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 1n1i_1_A DATA FIRST_RESID 8 DATA SEQUENCE SSAHKcIDTN VPENAAcYRY LDGTEEWRcL LGFKEVGGKc VPASITcEEN DATA SEQUENCE NGGcAPEAEc TMDDKKEVEc KcTKEGSEPL FEGVFcSSSS G 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.221 58.200 0.035 0.000 1.107 8 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 9 S N 1.175 116.848 115.700 -0.045 0.000 2.528 9 S HA 0.253 4.723 4.470 0.000 0.000 0.219 9 S C 1.806 176.337 174.600 -0.115 0.000 0.985 9 S CA 0.711 58.879 58.200 -0.054 0.000 0.914 9 S CB -0.267 62.906 63.200 -0.044 0.000 0.776 9 S HN 1.216 nan 8.310 nan 0.000 0.526 10 A N 1.639 124.340 122.820 -0.199 0.000 2.125 10 A HA -0.088 4.232 4.320 0.000 0.000 0.219 10 A C 1.747 179.072 177.584 -0.432 0.000 1.156 10 A CA 1.130 52.981 52.037 -0.310 0.000 0.671 10 A CB -0.760 18.006 19.000 -0.390 0.000 0.794 10 A HN 0.676 nan 8.150 nan 0.000 0.459 11 H N -0.956 117.983 119.070 -0.219 0.000 2.551 11 H HA 0.155 4.711 4.556 0.000 0.000 0.271 11 H C 0.403 175.520 175.328 -0.353 0.000 0.984 11 H CA 0.307 56.097 56.048 -0.431 0.000 1.164 11 H CB 0.064 29.530 29.762 -0.492 0.000 1.437 11 H HN 0.491 nan 8.280 nan 0.000 0.550 12 K N 1.267 121.607 120.400 -0.099 0.000 2.297 12 K HA 0.154 4.474 4.320 0.000 0.000 0.286 12 K C -0.328 176.235 176.600 -0.061 0.000 1.053 12 K CA -0.325 55.935 56.287 -0.046 0.000 0.940 12 K CB 0.611 33.101 32.500 -0.015 0.000 1.019 12 K HN 0.009 nan 8.250 nan 0.000 0.475 13 c N 4.896 123.474 118.600 -0.036 0.000 2.679 13 c HA 0.106 4.676 4.570 0.000 0.000 0.417 13 c C 1.757 175.840 174.090 -0.011 0.000 1.302 13 c CA -0.308 56.009 56.329 -0.021 0.000 1.973 13 c CB -0.974 41.545 42.510 0.014 0.000 2.715 13 c HN 0.975 nan 8.230 nan 0.000 0.628 14 I N -1.858 118.708 120.570 -0.008 0.000 4.670 14 I HA 0.346 4.516 4.170 0.000 0.000 0.339 14 I C 0.210 176.328 176.117 0.001 0.000 1.310 14 I CA 0.464 61.760 61.300 -0.007 0.000 1.288 14 I CB 0.085 38.075 38.000 -0.016 0.000 1.427 14 I HN 0.442 nan 8.210 nan 0.000 0.494 15 D N 1.433 121.841 120.400 0.013 0.000 2.837 15 D HA 0.324 4.964 4.640 0.000 0.000 0.340 15 D C -0.686 175.634 176.300 0.035 0.000 1.451 15 D CA 0.314 54.326 54.000 0.019 0.000 0.798 15 D CB 0.933 41.745 40.800 0.020 0.000 1.169 15 D HN 0.117 nan 8.370 nan 0.000 0.449 16 T N 0.015 114.590 114.554 0.036 0.000 2.916 16 T HA 0.339 4.689 4.350 0.000 0.000 0.298 16 T C -0.416 174.288 174.700 0.006 0.000 1.031 16 T CA -0.776 61.357 62.100 0.055 0.000 0.993 16 T CB 1.455 70.394 68.868 0.118 0.000 1.045 16 T HN -0.123 nan 8.240 nan 0.000 0.454 17 N N 2.492 121.181 118.700 -0.018 0.000 2.402 17 N HA 0.242 4.982 4.740 0.000 0.000 0.252 17 N C -0.413 174.982 175.510 -0.192 0.000 1.118 17 N CA -0.082 52.919 53.050 -0.082 0.000 0.945 17 N CB 0.966 39.408 38.487 -0.074 0.000 1.147 17 N HN 0.324 nan 8.380 nan 0.000 0.495 18 V N 5.129 124.920 119.914 -0.204 0.000 2.455 18 V HA 0.202 4.322 4.120 0.000 0.000 0.273 18 V C -1.621 174.223 176.094 -0.415 0.000 1.045 18 V CA -1.329 60.770 62.300 -0.335 0.000 0.976 18 V CB 0.641 32.353 31.823 -0.185 0.000 0.993 18 V HN 0.477 nan 8.190 nan 0.000 