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 2flb_1_L DATA FIRST_RESID 47 DATA SEQUENCE GDQcASSPcQ NGGScKDQLQ SYIcFcLPAF EGRNcETHKD DQLIcVNENG DATA SEQUENCE GcEQYcSDHT GTKRScRcHE GYSLLADGVS cTPTVEYPCG KIPILE 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 47 G C 0.000 174.860 174.900 -0.066 0.000 0.946 47 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 48 D N -1.683 118.654 120.400 -0.105 0.000 2.723 48 D HA 0.455 5.095 4.640 0.001 0.000 0.205 48 D C -0.157 176.033 176.300 -0.183 0.000 1.295 48 D CA -0.268 53.697 54.000 -0.059 0.000 1.112 48 D CB 0.678 41.462 40.800 -0.027 0.000 1.193 48 D HN 0.262 nan 8.370 nan 0.000 0.610 49 Q N 0.386 120.123 119.800 -0.105 0.000 2.340 49 Q HA 0.180 4.520 4.340 0.001 0.000 0.249 49 Q C 1.279 177.141 176.000 -0.231 0.000 0.957 49 Q CA -0.231 55.489 55.803 -0.138 0.000 0.882 49 Q CB 0.528 29.294 28.738 0.046 0.000 1.235 49 Q HN 0.667 nan 8.270 nan 0.000 0.439 50 c N 1.677 120.101 118.600 -0.293 0.000 2.385 50 c HA -0.365 4.205 4.570 0.001 0.000 0.253 50 c C 2.436 176.443 174.090 -0.139 0.000 1.043 50 c CA 1.966 58.169 56.329 -0.210 0.000 1.902 50 c CB -1.509 40.961 42.510 -0.066 0.000 2.232 50 c HN 0.979 nan 8.230 nan 0.000 0.435 51 A N 0.069 122.836 122.820 -0.089 0.000 2.076 51 A HA -0.114 4.206 4.320 0.001 0.000 0.220 51 A C 1.840 179.379 177.584 -0.075 0.000 1.160 51 A CA 2.081 54.079 52.037 -0.065 0.000 0.653 51 A CB -0.544 18.430 19.000 -0.043 0.000 0.801 51 A HN 0.984 nan 8.150 nan 0.000 0.455 52 S N -0.649 114.989 115.700 -0.102 0.000 2.582 52 S HA 0.342 4.812 4.470 0.001 0.000 0.249 52 S C 0.301 174.829 174.600 -0.120 0.000 1.072 52 S CA 0.314 58.456 58.200 -0.096 0.000 1.115 52 S CB -0.687 62.460 63.200 -0.088 0.000 0.790 52 S HN 0.601 nan 8.310 nan 0.000 0.459 53 S N 3.202 118.828 115.700 -0.123 0.000 3.247 53 S HA -0.079 4.391 4.470 0.001 0.000 0.341 53 S C -0.945 173.572 174.600 -0.139 0.000 0.924 53 S CA 0.673 58.803 58.200 -0.118 0.000 1.323 53 S CB -1.051 62.104 63.200 -0.076 0.000 0.918 53 S HN 0.688 nan 8.310 nan 0.000 0.523 54 P HA 0.081 nan 4.420 nan 0.000 0.224 54 P C 0.068 177.330 177.300 -0.063 0.000 1.157 54 P CA 0.350 63.324 63.100 -0.209 0.000 0.799 54 P CB -0.116 31.239 31.700 -0.575 0.000 0.809 55 c N 2.803 121.377 118.600 -0.042 0.000 2.492 55 c HA 0.244 4.814 4.570 0.001 0.000 0.362 55 c C 1.167 175.232 174.090 -0.041 0.000 1.207 55 c CA -0.544 55.793 56.329 0.013 0.000 1.626 55 c CB -1.870 40.668 42.510 0.048 0.000 2.239 55 c HN 0.321 nan 8.230 nan 0.000 0.547 56 Q N 1.844 121.613 119.800 -0.053 0.000 2.631 56 Q HA 0.114 4.455 4.340 0.001 0.000 