.329 0.298 0.000 2.101 46 c CB -0.167 42.422 42.510 0.131 0.000 2.639 46 c HN 0.973 nan 8.230 nan 0.000 0.592 47 W N 3.283 124.681 121.300 0.164 0.000 2.656 47 W HA 0.607 5.267 4.660 -0.000 0.000 0.327 47 W C -0.859 175.628 176.519 -0.054 0.000 1.041 47 W CA -0.341 57.023 57.345 0.031 0.000 1.229 47 W CB 0.930 30.368 29.460 -0.037 0.000 1.397 47 W HN 0.653 nan 8.180 nan 0.000 0.479 48 c N 4.359 122.364 118.600 -0.991 0.000 2.454 48 c HA 0.560 5.130 4.570 0.000 0.000 0.336 48 c C -0.201 172.983 174.090 -1.510 0.000 1.189 48 c CA -0.703 55.094 56.329 -0.887 0.000 1.877 48 c CB 1.637 43.822 42.510 -0.542 0.000 2.348 48 c HN 0.643 nan 8.230 nan 0.000 0.508 49 E N 0.815 120.535 120.200 -0.801 0.000 2.187 49 E HA 0.317 4.667 4.350 0.000 0.000 0.268 49 E C -1.226 175.214 176.600 -0.267 0.000 0.896 49 E CA -0.222 55.875 56.400 -0.505 0.000 0.766 49 E CB 0.753 30.456 29.700 0.004 0.000 1.142 49 E HN 0.724 nan 8.360 nan 0.000 0.408 50 D N 2.078 122.358 120.400 -0.201 0.000 2.828 50 D HA -0.190 4.450 4.640 0.000 0.000 0.241 50 D C -1.260 174.945 176.300 -0.159 0.000 1.142 50 D CA 0.525 54.445 54.000 -0.133 0.000 0.755 50 D CB -0.746 40.007 40.800 -0.078 0.000 1.014 50 D HN 0.257 nan 8.370 nan 0.000 0.420 51 L N 0.747 121.855 121.223 -0.191 0.000 2.325 51 L HA 0.563 4.903 4.340 0.000 0.000 0.279 51 L C -2.096 174.698 176.870 -0.126 0.000 1.054 51 L CA -1.837 52.896 54.840 -0.178 0.000 0.804 51 L CB 1.020 42.945 42.059 -0.223 0.000 1.200 51 L HN -0.146 nan 8.230 nan 0.000 0.436 52 P HA 0.142 nan 4.420 nan 0.000 0.268 52 P C 0.439 177.696 177.300 -0.072 0.000 1.205 52 P CA -0.012 63.041 63.100 -0.079 0.000 0.771 52 P CB 0.456 32.113 31.700 -0.072 0.000 0.858 53 T N 3.059 117.579 114.554 -0.056 0.000 2.822 53 T HA -0.117 4.233 4.350 0.000 0.000 0.270 53 T C -0.808 173.866 174.700 -0.043 0.000 1.064 53 T CA 1.858 63.930 62.100 -0.047 0.000 1.131 53 T CB -1.609 67.238 68.868 -0.035 0.000 0.858 53 T HN 0.557 nan 8.240 nan 0.000 0.483 54 P HA 0.041 nan 4.420 nan 0.000 0.217 54 P C 0.165 177.441 177.300 -0.040 0.000 1.150 54 P CA 0.549 63.627 63.100 -0.037 0.000 0.832 54 P CB -0.070 31.608 31.700 -0.037 0.000 0.787 55 V N 1.491 121.372 119.914 -0.055 0.000 2.530 55 V HA 0.180 4.300 4.120 0.000 0.000 0.282 55 V C -2.093 173.969 176.094 -0.054 0.000 1.048 55 V CA -1.706 60.559 62.300 -0.059 0.000 0.997 55 V CB 0.441 32.211 31.823 -0.088 0.000 0.987 55 V HN -0.004 nan 8.190 nan 0.000 0.477 56 P HA 0.473 nan 4.420 nan 0.000 0.277 56 P C -0.551 176.731 177.300 -0.030 0.000 1.240 56 P CA -0.280 62.805 63.100 -0.024 0.000 0.798 56 P CB 0.689 32.387 31.700 -0.004 0.000 0.979 57 I N -2.185 118.368 120.570 -0.029 0.000 2.892 57 I HA 0.712 4.882 4.170 0.000 0.000 0.306 57 I C -0.166 175.947 176.117 -0.007 0.000 1.078 57 I CA -1.873 59.410 61.300 -0.028 0.000 1.032 57 I CB 2.152 40.118 38.000 -0.057 0.000 1.229 57 I HN -0.033 nan 8.210 nan 0.000 0.435 58 R N 2.371 122.869 120.500 -0.004 0.000 2.484 58 R HA 0.539 4.879 4.340 0.000 0.000 0.293 58 R C -0.158 176.143 176.300 0.002 0.000 1.023 58 R CA 0.643 56.703 56.100 -0.066 0.000 1.037 58 R CB 0.289 30.424 30.300 -0.274 0.000 0.951 58 R HN 0.969 nan 8.270 nan 0.000 0.418 59 G N 1.573 110.381 108.800 0.012 0.000 2.685 59 G HA2 0.394 4.354 3.960 0.000 0.000 0.298 59 G HA3 0.394 4.354 3.960 0.000 0.000 0.298 59 G C -1.056 173.896 174.900 0.086 0.000 1.277 59 G CA -0.499 44.636 45.100 0.060 0.000 0.986 59 G HN 0.774 nan 8.290 nan 0.000 0.487 60 S N -1.085 114.675 115.700 0.100 0.000 2.563 60 S HA 0.582 5.052 4.470 0.000 0.000 0.284 60 S C 0.775 175.423 174.600 0.080 0.000 1.331 60 S CA 0.632 58.896 58.200 0.107 0.000 1.047 60 S CB 0.745 63.996 63.200 0.086 0.000 0.859 60 S HN 2.533 nan 8.310 nan 0.000 0.514 61 G N 1.520 110.370 108.800 0.085 0.000 2.331 61 G HA2 0.099 4.059 3.960 0.000 0.000 0.479 61 G HA3 0.099 4.059 3.960 0.000 0.000 0.479 61 G C -1.514 173.425 174.900 0.065 0.000 1.262 61 G CA -0.985 44.152 45.100 0.061 0.000 1.029 61 G HN 0.749 nan 8.290 nan 0.000 0.487 62 K N -0.898 119.529 120.400 0.044 0.000 2.095 62 K HA 0.605 4.925 4.320 0.000 0.000 0.252 62 K C 0.036 176.651 176.600 0.024 0.000 0.977 62 K CA -0.325 55.985 56.287 0.039 0.000 0.900 62 K CB 1.544 34.060 32.500 0.027 0.000 1.060 62 K HN 1.145 nan 8.250 nan 0.000 0.449 63 c N 4.244 122.856 118.600 0.020 0.000 2.265 63 c HA 0.512 5.082 4.570 0.000 0.000 0.332 63 c C 0.304 174.392 174.090 -0.005 0.000 1.248 63 c CA -0.572 55.756 56.329 -0.002 0.000 1.727 63 c CB -0.524 41.981 42.510 -0.008 0.000 2.348 63 c HN 0.823 nan 8.230 nan 0.000 0.519 64 R N 0.000 120.494 120.500 -0.010 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 64 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535