0.475 19 P HA 0.088 nan 4.420 nan 0.000 0.269 19 P C 0.044 177.117 177.300 -0.379 0.000 1.217 19 P CA -0.314 62.451 63.100 -0.559 0.000 0.783 19 P CB 0.512 31.698 31.700 -0.857 0.000 0.898 20 E N 1.983 122.012 120.200 -0.284 0.000 2.413 20 E HA -0.071 4.279 4.350 0.000 0.000 0.263 20 E C -0.131 176.271 176.600 -0.329 0.000 1.015 20 E CA -0.134 56.119 56.400 -0.245 0.000 0.916 20 E CB -0.138 29.454 29.700 -0.179 0.000 0.947 20 E HN 0.357 nan 8.360 nan 0.000 0.440 21 N N 0.629 119.097 118.700 -0.386 0.000 2.738 21 N HA -0.214 4.526 4.740 0.000 0.000 0.249 21 N C -1.390 173.855 175.510 -0.443 0.000 1.047 21 N CA 1.111 53.775 53.050 -0.643 0.000 0.707 21 N CB -1.388 36.290 38.487 -1.348 0.000 0.937 21 N HN 0.512 nan 8.380 nan 0.000 0.545 22 A N -1.069 121.590 122.820 -0.268 0.000 2.594 22 A HA 0.934 5.254 4.320 0.000 0.000 0.291 22 A C -0.827 176.663 177.584 -0.157 0.000 1.105 22 A CA 0.018 51.974 52.037 -0.135 0.000 0.694 22 A CB 1.776 20.699 19.000 -0.129 0.000 1.291 22 A HN 0.529 nan 8.150 nan 0.000 0.410 23 A N -0.530 122.199 122.820 -0.152 0.000 2.356 23 A HA 0.764 5.084 4.320 0.000 0.000 0.323 23 A C -0.611 176.911 177.584 -0.103 0.000 1.119 23 A CA -0.416 51.322 52.037 -0.498 0.000 0.790 23 A CB 1.118 19.470 19.000 -1.081 0.000 1.273 23 A HN 2.017 nan 8.150 nan 0.000 0.452 24 c N 0.872 119.364 118.600 -0.180 0.000 2.547 24 c HA 0.774 5.344 4.570 0.000 0.000 0.313 24 c C -1.633 172.427 174.090 -0.050 0.000 1.191 24 c CA -0.589 55.777 56.329 0.062 0.000 1.474 24 c CB 0.711 43.273 42.510 0.088 0.000 2.081 24 c HN 0.863 nan 8.230 nan 0.000 0.476 25 Y N 4.546 124.624 120.300 -0.370 0.000 2.376 25 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 25 Y C -0.129 175.558 175.900 -0.355 0.000 0.965 25 Y CA -0.528 57.219 58.100 -0.590 0.000 1.078 25 Y CB 0.808 38.378 38.460 -1.483 0.000 1.193 25 Y HN 0.786 nan 8.280 nan 0.000 0.452 26 R N 5.861 125.930 120.500 -0.719 0.000 2.229 26 R HA 0.351 4.691 4.340 0.000 0.000 0.332 26 R C -1.597 174.369 176.300 -0.557 0.000 0.989 26 R CA -0.392 55.464 56.100 -0.406 0.000 0.842 26 R CB 0.480 30.642 30.300 -0.230 0.000 1.119 26 R HN 0.754 nan 8.270 nan 0.000 0.456 27 Y N 3.193 123.405 120.300 -0.147 0.000 2.301 27 Y HA 0.021 4.571 4.550 -0.000 0.000 0.328 27 Y C 1.300 177.198 175.900 -0.004 0.000 1.242 27 Y CA -0.698 57.418 58.100 0.027 0.000 1.323 27 Y CB 0.735 39.273 38.460 0.131 0.000 1.266 27 Y HN 0.523 nan 8.280 nan 0.000 0.527 28 L N 1.530 122.869 121.223 0.192 0.000 2.127 28 L HA -0.218 4.122 4.340 0.000 0.000 0.211 28 L C 1.882 178.789 176.870 0.062 0.000 1.089 28 L CA 1.652 56.527 54.840 0.058 0.000 0.757 28 L CB -0.977 41.124 42.059 0.070 0.000 0.899 28 L HN 0.772 nan 8.230 nan 0.000 0.434 29 D N -1.528 118.936 120.400 0.107 0.000 2.378 29 D HA 0.048 4.688 4.640 0.000 0.000 0.227 29 D C 1.612 177.942 176.300 0.051 0.000 1.012 29 D CA 0.858 54.895 54.000 0.062 0.000 0.905 29 D CB -0.175 40.654 40.800 0.047 0.000 0.895 29 D HN 0.327 nan 8.370 nan 0.000 0.532 30 G N -0.786 108.052 108.800 0.064 0.000 2.213 30 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 30 