0.210 56 Q C 0.649 176.507 176.000 -0.236 0.000 1.094 56 Q CA -0.154 55.583 55.803 -0.111 0.000 1.055 56 Q CB 0.263 28.954 28.738 -0.079 0.000 1.261 56 Q HN 0.682 nan 8.270 nan 0.000 0.615 57 N N -0.361 118.131 118.700 -0.347 0.000 2.701 57 N HA -0.244 4.497 4.740 0.001 0.000 0.250 57 N C 0.388 175.603 175.510 -0.492 0.000 1.046 57 N CA 1.169 53.833 53.050 -0.644 0.000 0.733 57 N CB -1.270 36.289 38.487 -1.547 0.000 0.973 57 N HN 1.002 nan 8.380 nan 0.000 0.541 58 G N -2.370 106.284 108.800 -0.243 0.000 2.159 58 G HA2 -0.213 3.748 3.960 0.001 0.000 0.256 58 G HA3 -0.213 3.748 3.960 0.001 0.000 0.256 58 G C 0.550 175.402 174.900 -0.079 0.000 0.977 58 G CA 0.622 45.641 45.100 -0.134 0.000 0.652 58 G HN 0.840 nan 8.290 nan 0.000 0.531 59 G N -0.272 108.483 108.800 -0.076 0.000 2.572 59 G HA2 0.550 4.510 3.960 0.001 0.000 0.261 59 G HA3 0.550 4.510 3.960 0.001 0.000 0.261 59 G C 0.191 175.111 174.900 0.033 0.000 1.197 59 G CA 0.640 45.747 45.100 0.012 0.000 0.870 59 G HN 0.961 nan 8.290 nan 0.000 0.548 60 S N -0.799 114.951 115.700 0.084 0.000 2.442 60 S HA 0.335 4.805 4.470 0.001 0.000 0.297 60 S C -0.013 174.661 174.600 0.124 0.000 1.131 60 S CA -0.681 57.549 58.200 0.051 0.000 1.092 60 S CB 1.217 64.405 63.200 -0.019 0.000 0.998 60 S HN 0.754 nan 8.310 nan 0.000 0.478 61 c N 3.117 121.765 118.600 0.081 0.000 2.520 61 c HA 0.743 5.313 4.570 0.001 0.000 0.376 61 c C 0.012 174.179 174.090 0.129 0.000 1.268 61 c CA -0.198 56.214 56.329 0.138 0.000 2.414 61 c CB 0.235 42.759 42.510 0.023 0.000 2.521 61 c HN 0.954 nan 8.230 nan 0.000 0.618 62 K N 3.180 123.710 120.400 0.216 0.000 2.615 62 K HA 0.370 4.690 4.320 0.001 0.000 0.249 62 K C -1.177 175.541 176.600 0.195 0.000 0.977 62 K CA -0.172 56.213 56.287 0.163 0.000 0.833 62 K CB 0.926 33.558 32.500 0.219 0.000 1.208 62 K HN 0.755 nan 8.250 nan 0.000 0.443 63 D N 2.603 123.082 120.400 0.131 0.000 2.382 63 D HA 0.196 4.836 4.640 0.001 0.000 0.245 63 D C -0.358 176.005 176.300 0.106 0.000 1.120 63 D CA 0.386 54.465 54.000 0.132 0.000 0.890 63 D CB 0.817 41.665 40.800 0.079 0.000 1.201 63 D HN 0.432 nan 8.370 nan 0.000 0.433 64 Q N 1.764 121.627 119.800 0.104 0.000 3.252 64 Q HA 0.365 4.706 4.340 0.001 0.000 0.324 64 Q C -0.567 175.467 176.000 0.056 0.000 0.963 64 Q CA -0.858 54.986 55.803 0.068 0.000 0.820 64 Q CB 0.135 28.904 28.738 0.051 0.000 1.497 64 Q HN 0.405 nan 8.270 nan 0.000 0.484 65 L N 2.354 123.600 121.223 0.038 0.000 2.451 65 L HA 0.013 4.354 4.340 0.001 0.000 0.272 65 L C 0.647 177.541 176.870 0.040 0.000 1.258 65 L CA 0.719 55.578 54.840 0.033 0.000 1.132 65 L CB -0.838 