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 1mwp_1_A DATA FIRST_RESID 28 DATA SEQUENCE LLAEPQIAMF cGRLNMHMNV QNGKWDSDPS GTKTcIDTKE GILQYcQEVY DATA SEQUENCE PELQITNVVE ANQPVTIQNW cKRGRKQcKT HPHFVIPYRc LVGEFV 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.851 176.870 -0.032 0.000 1.165 28 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 28 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 29 L N 1.722 122.923 121.223 -0.037 0.000 2.352 29 L HA 0.937 5.280 4.340 0.004 0.000 0.269 29 L C 0.668 177.500 176.870 -0.063 0.000 1.034 29 L CA -0.765 54.047 54.840 -0.048 0.000 0.806 29 L CB 1.549 43.580 42.059 -0.046 0.000 1.244 29 L HN 0.790 nan 8.230 nan 0.000 0.447 30 A N 0.855 123.627 122.820 -0.080 0.000 2.280 30 A HA 0.260 4.583 4.320 0.004 0.000 0.268 30 A C -0.155 177.357 177.584 -0.119 0.000 1.111 30 A CA -0.310 51.664 52.037 -0.104 0.000 0.814 30 A CB 0.409 19.323 19.000 -0.143 0.000 1.093 30 A HN 0.773 nan 8.150 nan 0.000 0.498 31 E N 0.813 120.938 120.200 -0.126 0.000 2.259 31 E HA 0.301 4.654 4.350 0.004 0.000 0.281 31 E C -2.350 174.136 176.600 -0.191 0.000 1.027 31 E CA -2.127 54.191 56.400 -0.136 0.000 0.838 31 E CB 0.692 30.341 29.700 -0.084 0.000 1.066 31 E HN 0.361 nan 8.360 nan 0.000 0.401 32 P HA -0.029 nan 4.420 nan 0.000 0.271 32 P C -1.309 175.877 177.300 -0.191 0.000 1.220 32 P CA 0.389 63.143 63.100 -0.576 0.000 0.768 32 P CB 0.524 31.546 31.700 -1.131 0.000 0.848 33 Q N 2.122 121.993 119.800 0.119 0.000 2.647 33 Q HA 0.648 4.990 4.340 0.004 0.000 0.283 33 Q C -1.224 175.102 176.000 0.545 0.000 0.943 33 Q CA -1.101 54.889 55.803 0.311 0.000 0.813 33 Q CB 1.107 30.001 28.738 0.261 0.000 1.477 33 Q HN 0.348 nan 8.270 nan 0.000 0.393 34 I N -2.006 118.919 120.570 0.593 0.000 2.785 34 I HA 0.986 5.159 4.170 0.004 0.000 0.302 34 I C -1.265 175.213 176.117 0.602 0.000 1.069 34 I CA -0.826 60.865 61.300 0.652 0.000 1.045 34 I CB 2.357 40.724 38.000 0.612 0.000 1.236 34 I HN 0.836 nan 8.210 nan 0.000 0.429 35 A N 5.708 128.827 122.820 0.498 0.000 2.449 35 A HA 0.935 5.257 4.320 0.004 0.000 0.302 35 A C -0.880 176.965 177.584 0.435 0.000 1.048 35 A CA -0.701 51.542 52.037 0.342 0.000 0.708 35 A CB 1.458 20.432 19.000 -0.043 0.000 1.274 35 A HN 0.793 nan 8.150 nan 0.000 0.410 36 M N 1.375 121.226 119.600 0.418 0.000 2.530 36 M HA 0.636 5.118 4.480 0.004 0.000 0.307 36 M C -1.520 174.903 176.300 0.204 0.000 1.161 36 M CA -0.242 55.259 55.300 0.336 0.000 0.903 36 M CB 2.367 35.050 32.600 0.138 0.000 1.711 36 M HN 0.645 nan 8.290 nan 0.000 0.451 37 F N 1.836 121.660 119.950 -0.209 0.000 2.941 37 F HA 0.426 4.956 4.527 0.004 0.000 0.359 37 F C -0.710 174.868 175.800 -0.370 0.000 1.231 37 F CA -0.852 56.815 58.000 -0.555 0.000 1.089 37 F CB 0.848 39.008 39.000 -1.400 0.000 1.407 37 F HN 0.629 nan 8.300 nan 0.000 0.538 38 c N 3.770 122.071 118.600 -0.498 0.000 2.538 38 c HA 0.425 4.998 4.570 0.004 0.000 0.408 38 c C 1.537 175.420 174.090 -0.344 0.000 1.421 38 c CA 1.474 57.592 56.329 -0.351 0.000 1.642 38 c CB -0.373 41.934 42.510 -0.339 0.000 2.553 38 c HN 1.247 nan 8.230 nan 0.000 0.604 39 G N 2.972 111.673 108.800 -0.164 0.000 2.213 39 G HA2 -0.141 3.821 3.960 0.004 0.000 0.226 39 G HA3 -0.141 3.821 3.960 0.004 0.000 0.226 39 G C -0.022 174.877 174.900 -0.000 