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 30 G C 0.467 175.412 174.900 0.076 0.000 0.991 30 G CA 0.214 45.342 45.100 0.046 0.000 0.629 30 G HN 0.477 nan 8.290 nan 0.000 0.517 31 T N 1.925 116.552 114.554 0.122 0.000 2.930 31 T HA 0.473 4.823 4.350 0.000 0.000 0.306 31 T C -0.002 174.853 174.700 0.259 0.000 1.045 31 T CA 0.495 62.684 62.100 0.148 0.000 1.134 31 T CB 1.177 70.084 68.868 0.065 0.000 0.961 31 T HN 0.411 nan 8.240 nan 0.000 0.545 32 E N 1.884 122.206 120.200 0.204 0.000 2.224 32 E HA 0.380 4.730 4.350 0.000 0.000 0.265 32 E C -0.544 176.203 176.600 0.246 0.000 0.878 32 E CA -0.636 55.886 56.400 0.203 0.000 0.759 32 E CB 2.302 32.078 29.700 0.126 0.000 1.164 32 E HN 0.667 nan 8.360 nan 0.000 0.414 33 E N 4.830 125.215 120.200 0.308 0.000 2.272 33 E HA 0.339 4.689 4.350 0.000 0.000 0.269 33 E C -1.212 175.619 176.600 0.385 0.000 0.877 33 E CA -0.818 55.762 56.400 0.300 0.000 0.755 33 E CB 1.506 31.458 29.700 0.420 0.000 1.192 33 E HN 0.534 nan 8.360 nan 0.000 0.422 34 W N 3.154 124.588 121.300 0.224 0.000 2.719 34 W HA 0.748 5.408 4.660 -0.000 0.000 0.352 34 W C -1.020 175.582 176.519 0.137 0.000 1.085 34 W CA -1.063 56.390 57.345 0.181 0.000 1.187 34 W CB 0.870 30.365 29.460 0.058 0.000 1.417 34 W HN 0.478 nan 8.180 nan 0.000 0.557 35 R N 0.878 121.618 120.500 0.401 0.000 2.707 35 R HA 0.420 4.760 4.340 0.000 0.000 0.272 35 R C -1.115 175.313 176.300 0.214 0.000 1.011 35 R CA -0.692 55.472 56.100 0.108 0.000 0.893 35 R CB 2.035 32.172 30.300 -0.271 0.000 1.233 35 R HN 0.446 nan 8.270 nan 0.000 0.464 36 c N 2.311 121.024 118.600 0.187 0.000 2.676 36 c HA 0.247 4.817 4.570 0.000 0.000 0.416 36 c C 0.969 175.107 174.090 0.080 0.000 1.299 36 c CA -0.486 55.933 56.329 0.150 0.000 2.048 36 c CB -0.555 42.073 42.510 0.196 0.000 2.713 36 c HN 0.535 nan 8.230 nan 0.000 0.624 37 L N 2.638 123.901 121.223 0.065 0.000 2.472 37 L HA 0.255 4.595 4.340 0.000 0.000 0.260 37 L C 0.365 177.389 176.870 0.257 0.000 1.209 37 L CA -0.403 54.513 54.840 0.127 0.000 0.817 37 L CB 0.067 42.182 42.059 0.093 0.000 1.106 37 L HN 0.491 nan 8.230 nan 0.000 0.479 38 L N 1.777 123.119 121.223 0.200 0.000 2.578 38 L HA 0.015 4.355 4.340 0.000 0.000 0.279 38 L C 1.214 178.196 176.870 0.186 0.000 1.227 38 L CA 0.937 55.869 54.840 0.154 0.000 0.900 38 L CB -0.203 41.918 42.059 0.104 0.000 1.144 38 L HN 1.031 nan 8.230 nan 0.000 0.496 39 G N 2.531 111.367 108.800 0.060 0.000 2.195 39 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 39 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 39 G C -0.219 174.451 174.900 -0.383 0.000 0.990 39 G CA -0.556 44.445 45.100 -0.165 0.000 0.639 39 G HN 0.413 nan 8.290 nan 0.000 0.514 40 F N 0.536 120.497 119.950 0.018 0.000 2.546 40 F HA 0.755 5.282 4.527 0.000 0.000 0.320 40 F C 0.290 176.106 175.800 0.027 0.000 1.076 40 F CA -0.977 57.036 58.000 0.022 0.000 0.928 40 F CB 2.161 41.177 39.000 0.027 0.000 1.189 40 F HN 0.029 nan 8.300 nan 0.000 0.465 41 K N 1.381 121.903 120.400 0.203 0.000 2.259 41 K HA 0.290 4.610 4.320 0.000 0.000 0.252 41 K C -0.848 175.842 176.600 0.150 0.000 0.936 41 K CA -0.638 55.727 56.287 0.131 