41.234 42.059 0.021 0.000 1.361 65 L HN 0.598 nan 8.230 nan 0.000 0.438 66 Q N -0.955 118.878 119.800 0.054 0.000 2.816 66 Q HA -0.277 4.063 4.340 0.001 0.000 0.176 66 Q C 0.897 176.966 176.000 0.115 0.000 2.348 66 Q CA 1.812 57.656 55.803 0.070 0.000 0.831 66 Q CB -1.217 27.552 28.738 0.052 0.000 0.775 66 Q HN 0.792 nan 8.270 nan 0.000 0.809 67 S N 0.021 115.774 115.700 0.088 0.000 2.633 67 S HA 0.509 4.980 4.470 0.001 0.000 0.257 67 S C -0.067 174.642 174.600 0.181 0.000 1.265 67 S CA 0.125 58.374 58.200 0.082 0.000 0.980 67 S CB 0.466 63.641 63.200 -0.041 0.000 1.017 67 S HN 0.465 nan 8.310 nan 0.000 0.577 68 Y N -2.879 117.438 120.300 0.029 0.000 2.705 68 Y HA 0.805 5.356 4.550 0.001 0.000 0.332 68 Y C -1.399 174.531 175.900 0.050 0.000 1.221 68 Y CA -1.762 56.365 58.100 0.045 0.000 1.059 68 Y CB 0.742 39.227 38.460 0.043 0.000 1.298 68 Y HN 0.597 nan 8.280 nan 0.000 0.459 69 I N 1.548 122.210 120.570 0.154 0.000 2.533 69 I HA 0.453 4.623 4.170 0.001 0.000 0.290 69 I C -1.187 175.091 176.117 0.269 0.000 1.056 69 I CA -0.697 60.643 61.300 0.067 0.000 1.057 69 I CB 1.935 39.982 38.000 0.079 0.000 1.240 69 I HN 0.707 nan 8.210 nan 0.000 0.423 70 c N 5.875 124.583 118.600 0.180 0.000 2.295 70 c HA 0.455 5.025 4.570 0.001 0.000 0.331 70 c C -0.167 174.015 174.090 0.153 0.000 1.280 70 c CA -0.473 56.005 56.329 0.249 0.000 1.746 70 c CB -0.372 42.260 42.510 0.204 0.000 2.328 70 c HN 0.384 nan 8.230 nan 0.000 0.521 71 F N 2.736 122.717 119.950 0.052 0.000 2.390 71 F HA 0.309 4.836 4.527 0.000 0.000 0.361 71 F C 0.954 176.777 175.800 0.038 0.000 1.124 71 F CA -0.294 57.729 58.000 0.038 0.000 1.149 71 F CB 0.156 39.175 39.000 0.030 0.000 1.160 71 F HN 0.552 nan 8.300 nan 0.000 0.501 72 c N 4.042 122.728 118.600 0.143 0.000 2.422 72 c HA 0.489 5.059 4.570 0.001 0.000 0.364 72 c C 0.726 174.908 174.090 0.153 0.000 1.251 72 c CA -1.150 55.260 56.329 0.136 0.000 2.441 72 c CB 0.658 43.247 42.510 0.132 0.000 2.393 72 c HN 0.607 nan 8.230 nan 0.000 0.606 73 L N 1.995 123.328 121.223 0.183 0.000 2.418 73 L HA 0.212 4.552 4.340 0.001 0.000 0.265 73 L C -1.245 175.740 176.870 0.192 0.000 1.143 73 L CA -1.077 53.879 54.840 0.194 0.000 0.809 73 L CB 0.563 42.764 42.059 0.237 0.000 1.124 73 L HN 0.471 nan 8.230 nan 0.000 0.456 74 P HA -0.246 nan 4.420 nan 0.000 0.218 74 P C 0.755 178.034 177.300 -0.036 0.000 1.150 74 P CA 1.475 64.597 63.100 0.038 0.000 0.841 74 P CB 0.209 31.924 31.700 0.023 0.000 0.784 75 A N -3.109 119.643 122.820 -0.113 0.000 2.278 75 A HA 0.200 4.520 4.320 0.001 0.000 0.212 75 A C 0.244 177.300 177.584 -0.880 0.000 1.213 