0.000 0.992 39 G CA -0.185 44.857 45.100 -0.096 0.000 0.632 39 G HN 0.670 nan 8.290 nan 0.000 0.511 40 R N -0.365 120.161 120.500 0.045 0.000 2.837 40 R HA 0.649 4.991 4.340 0.004 0.000 0.271 40 R C 0.186 176.616 176.300 0.217 0.000 0.993 40 R CA -0.894 55.309 56.100 0.172 0.000 0.931 40 R CB 1.275 31.730 30.300 0.258 0.000 1.206 40 R HN 0.191 nan 8.270 nan 0.000 0.474 41 L N 1.907 123.278 121.223 0.247 0.000 2.467 41 L HA 0.103 4.445 4.340 0.004 0.000 0.270 41 L C 0.658 177.712 176.870 0.305 0.000 1.205 41 L CA -0.311 54.651 54.840 0.203 0.000 0.828 41 L CB 0.149 42.307 42.059 0.166 0.000 1.101 41 L HN 0.332 nan 8.230 nan 0.000 0.479 42 N N 2.191 121.003 118.700 0.187 0.000 2.441 42 N HA 0.203 4.945 4.740 0.004 0.000 0.251 42 N C -0.328 175.350 175.510 0.279 0.000 1.242 42 N CA 0.140 53.325 53.050 0.226 0.000 0.898 42 N CB 0.644 39.074 38.487 -0.095 0.000 1.100 42 N HN 0.374 nan 8.380 nan 0.000 0.443 43 M N 1.277 121.017 119.600 0.233 0.000 2.644 43 M HA 0.316 4.798 4.480 0.004 0.000 0.316 43 M C 0.115 176.719 176.300 0.506 0.000 1.200 43 M CA -0.507 54.886 55.300 0.156 0.000 0.944 43 M CB 1.713 34.102 32.600 -0.353 0.000 1.691 43 M HN 0.643 nan 8.290 nan 0.000 0.471 44 H N 0.406 119.719 119.070 0.405 0.000 3.016 44 H HA 0.497 5.055 4.556 0.003 0.000 0.362 44 H C -1.802 173.590 175.328 0.106 0.000 1.233 44 H CA -1.036 55.223 56.048 0.352 0.000 1.124 44 H CB 1.344 31.143 29.762 0.062 0.000 1.850 44 H HN 0.613 nan 8.280 nan 0.000 0.549 45 M N 2.832 122.346 119.600 -0.143 0.000 2.188 45 M HA 0.162 4.645 4.480 0.004 0.000 0.354 45 M C -0.270 175.941 176.300 -0.149 0.000 1.342 45 M CA -0.144 54.841 55.300 -0.524 0.000 1.117 45 M CB -0.005 32.241 32.600 -0.590 0.000 1.670 45 M HN 0.615 nan 8.290 nan 0.000 0.466 46 N N 4.886 123.426 118.700 -0.267 0.000 2.415 46 N HA 0.062 4.804 4.740 0.004 0.000 0.250 46 N C 0.907 176.367 175.510 -0.083 0.000 1.127 46 N CA -0.051 52.938 53.050 -0.102 0.000 0.945 46 N CB 0.619 39.023 38.487 -0.138 0.000 1.196 46 N HN 0.715 nan 8.380 nan 0.000 0.499 47 V N 1.954 121.870 119.914 0.003 0.000 2.594 47 V HA -0.147 3.976 4.120 0.004 0.000 0.253 47 V C 2.008 178.075 176.094 -0.045 0.000 1.069 47 V CA 1.272 63.545 62.300 -0.044 0.000 1.082 47 V CB -0.415 31.390 31.823 -0.030 0.000 0.680 47 V HN 0.554 nan 8.190 nan 0.000 0.469 48 Q N 2.387 122.172 119.800 -0.025 0.000 2.083 48 Q HA -0.150 4.192 4.340 0.004 0.000 0.198 48 Q C 1.916 177.893 176.000 -0.039 0.000 0.969 48 Q CA 2.260 58.048 55.803 -0.025 0.000 0.838 48 Q CB -0.136 28.596 28.738 -0.010 0.000 0.900 48 Q HN 0.980 nan 8.270 nan 0.000 0.436 49 N N -2.189 116.479 118.700 -0.054 0.000 2.171 49 N HA 0.104 4.846 4.740 0.004 0.000 0.212 49 N C 0.849 176.309 175.510 -0.083 0.000 1.184 49 N CA 0.891 53.906 53.050 -0.058 0.000 0.888 49 N CB 0.446 38.904 38.487 -0.049 0.000 1.038 49 N HN 0.192 nan 8.380 nan 0.000 0.517 50 G N 0.144 108.871 108.800 -0.122 0.000 2.155 50 G HA2 -0.287 3.676 3.960 0.004 0.000 0.257 50 G HA3 -0.287 3.676 3.960 0.004 0.000 0.257 50 G C -0.355 174.413 174.900 -0.221 0.000 0.983 50 G CA 0.517 45.515 45.100 -0.170 0.000 0.676 50 G HN 0.411 nan 8.290 nan 0.000 0.528 51 K N -0.937 119.340 120.400 -0.206 0.000 2.123 51 K HA 0.493 4.816 4.320 0.004 0.000 0.248 51 K C -0.389 176.037 176.600 -0.291 