0.000 0.810 41 K CB 1.643 34.185 32.500 0.070 0.000 1.143 41 K HN 0.770 nan 8.250 nan 0.000 0.427 42 E N 2.920 123.201 120.200 0.135 0.000 2.217 42 E HA 0.160 4.510 4.350 0.000 0.000 0.279 42 E C -1.357 175.312 176.600 0.115 0.000 1.068 42 E CA -0.368 56.129 56.400 0.162 0.000 0.882 42 E CB 0.803 30.598 29.700 0.158 0.000 1.039 42 E HN 0.239 nan 8.360 nan 0.000 0.418 43 V N 3.879 123.862 119.914 0.115 0.000 2.462 43 V HA 0.366 4.486 4.120 0.000 0.000 0.288 43 V C 0.377 176.518 176.094 0.079 0.000 1.020 43 V CA -0.227 62.121 62.300 0.082 0.000 0.857 43 V CB 1.419 33.282 31.823 0.066 0.000 1.013 43 V HN 0.934 nan 8.190 nan 0.000 0.431 44 G N 3.486 112.331 108.800 0.075 0.000 2.333 44 G HA2 0.124 4.084 3.960 0.000 0.000 0.296 44 G HA3 0.124 4.084 3.960 0.000 0.000 0.296 44 G C 1.152 176.103 174.900 0.086 0.000 1.059 44 G CA 0.546 45.687 45.100 0.068 0.000 1.050 44 G HN 2.387 nan 8.290 nan 0.000 0.508 45 G N -1.226 107.658 108.800 0.140 0.000 2.180 45 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 45 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 45 G C 0.374 175.339 174.900 0.108 0.000 0.989 45 G CA 1.494 46.710 45.100 0.193 0.000 0.692 45 G HN 1.102 nan 8.290 nan 0.000 0.526 46 K N -1.264 119.192 120.400 0.093 0.000 2.435 46 K HA 0.572 4.892 4.320 0.000 0.000 0.251 46 K C -0.675 175.968 176.600 0.071 0.000 0.954 46 K CA -0.786 55.509 56.287 0.014 0.000 0.820 46 K CB 2.042 34.542 32.500 -0.001 0.000 1.292 46 K HN 0.052 nan 8.250 nan 0.000 0.436 47 c N 2.949 121.559 118.600 0.018 0.000 2.223 47 c HA 0.384 4.954 4.570 0.000 0.000 0.324 47 c C 0.341 174.538 174.090 0.179 0.000 1.196 47 c CA -0.829 55.558 56.329 0.096 0.000 1.628 47 c CB -0.715 41.788 42.510 -0.012 0.000 2.229 47 c HN 0.515 nan 8.230 nan 0.000 0.486 48 V N 2.300 122.366 119.914 0.254 0.000 2.850 48 V HA 0.699 4.819 4.120 0.000 0.000 0.315 48 V C -2.813 173.462 176.094 0.302 0.000 1.064 48 V CA -2.794 59.675 62.300 0.282 0.000 0.979 48 V CB 0.997 32.901 31.823 0.135 0.000 1.039 48 V HN 0.503 nan 8.190 nan 0.000 0.452 49 P HA 0.524 nan 4.420 nan 0.000 0.269 49 P C -0.496 176.720 177.300 -0.139 0.000 1.209 49 P CA 0.484 63.443 63.100 -0.236 0.000 0.776 49 P CB 0.822 32.413 31.700 -0.182 0.000 0.876 50 A N 1.662 124.358 122.820 -0.206 0.000 2.599 50 A HA 0.627 4.947 4.320 0.000 0.000 0.290 50 A C -0.876 176.640 177.584 -0.113 0.000 1.101 50 A CA -0.501 51.472 52.037 -0.107 0.000 0.674 50 A CB 0.889 19.861 19.000 -0.048 0.000 1.277 50 A HN 0.429 nan 8.150 nan 0.000 0.419 51 S N 1.158 116.817 115.700 -0.069 0.000 2.410 51 S HA 0.597 5.067 4.470 0.000 0.000 0.304 51 S C 0.147 174.721 174.600 -0.042 0.000 1.095 51 S CA -0.524 57.641 58.200 -0.057 0.000 1.089 51 S CB -0.500 62.675 63.200 -0.041 0.000 0.968 51 S HN 1.247 nan 8.310 nan 0.000 0.480 52 I N 0.929 121.473 120.570 -0.043 0.000 2.612 52 I HA 0.719 4.889 4.170 0.000 0.000 0.295 52 I C -0.006 176.098 176.117 -0.021 0.000 1.011 52 I CA -0.463 60.820 61.300 -0.028 0.000 1.326 52 I CB 1.547 39.532 38.000 -0.025 0.000 1.427 52 I HN 0.622 nan 8.210 nan 0.000 0.537 53 T N 3.415 117.960 114.554 -0.016 0.000 3.109 53 