75 A CA 0.353 52.115 52.037 -0.459 0.000 0.840 75 A CB -0.713 17.931 19.000 -0.593 0.000 0.866 75 A HN 0.080 nan 8.150 nan 0.000 0.489 76 F N -0.838 119.082 119.950 -0.050 0.000 2.613 76 F HA 0.556 5.083 4.527 0.001 0.000 0.314 76 F C 0.149 175.933 175.800 -0.027 0.000 1.075 76 F CA -0.849 57.115 58.000 -0.061 0.000 0.945 76 F CB 1.652 40.588 39.000 -0.107 0.000 1.310 76 F HN 0.327 nan 8.300 nan 0.000 0.467 77 E N 0.150 120.454 120.200 0.174 0.000 2.442 77 E HA 0.805 5.155 4.350 0.001 0.000 0.271 77 E C -0.720 175.942 176.600 0.103 0.000 1.002 77 E CA -1.431 55.028 56.400 0.099 0.000 0.864 77 E CB 2.251 31.978 29.700 0.044 0.000 1.573 77 E HN 1.079 nan 8.360 nan 0.000 0.456 78 G N 0.085 108.921 108.800 0.059 0.000 2.515 78 G HA2 -0.175 3.786 3.960 0.001 0.000 0.686 78 G HA3 -0.175 3.786 3.960 0.001 0.000 0.686 78 G C 0.054 174.977 174.900 0.038 0.000 1.274 78 G CA -0.092 45.039 45.100 0.052 0.000 0.874 78 G HN 0.629 nan 8.290 nan 0.000 0.631 79 R N 0.095 120.611 120.500 0.026 0.000 2.103 79 R HA -0.088 4.252 4.340 0.001 0.000 0.242 79 R C 1.572 177.924 176.300 0.086 0.000 1.142 79 R CA 2.087 58.194 56.100 0.012 0.000 0.960 79 R CB -0.262 30.036 30.300 -0.004 0.000 0.858 79 R HN 0.590 nan 8.270 nan 0.000 0.439 80 N N -0.859 117.905 118.700 0.107 0.000 2.321 80 N HA 0.135 4.876 4.740 0.001 0.000 0.242 80 N C -0.581 174.973 175.510 0.074 0.000 1.141 80 N CA -0.155 52.972 53.050 0.128 0.000 0.864 80 N CB 0.582 39.139 38.487 0.117 0.000 1.100 80 N HN 0.176 nan 8.380 nan 0.000 0.510 81 c N 1.903 120.546 118.600 0.072 0.000 4.259 81 c HA -0.144 4.427 4.570 0.001 0.000 0.294 81 c C 2.207 176.328 174.090 0.052 0.000 1.459 81 c CA 1.037 57.401 56.329 0.059 0.000 2.016 81 c CB -1.898 40.607 42.510 -0.009 0.000 1.274 81 c HN 0.647 nan 8.230 nan 0.000 0.792 82 E N 0.977 121.239 120.200 0.103 0.000 2.230 82 E HA -0.060 4.291 4.350 0.001 0.000 0.192 82 E C 0.613 177.400 176.600 0.311 0.000 0.987 82 E CA 1.357 57.846 56.400 0.149 0.000 0.841 82 E CB -0.357 29.415 29.700 0.119 0.000 0.783 82 E HN 0.771 nan 8.360 nan 0.000 0.481 83 T N 0.703 115.425 114.554 0.280 0.000 2.806 83 T HA 0.350 4.701 4.350 0.001 0.000 0.290 83 T C -0.594 174.318 174.700 0.353 0.000 0.966 83 T CA -0.723 61.555 62.100 0.297 0.000 1.060 83 T CB 0.702 69.660 68.868 0.150 0.000 0.927 83 T HN 0.034 nan 8.240 nan 0.000 0.485 84 H N 1.855 121.004 119.070 0.132 0.000 2.652 84 H HA 0.342 4.899 4.556 0.001 0.000 0.298 84 H C 1.211 176.453 175.328 -0.144 0.000 1.076 84 H CA -0.949 55.054 56.048 -0.075 0.000 1.360 84 H CB 1.159 30.931 29.762 0.018 0.000 1.421 84 H HN 0.673 nan 8.280 