0.000 0.969 51 K CA -0.930 55.253 56.287 -0.174 0.000 0.882 51 K CB 1.078 33.531 32.500 -0.079 0.000 1.080 51 K HN 0.163 nan 8.250 nan 0.000 0.441 52 W N 1.489 122.697 121.300 -0.154 0.000 2.335 52 W HA 0.165 4.826 4.660 0.003 0.000 0.306 52 W C -0.025 176.318 176.519 -0.293 0.000 1.216 52 W CA -0.102 57.104 57.345 -0.231 0.000 1.237 52 W CB 0.792 30.107 29.460 -0.241 0.000 1.243 52 W HN 0.316 nan 8.180 nan 0.000 0.493 53 D N 1.458 121.704 120.400 -0.257 0.000 2.228 53 D HA 0.258 4.900 4.640 0.004 0.000 0.247 53 D C -0.059 176.153 176.300 -0.146 0.000 0.995 53 D CA -0.467 53.374 54.000 -0.264 0.000 0.903 53 D CB 1.982 42.554 40.800 -0.381 0.000 1.205 53 D HN 0.115 nan 8.370 nan 0.000 0.459 54 S N -0.119 115.585 115.700 0.006 0.000 2.634 54 S HA 0.052 4.525 4.470 0.004 0.000 0.261 54 S C -0.304 174.445 174.600 0.248 0.000 1.271 54 S CA -0.544 57.719 58.200 0.105 0.000 0.985 54 S CB 0.640 63.885 63.200 0.075 0.000 0.968 54 S HN 0.403 nan 8.310 nan 0.000 0.568 55 D N 1.547 122.094 120.400 0.245 0.000 2.451 55 D HA 0.164 4.806 4.640 0.004 0.000 0.254 55 D C -1.590 174.798 176.300 0.148 0.000 1.204 55 D CA -1.167 52.980 54.000 0.245 0.000 0.896 55 D CB 0.959 41.895 40.800 0.226 0.000 1.136 55 D HN 0.127 nan 8.370 nan 0.000 0.499 56 P HA -0.217 nan 4.420 nan 0.000 0.216 56 P C 1.141 178.465 177.300 0.039 0.000 1.154 56 P CA 1.511 64.634 63.100 0.038 0.000 0.865 56 P CB 0.028 31.699 31.700 -0.047 0.000 0.789 57 S N -2.135 113.594 115.700 0.047 0.000 2.496 57 S HA 0.169 4.642 4.470 0.004 0.000 0.224 57 S C 1.700 176.332 174.600 0.053 0.000 0.996 57 S CA 0.647 58.874 58.200 0.044 0.000 0.927 57 S CB -1.305 61.923 63.200 0.046 0.000 0.774 57 S HN 0.308 nan 8.310 nan 0.000 0.524 58 G N 0.947 109.789 108.800 0.072 0.000 2.160 58 G HA2 -0.303 3.659 3.960 0.004 0.000 0.251 58 G HA3 -0.303 3.659 3.960 0.004 0.000 0.251 58 G C 0.671 175.608 174.900 0.061 0.000 1.008 58 G CA 1.127 46.269 45.100 0.070 0.000 0.724 58 G HN 1.263 nan 8.290 nan 0.000 0.514 59 T N -3.770 110.821 114.554 0.061 0.000 2.954 59 T HA 0.360 4.713 4.350 0.004 0.000 0.252 59 T C 0.750 175.467 174.700 0.028 0.000 0.983 59 T CA 0.337 62.462 62.100 0.042 0.000 0.941 59 T CB 0.544 69.433 68.868 0.034 0.000 1.141 59 T HN 0.158 nan 8.240 nan 0.000 0.500 60 K N 2.868 123.288 120.400 0.032 0.000 2.312 60 K HA 0.506 4.828 4.320 0.004 0.000 0.287 60 K C 0.063 176.605 176.600 -0.096 0.000 1.062 60 K CA 0.014 56.269 56.287 -0.053 0.000 0.934 60 K CB 1.383 33.819 32.500 -0.106 0.000 1.027 60 K HN 0.338 nan 8.250 nan 0.000 0.478 61 T N 0.098 114.590 114.554 -0.103 0.000 2.844 61 T HA 0.244 4.597 4.350 0.004 0.000 0.274 61 T C 0.076 174.698 174.700 -0.129 0.000 0.991 61 T CA -0.736 61.319 62.100 -0.075 0.000 0.983 61 T CB 0.502 69.345 68.868 -0.041 0.000 1.310 61 T HN 0.780 nan 8.240 nan 0.000 0.596 62 c N 1.959 120.503 118.600 -0.092 0.000 2.502 62 c HA 0.448 5.021 4.570 0.004 0.000 0.404 62 c C 0.315 174.333 174.090 -0.119 0.000 1.409 62 c CA -0.894 55.373 56.329 -0.104 0.000 1.648 62 c CB -2.264 40.182 42.510 -0.108 0.000 2.571 62 c HN 0.634 nan 8.230 nan 0.000 0.601 63 I N 4.151 124.645 120.570 -0.126 0.000 2.530 63 I HA 0.351 4.523 4.170 0.004 0.000 0.297 63 I C 0.432 176.487 176.117 -0.104 0.000 1.011 63 I CA -0.122 61.108 61.300 -0.117 