T HA 0.244 4.594 4.350 0.000 0.000 0.311 53 T C 0.518 175.211 174.700 -0.012 0.000 1.011 53 T CA -0.552 61.540 62.100 -0.014 0.000 1.026 53 T CB 1.016 69.876 68.868 -0.013 0.000 1.047 53 T HN 0.844 nan 8.240 nan 0.000 0.448 54 c N 3.107 121.700 118.600 -0.011 0.000 2.393 54 c HA -0.049 4.521 4.570 0.000 0.000 0.292 54 c C 2.268 176.351 174.090 -0.012 0.000 1.347 54 c CA 0.923 57.245 56.329 -0.011 0.000 1.810 54 c CB -1.012 41.492 42.510 -0.010 0.000 1.899 54 c HN 0.867 nan 8.230 nan 0.000 0.532 55 E N 0.126 120.319 120.200 -0.011 0.000 2.481 55 E HA -0.019 4.331 4.350 0.000 0.000 0.195 55 E C 0.723 177.316 176.600 -0.011 0.000 1.047 55 E CA 0.286 56.679 56.400 -0.011 0.000 0.867 55 E CB 0.154 29.848 29.700 -0.009 0.000 0.858 55 E HN 0.698 nan 8.360 nan 0.000 0.513 56 E N 1.049 121.242 120.200 -0.012 0.000 2.234 56 E HA 0.095 4.445 4.350 0.000 0.000 0.266 56 E C -0.559 176.032 176.600 -0.016 0.000 0.877 56 E CA -0.515 55.877 56.400 -0.013 0.000 0.758 56 E CB 0.758 30.452 29.700 -0.010 0.000 1.170 56 E HN -0.134 nan 8.360 nan 0.000 0.415 57 N N 3.669 122.357 118.700 -0.019 0.000 2.710 57 N HA -0.297 4.443 4.740 0.000 0.000 0.249 57 N C -0.510 174.982 175.510 -0.030 0.000 1.059 57 N CA 1.364 54.398 53.050 -0.027 0.000 0.720 57 N CB -1.564 36.907 38.487 -0.027 0.000 0.983 57 N HN 0.823 nan 8.380 nan 0.000 0.544 58 N N -0.913 117.773 118.700 -0.025 0.000 2.716 58 N HA -0.197 4.543 4.740 0.000 0.000 0.250 58 N C 0.933 176.429 175.510 -0.022 0.000 1.033 58 N CA 2.377 55.412 53.050 -0.024 0.000 0.727 58 N CB -1.358 37.111 38.487 -0.029 0.000 0.950 58 N HN 1.214 nan 8.380 nan 0.000 0.541 59 G N -1.853 106.937 108.800 -0.017 0.000 2.186 59 G HA2 -0.093 3.867 3.960 0.000 0.000 0.266 59 G HA3 -0.093 3.867 3.960 0.000 0.000 0.266 59 G C 1.557 176.450 174.900 -0.011 0.000 0.982 59 G CA 1.097 46.190 45.100 -0.013 0.000 0.670 59 G HN 1.829 nan 8.290 nan 0.000 0.533 60 G N -2.575 106.213 108.800 -0.021 0.000 2.176 60 G HA2 -0.145 3.815 3.960 0.000 0.000 0.232 60 G HA3 -0.145 3.815 3.960 0.000 0.000 0.232 60 G C 0.742 175.613 174.900 -0.048 0.000 0.986 60 G CA 0.514 45.600 45.100 -0.024 0.000 0.643 60 G HN 1.504 nan 8.290 nan 0.000 0.522 61 c N 1.714 120.289 118.600 -0.042 0.000 2.595 61 c HA 0.718 5.288 4.570 0.000 0.000 0.384 61 c C 1.695 175.735 174.090 -0.085 0.000 1.289 61 c CA -0.007 56.292 56.329 -0.050 0.000 2.372 61 c CB 0.482 42.975 42.510 -0.028 0.000 2.593 61 c HN 1.286 nan 8.230 nan 0.000 0.639 62 A N 3.027 125.786 122.820 -0.101 0.000 2.547 62 A HA 0.201 4.521 4.320 0.000 0.000 0.233 62 A C -1.239 176.303 177.584 -0.070 0.000 1.067 62 A CA -0.319 51.647 52.037 -0.119 0.000 0.763 62 A CB -0.491 18.459 19.000 -0.082 0.000 1.007 62 A HN 0.761 nan 8.150 nan 0.000 0.506 63 P HA -0.167 nan 4.420 nan 0.000 0.218 63 P C 1.011 178.297 177.300 -0.024 0.000 1.148 63 P CA 1.616 64.692 63.100 -0.040 0.000 0.822 63 P CB 0.157 31.837 31.700 -0.035 0.000 0.784 64 E N -1.007 119.182 120.200 -0.017 0.000 2.489 64 E HA 0.173 4.523 4.350 0.000 0.000 0.193 64 E C 0.523 177.118 176.600 -0.009 0.000 1.057 64 E CA -0.005 56.390 56.400 -0.008 0.000 0.866 