0.000 1.107 63 I CB 1.814 39.735 38.000 -0.132 0.000 1.285 63 I HN 0.816 nan 8.210 nan 0.000 0.436 64 D N 1.516 121.868 120.400 -0.079 0.000 2.395 64 D HA 0.035 4.678 4.640 0.004 0.000 0.213 64 D C 0.315 176.585 176.300 -0.050 0.000 1.110 64 D CA -0.020 53.943 54.000 -0.062 0.000 0.835 64 D CB 0.124 40.895 40.800 -0.049 0.000 0.965 64 D HN 0.506 nan 8.370 nan 0.000 0.505 65 T N -3.599 110.918 114.554 -0.061 0.000 2.887 65 T HA 0.338 4.691 4.350 0.004 0.000 0.288 65 T C 0.741 175.404 174.700 -0.062 0.000 1.021 65 T CA -0.933 61.142 62.100 -0.041 0.000 1.000 65 T CB 2.896 71.750 68.868 -0.023 0.000 1.034 65 T HN -0.147 nan 8.240 nan 0.000 0.467 66 K N 0.448 120.830 120.400 -0.030 0.000 2.097 66 K HA -0.149 4.174 4.320 0.004 0.000 0.206 66 K C 1.617 178.208 176.600 -0.014 0.000 1.049 66 K CA 1.615 57.888 56.287 -0.024 0.000 0.933 66 K CB -0.075 32.448 32.500 0.039 0.000 0.717 66 K HN 0.678 nan 8.250 nan 0.000 0.442 67 E N -0.504 119.697 120.200 0.001 0.000 2.077 67 E HA -0.110 4.243 4.350 0.004 0.000 0.193 67 E C 1.832 178.441 176.600 0.015 0.000 0.989 67 E CA 1.321 57.730 56.400 0.014 0.000 0.800 67 E CB -0.386 29.324 29.700 0.015 0.000 0.746 67 E HN 0.502 nan 8.360 nan 0.000 0.452 68 G N 0.399 109.197 108.800 -0.003 0.000 2.422 68 G HA2 -0.204 3.759 3.960 0.004 0.000 0.218 68 G HA3 -0.204 3.759 3.960 0.004 0.000 0.218 68 G C 1.598 176.511 174.900 0.022 0.000 1.140 68 G CA 0.578 45.681 45.100 0.004 0.000 0.775 68 G HN 0.187 nan 8.290 nan 0.000 0.545 69 I N -0.003 120.548 120.570 -0.031 0.000 2.252 69 I HA -0.075 4.097 4.170 0.004 0.000 0.245 69 I C 2.527 178.689 176.117 0.076 0.000 1.102 69 I CA 0.434 61.716 61.300 -0.030 0.000 1.385 69 I CB -0.138 37.693 38.000 -0.282 0.000 1.064 69 I HN 0.180 nan 8.210 nan 0.000 0.414 70 L N 0.824 122.081 121.223 0.057 0.000 2.046 70 L HA -0.236 4.107 4.340 0.004 0.000 0.208 70 L C 2.456 179.378 176.870 0.088 0.000 1.077 70 L CA 1.883 56.771 54.840 0.081 0.000 0.747 70 L CB -0.732 41.365 42.059 0.063 0.000 0.896 70 L HN 0.220 nan 8.230 nan 0.000 0.432 71 Q N -1.811 118.039 119.800 0.083 0.000 2.084 71 Q HA -0.265 4.078 4.340 0.004 0.000 0.202 71 Q C 2.168 178.228 176.000 0.100 0.000 0.978 71 Q CA 2.078 57.929 55.803 0.080 0.000 0.844 71 Q CB -0.495 28.287 28.738 0.074 0.000 0.898 71 Q HN 0.610 nan 8.270 nan 0.000 0.426 72 Y N 0.455 120.761 120.300 0.011 0.000 2.181 72 Y HA -0.275 4.277 4.550 0.003 0.000 0.288 72 Y C 2.245 178.157 175.900 0.020 0.000 1.146 72 Y CA 0.731 58.834 58.100 0.004 0.000 1.164 72 Y CB -0.559 37.905 38.460 0.007 0.000 0.982 72 Y HN 0.148 nan 8.280 nan 0.000 0.515 73 c N 0.289 118.905 118.600 0.026 0.000 2.413 73 c HA -0.254 4.319 4.570 0.004 0.000 0.276 73 c C 2.648 176.757 174.090 0.032 0.000 1.248 73 c CA 1.706 58.078 56.329 0.071 0.000 1.742 73 c CB -1.149 41.472 42.510 0.185 0.000 2.017 73 c HN 0.622 nan 8.230 nan 0.000 0.481 74 Q N -0.076 119.736 119.800 0.021 0.000 2.224 74 Q HA -0.195 4.147 4.340 0.004 0.000 0.203 74 Q C 2.172 178.133 176.000 -0.064 0.000 0.970 74 Q CA 1.338 57.153 55.803 0.019 0.000 0.865 74 Q CB -0.184 28.578 28.738 0.039 0.000 0.922 74 Q HN 0.738 nan 8.270 nan 0.000 0.445 75 E N 0.355 120.461 120.200 -0.155 0.000 2.072 75 E HA -0.144 4.208 4.350 0.004 0.000 0.190 75 E C 1.862 178.253 176.600 -0.349 0.000 0.982 75 E CA 1.457 57.732 56.400 -0.208 0.000 0.803 75 E CB 0.263 29.852 29.700 -0.184 0.000 0.755 75 E HN 0.325 nan 8.360 nan 0.000 0.453 76 V N -1.666 117.883 119.914 -0.609 0.000 3.235 76 V HA 0.022 4.144 4.120 0.004 0.000 0.259 76 V C 0.272 175.900 176.094 -0.778 0.000 1.133 76 V CA 0.482 62.279 62.300 -0.839 0.000 1.128 76 V CB -0.485 30.543 31.823 -1.326 0.000 0.757 76 V HN 0.160 nan 8.190 nan 0.000 0.469 77 Y N 1.580 121.761 120.300 -0.198 0.000 2.562 77 Y HA 0.501 5.055 4.550 0.006 0.000 0.363 77 Y C -1.628 174.229 175.900 -0.071 0.000 0.991 77 Y CA -2.916 55.121 58.100 -0.104 0.000 1.121 77 Y CB 0.687 39.106 38.460 -0.069 0.000 1.159 77 Y HN 0.121 nan 8.280 nan 0.000 0.651 78 P HA -0.175 nan 4.420 nan 0.000 0.218 78 P C 0.447 177.769 177.300 0.037 0.000 1.148 78 P CA 1.660 64.766 63.100 0.011 0.000 0.822 78 P CB 0.610 32.296 31.700 -0.024 0.000 0.784 79 E N -0.955 119.276 120.200 0.051 0.000 2.501 79 E HA 0.200 4.552 4.350 0.004 0.000 0.200 79 E C 1.461 178.096 176.600 0.058 0.000 1.016 79 E CA -0.121 56.306 56.400 0.046 0.000 0.921 79 E CB 0.047 29.766 29.700 0.032 0.000 1.034 79 E HN 0.390 nan 8.360 nan 0.000 0.468 80 L N 0.172 121.440 121.223 0.076 0.000 2.628 80 L HA 0.129 4.472 4.340 0.004 0.000 0.229 80 L C 0.163 177.072 176.870 0.065 0.000 1.137 80 L CA 0.092 54.963 54.840 0.051 0.000 0.909 80 L CB -0.176 41.891 42.059 0.013 0.000 1.137 80 L HN 0.006 nan 8.230 nan 0.000 0.470 81 Q N 1.023 120.891 119.800 0.114 0.000 2.451 81 Q HA -0.200 4.143 4.340 0.004 0.000 0.305 81 Q C -0.315 175.749 176.000 0.106 0.000 1.345 81 Q CA 0.278 56.197 55.803 0.193 0.000 0.854 81 Q CB -1.065 27.835 28.738 0.270 0.000 1.162 81 Q HN 0.285 nan 8.270 nan 0.000 0.440 82 I N 1.076 121.697 120.570 0.085 0.000 2.517 82 I HA -0.007 4.165 4.170 0.004 0.000 0.285 82 I C 1.826 177.973 176.117 0.050 0.000 1.106 82 I CA 1.238 62.567 61.300 0.049 0.000 1.402 82 I CB 0.635 38.678 38.000 0.072 0.000 1.399 82 I HN 0.364 nan 8.210 nan 0.000 0.535 83 T N 1.473 116.027 114.554 -0.000 0.000 3.004 83 T HA 0.240 4.592 4.350 0.004 0.000 0.266 83 T C 0.529 175.229 174.700 0.000 0.000 0.986 83 T CA -0.254 61.837 62.100 -0.014 0.000 0.902 83 T CB 0.266 69.056 68.868 -0.129 0.000 1.118 83 T HN 0.475 nan 8.240 nan 0.000 0.522 84 N N 0.460 119.169 118.700 0.015 0.000 2.927 84 N HA 0.593 5.336 4.740 0.004 0.000 0.248 84 N C -1.868 173.685 175.510 0.072 0.000 1.443 84 N CA -0.271 52.801 53.050 0.037 0.000 0.870 84 N CB 2.321 40.818 38.487 0.016 0.000 1.444 84 N HN 0.315 nan 8.380 nan 0.000 0.519 85 V N -1.598 118.381 119.914 0.108 0.000 3.049 85 V HA 0.929 5.051 4.120 0.004 0.000 0.309 85 V C -1.199 175.017 176.094 0.203 0.000 1.148 85 V CA -0.723 61.687 62.300 0.183 0.000 0.990 85 V CB 1.438 33.409 31.823 0.246 0.000 1.039 85 V HN 0.440 nan 8.190 nan 0.000 0.430 86 V N 1.389 121.425 119.914 0.204 0.000 3.000 86 V HA 0.503 4.626 4.120 0.004 0.000 0.300 86 V C -0.311 175.736 176.094 -0.078 0.000 1.251 86 V CA -0.307 62.047 62.300 0.091 0.000 0.972 86 V CB 2.119 33.967 31.823 0.040 0.000 1.065 86 V HN 1.170 nan 8.190 nan 0.000 0.431 87 E N 3.126 123.140 120.200 -0.311 0.000 2.414 87 E HA 0.425 4.778 4.350 0.004 0.000 0.263 87 E C 0.361 176.844 176.600 -0.195 0.000 1.000 87 E CA 0.462 56.554 56.400 -0.513 0.000 0.914 87 