64 E CB -0.197 29.505 29.700 0.003 0.000 0.916 64 E HN 0.048 nan 8.360 nan 0.000 0.500 65 A N 1.260 124.071 122.820 -0.016 0.000 2.269 65 A HA 0.453 4.773 4.320 0.000 0.000 0.327 65 A C -0.501 177.076 177.584 -0.012 0.000 1.112 65 A CA -0.622 51.408 52.037 -0.012 0.000 0.865 65 A CB 0.952 19.944 19.000 -0.014 0.000 1.227 65 A HN 0.166 nan 8.150 nan 0.000 0.498 66 E N -0.314 119.881 120.200 -0.008 0.000 2.175 66 E HA 0.441 4.791 4.350 0.000 0.000 0.278 66 E C -1.004 175.592 176.600 -0.007 0.000 0.969 66 E CA -0.485 55.910 56.400 -0.007 0.000 0.796 66 E CB 1.241 30.938 29.700 -0.005 0.000 1.104 66 E HN 0.683 nan 8.360 nan 0.000 0.395 67 c N 4.572 123.168 118.600 -0.008 0.000 2.341 67 c HA 0.848 5.418 4.570 0.000 0.000 0.338 67 c C -0.161 173.926 174.090 -0.005 0.000 1.257 67 c CA 0.312 56.637 56.329 -0.007 0.000 1.883 67 c CB -0.294 42.210 42.510 -0.010 0.000 2.334 67 c HN 0.907 nan 8.230 nan 0.000 0.524 68 T N 4.070 118.622 114.554 -0.004 0.000 2.731 68 T HA 0.615 4.965 4.350 0.000 0.000 0.300 68 T C -1.238 173.461 174.700 -0.003 0.000 1.283 68 T CA -0.831 61.267 62.100 -0.003 0.000 1.005 68 T CB 1.329 70.196 68.868 -0.002 0.000 1.420 68 T HN 0.518 nan 8.240 nan 0.000 0.503 69 M N 2.968 122.566 119.600 -0.003 0.000 2.259 69 M HA 0.464 4.944 4.480 0.000 0.000 0.304 69 M C -1.022 175.277 176.300 -0.002 0.000 1.019 69 M CA -0.782 54.516 55.300 -0.003 0.000 0.922 69 M CB 1.304 33.901 32.600 -0.004 0.000 1.600 69 M HN 0.961 nan 8.290 nan 0.000 0.433 70 D N 1.708 122.108 120.400 -0.001 0.000 2.539 70 D HA 0.222 4.862 4.640 0.000 0.000 0.280 70 D C 0.664 176.964 176.300 -0.001 0.000 1.208 70 D CA -0.336 53.664 54.000 -0.000 0.000 1.088 70 D CB 0.523 41.324 40.800 0.002 0.000 1.149 70 D HN 0.584 nan 8.370 nan 0.000 0.596 71 D N -0.184 120.216 120.400 -0.000 0.000 2.144 71 D HA -0.216 4.424 4.640 0.000 0.000 0.199 71 D C 0.947 177.247 176.300 -0.001 0.000 0.984 71 D CA 0.935 54.935 54.000 -0.000 0.000 0.834 71 D CB -0.283 40.517 40.800 0.000 0.000 0.955 71 D HN 0.382 nan 8.370 nan 0.000 0.465 72 K N 0.602 121.003 120.400 0.000 0.000 2.589 72 K HA 0.015 4.335 4.320 0.000 0.000 0.192 72 K C 0.149 176.748 176.600 -0.002 0.000 1.029 72 K CA -0.031 56.256 56.287 0.000 0.000 1.031 72 K CB -0.057 32.444 32.500 0.002 0.000 0.821 72 K HN 0.124 nan 8.250 nan 0.000 0.502 73 K N 1.053 121.452 120.400 -0.002 0.000 3.035 73 K HA -0.219 4.101 4.320 0.000 0.000 0.262 73 K C -0.158 176.439 176.600 -0.006 0.000 1.024 73 K CA 0.751 57.035 56.287 -0.005 0.000 0.748 73 K CB -0.961 31.536 32.500 -0.006 0.000 1.247 73 K HN 0.197 nan 8.250 nan 0.000 0.482 74 E N -0.148 120.050 120.200 -0.003 0.000 2.320 74 E HA 0.457 4.807 4.350 0.000 0.000 0.264 74 E C -0.830 175.769 176.600 -0.001 0.000 0.923 74 E CA -0.959 55.440 56.400 -0.003 0.000 0.796 74 E CB 1.670 31.371 29.700 0.001 0.000 1.262 74 E HN 0.023 nan 8.360 nan 0.000 0.428 75 V N 2.367 122.281 119.914 -0.000 0.000 2.583 75 V HA 0.289 4.409 4.120 0.000 0.000 0.287 75 V C 0.131 176.230 176.094 0.008 0.000 1.051 75 V CA -0.060 62.241 62.300 0.002 0.000 1.010 75 V CB 1.167 32.991 31.823 0.001 0.000 0.988 75 V HN 