E CB 1.305 30.737 29.700 -0.447 0.000 0.948 87 E HN 0.936 nan 8.360 nan 0.000 0.444 88 A N 3.780 126.523 122.820 -0.129 0.000 2.386 88 A HA 0.021 4.344 4.320 0.004 0.000 0.246 88 A C 0.893 178.466 177.584 -0.019 0.000 1.089 88 A CA -0.193 51.833 52.037 -0.020 0.000 0.790 88 A CB 0.315 19.348 19.000 0.055 0.000 1.042 88 A HN 0.794 nan 8.150 nan 0.000 0.497 89 N N -0.397 118.306 118.700 0.005 0.000 2.250 89 N HA -0.049 4.694 4.740 0.004 0.000 0.181 89 N C -0.098 175.420 175.510 0.014 0.000 1.017 89 N CA 0.757 53.809 53.050 0.005 0.000 0.866 89 N CB 0.099 38.590 38.487 0.006 0.000 0.985 89 N HN 0.613 nan 8.380 nan 0.000 0.429 90 Q N 0.964 120.782 119.800 0.030 0.000 2.345 90 Q HA 0.430 4.772 4.340 0.004 0.000 0.268 90 Q C -2.433 173.602 176.000 0.057 0.000 1.054 90 Q CA -1.820 54.002 55.803 0.032 0.000 0.835 90 Q CB 2.075 30.830 28.738 0.029 0.000 1.339 90 Q HN 0.099 nan 8.270 nan 0.000 0.447 91 P HA 0.235 nan 4.420 nan 0.000 0.274 91 P C -0.710 176.642 177.300 0.087 0.000 1.231 91 P CA -0.297 62.865 63.100 0.103 0.000 0.790 91 P CB 0.884 32.641 31.700 0.095 0.000 0.951 92 V N 1.596 121.595 119.914 0.141 0.000 2.638 92 V HA 0.264 4.387 4.120 0.004 0.000 0.306 92 V C 0.239 176.401 176.094 0.113 0.000 1.052 92 V CA -0.438 61.926 62.300 0.106 0.000 0.885 92 V CB 2.057 33.952 31.823 0.119 0.000 0.999 92 V HN 0.511 nan 8.190 nan 0.000 0.424 93 T N 6.267 120.877 114.554 0.094 0.000 2.780 93 T HA 0.656 5.009 4.350 0.004 0.000 0.294 93 T C -0.294 174.405 174.700 -0.002 0.000 0.949 93 T CA 0.250 62.420 62.100 0.117 0.000 1.074 93 T CB 0.181 69.098 68.868 0.082 0.000 0.910 93 T HN 0.394 nan 8.240 nan 0.000 0.501 94 I N 3.119 123.693 120.570 0.007 0.000 2.533 94 I HA 0.348 4.521 4.170 0.004 0.000 0.290 94 I C 0.111 176.223 176.117 -0.009 0.000 1.056 94 I CA -0.825 60.369 61.300 -0.177 0.000 1.057 94 I CB 2.232 39.873 38.000 -0.599 0.000 1.240 94 I HN 0.465 nan 8.210 nan 0.000 0.423 95 Q N 3.821 123.561 119.800 -0.099 0.000 2.252 95 Q HA 0.481 4.824 4.340 0.004 0.000 0.256 95 Q C -0.353 175.581 176.000 -0.111 0.000 1.020 95 Q CA -0.859 54.928 55.803 -0.027 0.000 0.913 95 Q CB 1.139 29.863 28.738 -0.024 0.000 1.286 95 Q HN 0.572 nan 8.270 nan 0.000 0.480 96 N N -0.583 118.122 118.700 0.008 0.000 2.780 96 N HA -0.159 4.583 4.740 0.004 0.000 0.248 96 N C -1.750 173.756 175.510 -0.006 0.000 1.102 96 N CA 0.615 53.666 53.050 0.002 0.000 0.697 96 N CB -1.377 37.087 38.487 -0.039 0.000 1.028 96 N HN 0.469 nan 8.380 nan 0.000 0.554 97 W N 0.571 121.892 121.300 0.035 0.000 2.190 97 W HA 0.334 4.996 4.660 0.004 0.000 0.330 97 W C 1.039 177.594 176.519 0.060 0.000 1.299 97 W CA -0.235 57.139 57.345 0.048 0.000 1.215 97 W CB 0.656 30.142 29.460 0.043 0.000 1.147 97 W HN 0.069 nan 8.180 nan 0.000 0.563 98 c N 2.348 121.115 118.600 0.278 0.000 2.505 98 c HA 0.601 5.174 4.570 0.004 0.000 0.358 98 c C 0.228 174.426 174.090 0.180 0.000 1.226 98 c CA -1.234 55.206 56.329 0.185 0.000 1.900 98 c CB 1.439 44.024 42.510 0.125 0.000 2.306 98 c HN 0.516 nan 8.230 nan 0.000 0.512 99 K N 0.124 120.599 120.400 0.124 0.000 2.258 99 K HA 0.518 4.841 4.320 0.004 0.000 0.236 99 K C -0.405 176.241 176.600 0.077 0.000 1.008 99 K CA -0.793 55.552 56.287 0.097 0.000 0.869 99 K CB 0.882 33.427 32.500 0.074 0.000 1.171 99 K HN 0.587 nan 8.250 nan 0.000 0.447 100 R N 0.059 120.595 120.500 0.060 0.000 2.531 100 R HA -0.217 4.125 4.340 0.004 0.000 0.269 100 R C 0.747 177.076 176.300 0.048 0.000 0.898 100 R CA 2.090 58.220 56.100 0.049 0.000 1.111 100 R CB -0.709 29.611 30.300 0.034 0.000 0.865 100 R HN 0.902 nan 8.270 nan 0.000 0.427 101 G N 3.313 112.141 108.800 0.048 0.000 2.155 101 G HA2 -0.395 3.567 3.960 0.004 0.000 0.257 101 G HA3 -0.395 3.567 3.960 0.004 0.000 0.257 101 G C 0.233 175.163 174.900 0.050 0.000 0.983 101 G CA 0.512 45.639 45.100 0.044 0.000 0.676 101 G HN 0.873 nan 8.290 nan 0.000 0.528 102 R N -1.588 118.950 120.500 0.062 0.000 3.531 102 R HA -0.192 4.150 4.340 0.004 0.000 0.280 102 R C 0.985 177.320 176.300 0.060 0.000 1.130 102 R CA 1.726 57.867 56.100 0.068 0.000 0.757 102 R CB -1.035 29.302 30.300 0.061 0.000 1.218 102 R HN 0.794 nan 8.270 nan 0.000 0.454 103 K N 1.029 121.465 120.400 0.059 0.000 2.139 103 K HA 0.219 4.542 4.320 0.004 0.000 0.243 103 K C -0.188 176.449 176.600 0.062 0.000 0.983 103 K CA -0.261 56.057 56.287 0.052 0.000 0.890 103 K CB 0.935 33.461 32.500 0.043 0.000 1.090 103 K HN 0.205 nan 8.250 nan 0.000 0.445 104 Q N -0.074 119.759 119.800 0.054 0.000 2.439 104 Q HA -0.186 4.157 4.340 0.004 0.000 0.325 104 Q C -0.771 175.278 176.000 0.081 0.000 1.372 104 Q CA 0.505 56.344 55.803 0.060 0.000 0.909 104 Q CB -2.336 26.436 28.738 0.056 0.000 1.167 104 Q HN 0.535 nan 8.270 nan 0.000 0.418 105 c N 2.070 120.717 118.600 0.079 0.000 2.423 105 c HA 0.166 4.739 4.570 0.004 0.000 0.378 105 c C 0.998 175.147 174.090 0.098 0.000 1.068 105 c CA -0.595 55.792 56.329 0.098 0.000 1.371 105 c CB -1.191 41.363 42.510 0.073 0.000 1.856 105 c HN 0.277 nan 8.230 nan 0.000 0.523 106 K N 1.098 121.572 120.400 0.123 0.000 2.380 106 K HA 0.168 4.491 4.320 0.004 0.000 0.267 106 K C 1.312 177.987 176.600 0.126 0.000 0.990 106 K CA 0.262 56.619 56.287 0.116 0.000 0.946 106 K CB 0.418 32.996 32.500 0.129 0.000 0.937 106 K HN 0.686 nan 8.250 nan 0.000 0.491 107 T N -2.541 112.070 114.554 0.094 0.000 3.122 107 T HA -0.040 4.313 4.350 0.004 0.000 0.250 107 T C 0.517 175.245 174.700 0.047 0.000 1.067 107 T CA -0.248 61.890 62.100 0.063 0.000 0.966 107 T CB -0.256 68.630 68.868 0.030 0.000 1.002 107 T HN 0.487 nan 8.240 nan 0.000 0.542 108 H N 3.614 122.676 119.070 -0.014 0.000 2.928 108 H HA 0.204 4.763 4.556 0.004 0.000 0.338 108 H C -2.576 172.645 175.328 -0.178 0.000 1.047 108 H CA -1.185 54.794 56.048 -0.114 0.000 1.435 108 H CB 1.141 30.796 29.762 -0.178 0.000 1.428 108 H HN 0.188 nan 8.280 nan 0.000 0.590 109 P HA 0.195 nan 4.420 nan 0.000 0.285 109 P C -0.910 176.123 177.300 -0.443 0.000 1.259 109 P CA -0.031 62.854 63.100 -0.357 0.000 0.794 109 P CB 1.072 32.609 31.700 -0.271 0.000 0.940 110 H N 2.382 121.436 119.070 -0.026 0.000 2.782 110 H HA 0.327 4.886 4.556 0.004 0.000 0.347 110 H C -0.524 174.786 175.328 -0.031 0.000 1.038 110 H CA -0.414 55.472 56.048 -0.269 0.000 1.255 110 H CB 1.130 30.252 29.762 -1.067 0.000 1.623 110 H HN 0.369 nan 8.280 nan 0.000 0.525 111 F N 2.289 122.282 119.950 0.071 0.000 2.443 111 F HA 0.654 5.183 4.527 0.004 0.000 0.335 111 F C -0.320 175.541 175.800 0.102 0.000 1.104 111 F CA -0.973 57.069 58.000 0.070 0.000 1.013 111 F CB 0.813 39.837 39.000 0.041 0.000 1.136 111 