0.596 nan 8.190 nan 0.000 0.478 76 E N 2.962 123.165 120.200 0.006 0.000 2.234 76 E HA 0.461 4.811 4.350 0.000 0.000 0.266 76 E C -1.687 174.917 176.600 0.007 0.000 0.877 76 E CA -0.510 55.895 56.400 0.009 0.000 0.758 76 E CB 1.852 31.556 29.700 0.007 0.000 1.170 76 E HN 0.750 nan 8.360 nan 0.000 0.415 77 c N 3.737 122.343 118.600 0.010 0.000 2.382 77 c HA 0.572 5.142 4.570 0.000 0.000 0.327 77 c C -0.273 173.820 174.090 0.006 0.000 1.250 77 c CA -0.782 55.551 56.329 0.006 0.000 1.707 77 c CB 0.524 43.039 42.510 0.008 0.000 2.272 77 c HN 0.591 nan 8.230 nan 0.000 0.506 78 K N 1.261 121.662 120.400 0.002 0.000 2.443 78 K HA 0.424 4.744 4.320 0.000 0.000 0.252 78 K C -1.420 175.180 176.600 -0.000 0.000 0.933 78 K CA -0.358 55.930 56.287 0.002 0.000 0.792 78 K CB 1.633 34.134 32.500 0.001 0.000 1.185 78 K HN 0.690 nan 8.250 nan 0.000 0.425 79 c N 3.231 121.831 118.600 0.000 0.000 2.145 79 c HA 0.056 4.626 4.570 0.000 0.000 0.374 79 c C 2.000 176.090 174.090 -0.001 0.000 1.035 79 c CA -0.633 55.695 56.329 -0.001 0.000 1.431 79 c CB -1.457 41.051 42.510 -0.002 0.000 1.789 79 c HN 0.935 nan 8.230 nan 0.000 0.483 80 T N -0.649 113.905 114.554 -0.000 0.000 2.849 80 T HA -0.208 4.142 4.350 0.000 0.000 0.270 80 T C 0.849 175.550 174.700 0.001 0.000 1.066 80 T CA 0.921 63.022 62.100 0.000 0.000 1.130 80 T CB 0.004 68.872 68.868 -0.000 0.000 0.864 80 T HN 0.561 nan 8.240 nan 0.000 0.481 81 K N 2.510 122.911 120.400 0.002 0.000 2.489 81 K HA 0.079 4.399 4.320 0.000 0.000 0.278 81 K C -0.181 176.422 176.600 0.004 0.000 1.000 81 K CA -0.022 56.267 56.287 0.004 0.000 1.012 81 K CB 0.509 33.012 32.500 0.006 0.000 0.903 81 K HN 0.222 nan 8.250 nan 0.000 0.485 82 E N 2.911 123.113 120.200 0.005 0.000 2.104 82 E HA 0.307 4.657 4.350 0.000 0.000 0.278 82 E C 0.594 177.198 176.600 0.007 0.000 1.127 82 E CA 1.094 57.497 56.400 0.005 0.000 0.897 82 E CB -0.039 29.664 29.700 0.005 0.000 1.043 82 E HN 0.700 nan 8.360 nan 0.000 0.410 83 G N 3.028 111.831 108.800 0.006 0.000 2.480 83 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 83 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 83 G C 0.031 174.935 174.900 0.006 0.000 1.004 83 G CA -0.003 45.102 45.100 0.008 0.000 0.696 83 G HN 0.921 nan 8.290 nan 0.000 0.478 84 S N 0.826 116.528 115.700 0.003 0.000 2.525 84 S HA 0.818 5.288 4.470 0.000 0.000 0.290 84 S C -0.630 173.965 174.600 -0.008 0.000 1.152 84 S CA -0.530 57.668 58.200 -0.004 0.000 1.072 84 S CB 2.723 65.921 63.200 -0.003 0.000 1.027 84 S HN 0.255 nan 8.310 nan 0.000 0.500 85 E N 1.678 121.867 120.200 -0.017 0.000 2.263 85 E HA 0.537 4.887 4.350 0.000 0.000 0.264 85 E C -2.842 173.747 176.600 -0.018 0.000 0.923 85 E CA -2.605 53.785 56.400 -0.016 0.000 0.802 85 E CB 1.491 31.180 29.700 -0.019 0.000 1.228 85 E HN 0.478 nan 8.360 nan 0.000 0.417 86 P HA 0.230 nan 4.420 nan 0.000 0.287 86 P C -0.658 176.643 177.300 0.003 0.000 1.307 86 P CA -0.525 62.579 63.100 0.008 0.000 0.777 86 P CB 0.540 32.247 31.700 0.012 0.000 0.883 87 L N 5.402 126.649 121.223 0.039 0.000 2.325 87 L HA 0.404 4.744 4.340 0.000 0.000 0.279 87 L C 0.745 177.718 176.870 