F HN 0.208 nan 8.300 nan 0.000 0.470 112 V N 1.397 121.490 119.914 0.298 0.000 3.182 112 V HA 0.586 4.709 4.120 0.004 0.000 0.308 112 V C -0.998 175.230 176.094 0.222 0.000 1.240 112 V CA -1.229 61.205 62.300 0.222 0.000 1.063 112 V CB 2.101 34.051 31.823 0.212 0.000 1.076 112 V HN 0.845 nan 8.190 nan 0.000 0.446 113 I N 2.927 123.603 120.570 0.176 0.000 2.297 113 I HA 0.458 4.630 4.170 0.004 0.000 0.291 113 I C -2.235 173.957 176.117 0.125 0.000 1.033 113 I CA -1.607 59.765 61.300 0.121 0.000 1.253 113 I CB 1.060 39.096 38.000 0.059 0.000 1.396 113 I HN 0.590 nan 8.210 nan 0.000 0.476 114 P HA 0.188 nan 4.420 nan 0.000 0.274 114 P C -1.239 176.162 177.300 0.168 0.000 1.256 114 P CA -0.127 63.126 63.100 0.254 0.000 0.795 114 P CB 0.530 32.458 31.700 0.381 0.000 1.038 115 Y N 0.077 120.519 120.300 0.237 0.000 2.328 115 Y HA 0.343 4.896 4.550 0.004 0.000 0.337 115 Y C 1.023 177.042 175.900 0.198 0.000 0.966 115 Y CA -0.347 57.868 58.100 0.192 0.000 1.136 115 Y CB 1.266 39.838 38.460 0.188 0.000 1.170 115 Y HN 0.091 nan 8.280 nan 0.000 0.470 116 R N 2.480 123.109 120.500 0.214 0.000 2.389 116 R HA 0.318 4.661 4.340 0.004 0.000 0.295 116 R C -0.988 175.407 176.300 0.159 0.000 1.075 116 R CA -0.329 55.863 56.100 0.154 0.000 1.005 116 R CB 0.354 30.699 30.300 0.075 0.000 0.987 116 R HN 0.569 nan 8.270 nan 0.000 0.452 117 c N 5.343 124.005 118.600 0.103 0.000 2.281 117 c HA 0.295 4.868 4.570 0.004 0.000 0.336 117 c C 0.368 174.454 174.090 -0.008 0.000 1.217 117 c CA -0.804 55.568 56.329 0.073 0.000 1.730 117 c CB -0.856 41.688 42.510 0.056 0.000 2.338 117 c HN 0.632 nan 8.230 nan 0.000 0.521 118 L N 4.329 125.562 121.223 0.017 0.000 2.278 118 L HA 0.334 4.676 4.340 0.004 0.000 0.287 118 L C 0.189 177.040 176.870 -0.033 0.000 1.072 118 L CA -0.246 54.586 54.840 -0.013 0.000 0.819 118 L CB 0.384 42.444 42.059 0.000 0.000 1.176 118 L HN 0.383 nan 8.230 nan 0.000 0.435 119 V N 2.849 122.731 119.914 -0.053 0.000 2.655 119 V HA 0.250 4.373 4.120 0.004 0.000 0.300 119 V C 0.972 177.017 176.094 -0.082 0.000 1.044 119 V CA -0.016 62.251 62.300 -0.055 0.000 1.095 119 V CB 1.028 32.820 31.823 -0.052 0.000 0.952 119 V HN 0.899 nan 8.190 nan 0.000 0.485 120 G N 3.155 111.878 108.800 -0.128 0.000 2.417 120 G HA2 0.570 4.532 3.960 0.004 0.000 0.334 120 G HA3 0.570 4.532 3.960 0.004 0.000 0.334 120 G C -0.799 173.925 174.900 -0.294 0.000 1.150 120 G CA -0.460 44.487 45.100 -0.256 0.000 0.923 120 G HN 0.716 nan 8.290 nan 0.000 0.485 121 E N 1.129 121.161 120.200 -0.280 0.000 2.092 121 E HA 0.363 4.715 4.350 0.004 0.000 0.271 121 E C -0.945 175.519 176.600 -0.227 0.000 0.919 121 E CA -0.609 55.691 56.400 -0.168 0.000 0.760 121 E CB 0.589 30.243 29.700 -0.077 0.000 1.106 121 E HN 0.226 nan 8.360 nan 0.000 0.408 122 F N 3.646 123.597 119.950 0.001 0.000 2.443 122 F HA 0.132 4.662 4.527 0.004 0.000 0.353 122 F C 0.726 176.527 175.800 0.002 0.000 1.101 122 F CA -0.388 57.614 58.000 0.002 0.000 1.226 122 F CB 0.886 39.888 39.000 0.002 0.000 1.140 122 F HN 0.227 nan 8.300 nan 0.000 0.557 123 V N 0.000 120.018 119.914 0.173 0.000 2.409 123 V HA 0.000 4.123 4.120 0.004 0.000 0.244 123 V CA 0.000 62.360 62.300 0.100 0.000 1.235 123 V CB 0.000 31.856 31.823 0.055 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556