0.171 0.000 1.054 87 L CA -0.574 54.266 54.840 -0.000 0.000 0.804 87 L CB -0.900 41.185 42.059 0.044 0.000 1.200 87 L HN 0.332 nan 8.230 nan 0.000 0.436 88 F N 1.783 121.796 119.950 0.104 0.000 2.891 88 F HA -0.265 4.262 4.527 -0.000 0.000 0.272 88 F C 1.199 177.045 175.800 0.077 0.000 1.004 88 F CA 0.919 58.985 58.000 0.110 0.000 0.938 88 F CB -1.848 37.261 39.000 0.181 0.000 0.939 88 F HN 0.787 nan 8.300 nan 0.000 0.833 89 E N -1.747 118.534 120.200 0.134 0.000 2.883 89 E HA -0.272 4.078 4.350 0.000 0.000 0.271 89 E C 1.464 178.114 176.600 0.084 0.000 1.049 89 E CA 0.925 57.382 56.400 0.095 0.000 0.817 89 E CB -1.436 28.327 29.700 0.105 0.000 1.407 89 E HN 1.451 nan 8.360 nan 0.000 0.434 90 G N -1.367 107.491 108.800 0.096 0.000 2.159 90 G HA2 -0.325 3.635 3.960 0.000 0.000 0.227 90 G HA3 -0.325 3.635 3.960 0.000 0.000 0.227 90 G C 0.745 175.669 174.900 0.039 0.000 0.986 90 G CA 0.128 45.265 45.100 0.061 0.000 0.651 90 G HN 0.275 nan 8.290 nan 0.000 0.523 91 V N -0.647 119.311 119.914 0.075 0.000 2.759 91 V HA 0.229 4.349 4.120 0.000 0.000 0.256 91 V C 0.968 176.873 176.094 -0.315 0.000 1.080 91 V CA 1.647 63.890 62.300 -0.094 0.000 1.101 91 V CB -0.406 31.379 31.823 -0.064 0.000 0.698 91 V HN 0.333 nan 8.190 nan 0.000 0.477 92 F N -2.039 117.941 119.950 0.050 0.000 2.565 92 F HA 0.525 5.052 4.527 0.000 0.000 0.313 92 F C -0.217 175.519 175.800 -0.106 0.000 1.091 92 F CA -0.919 57.042 58.000 -0.063 0.000 0.915 92 F CB 1.387 40.320 39.000 -0.111 0.000 1.208 92 F HN -0.291 nan 8.300 nan 0.000 0.453 93 c N 2.355 120.994 118.600 0.064 0.000 2.281 93 c HA 0.553 5.123 4.570 0.000 0.000 0.323 93 c C 0.095 174.130 174.090 -0.090 0.000 1.270 93 c CA -0.922 55.401 56.329 -0.010 0.000 1.559 93 c CB 0.133 42.642 42.510 -0.002 0.000 2.239 93 c HN 0.867 nan 8.230 nan 0.000 0.488 94 S N 2.142 117.774 115.700 -0.113 0.000 2.553 94 S HA 0.096 4.566 4.470 0.000 0.000 0.271 94 S C 0.328 174.887 174.600 -0.068 0.000 1.362 94 S CA -0.068 58.048 58.200 -0.140 0.000 1.010 94 S CB 0.405 63.560 63.200 -0.076 0.000 0.865 94 S HN 0.828 nan 8.310 nan 0.000 0.543 95 S N 0.424 116.105 115.700 -0.032 0.000 2.565 95 S HA 0.631 5.101 4.470 0.000 0.000 0.290 95 S C -0.199 174.420 174.600 0.032 0.000 1.150 95 S CA -0.768 57.447 58.200 0.026 0.000 1.058 95 S CB 0.643 63.892 63.200 0.082 0.000 1.032 95 S HN 0.828 nan 8.310 nan 0.000 0.510 96 S N 2.105 117.824 115.700 0.033 0.000 2.566 96 S HA 0.679 5.149 4.470 0.000 0.000 0.298 96 S C -0.095 174.526 174.600 0.034 0.000 1.083 96 S CA -0.748 57.470 58.200 0.030 0.000 0.978 96 S CB 1.320 64.532 63.200 0.020 0.000 1.073 96 S HN 0.855 nan 8.310 nan 0.000 0.491 97 S N 1.507 117.226 115.700 0.032 0.000 2.584 97 S HA 0.606 5.076 4.470 0.000 0.000 0.270 97 S C 0.599 175.213 174.600 0.024 0.000 1.346 97 S CA -0.196 58.022 58.200 0.031 0.000 1.018 97 S CB 0.066 63.283 63.200 0.028 0.000 0.899 97 S HN 1.307 nan 8.310 nan 0.000 0.542 98 G N 0.000 108.814 108.800 0.023 0.000 5.446 98 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 98 G CA 0.000 45.111 45.100 0.019 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925