nan 0.000 0.464 85 K N 2.050 122.345 120.400 -0.173 0.000 2.063 85 K HA -0.163 4.157 4.320 0.001 0.000 0.208 85 K C 0.561 177.119 176.600 -0.071 0.000 1.048 85 K CA 1.830 58.052 56.287 -0.107 0.000 0.928 85 K CB 0.068 32.478 32.500 -0.150 0.000 0.713 85 K HN 0.617 nan 8.250 nan 0.000 0.442 86 D N 0.803 121.147 120.400 -0.094 0.000 2.354 86 D HA -0.117 4.523 4.640 0.001 0.000 0.216 86 D C 0.717 177.010 176.300 -0.012 0.000 0.970 86 D CA 0.918 54.889 54.000 -0.049 0.000 0.905 86 D CB 0.050 40.819 40.800 -0.052 0.000 0.903 86 D HN 0.123 nan 8.370 nan 0.000 0.508 87 D N 0.018 120.422 120.400 0.006 0.000 2.368 87 D HA -0.011 4.630 4.640 0.001 0.000 0.218 87 D C 0.664 176.963 176.300 -0.002 0.000 1.112 87 D CA 0.169 54.170 54.000 0.001 0.000 0.834 87 D CB 0.239 41.034 40.800 -0.009 0.000 0.953 87 D HN 0.429 nan 8.370 nan 0.000 0.505 88 Q N 0.442 120.240 119.800 -0.003 0.000 2.241 88 Q HA 0.141 4.481 4.340 0.001 0.000 0.296 88 Q C 0.104 176.100 176.000 -0.007 0.000 0.889 88 Q CA -0.491 55.310 55.803 -0.004 0.000 1.089 88 Q CB 0.186 28.924 28.738 -0.001 0.000 1.195 88 Q HN -0.011 nan 8.270 nan 0.000 0.451 89 L N 2.999 124.218 121.223 -0.007 0.000 2.382 89 L HA 0.285 4.625 4.340 0.001 0.000 0.259 89 L C -0.489 176.376 176.870 -0.008 0.000 1.291 89 L CA -0.012 54.824 54.840 -0.007 0.000 1.176 89 L CB -0.410 41.647 42.059 -0.003 0.000 1.373 89 L HN 0.349 nan 8.230 nan 0.000 0.426 90 I N -2.042 118.521 120.570 -0.011 0.000 3.002 90 I HA 0.356 4.526 4.170 0.001 0.000 0.310 90 I C 0.677 176.782 176.117 -0.020 0.000 1.087 90 I CA -0.975 60.314 61.300 -0.017 0.000 1.017 90 I CB 1.502 39.494 38.000 -0.015 0.000 1.226 90 I HN -0.002 nan 8.210 nan 0.000 0.443 91 c N 1.357 119.940 118.600 -0.028 0.000 2.481 91 c HA 0.022 4.592 4.570 0.001 0.000 0.275 91 c C 2.374 176.453 174.090 -0.019 0.000 1.419 91 c CA 0.183 56.496 56.329 -0.027 0.000 1.773 91 c CB -0.354 42.131 42.510 -0.041 0.000 1.862 91 c HN 0.712 nan 8.230 nan 0.000 0.530 92 V N 1.740 121.643 119.914 -0.019 0.000 3.461 92 V HA 0.046 4.166 4.120 0.001 0.000 0.267 92 V C 0.547 176.634 176.094 -0.011 0.000 1.186 92 V CA 1.148 63.440 62.300 -0.015 0.000 1.154 92 V CB -0.475 31.338 31.823 -0.016 0.000 0.802 92 V HN 0.552 nan 8.190 nan 0.000 0.474 93 N N 1.675 120.368 118.700 -0.011 0.000 2.699 93 N HA 0.124 4.864 4.740 0.001 0.000 0.232 93 N C -0.011 175.494 175.510 -0.009 0.000 1.027 93 N CA -0.107 52.937 53.050 -0.009 0.000 0.920 93 N CB 0.124 38.605 38.487 -0.009 0.000 1.148 93 N HN 0.158 nan 8.380 nan 0.000 0.509 94 E N 1.925 122.121 120.200 -0.008 0.000 2.297 94 E HA -0.325 4.025 4.350 0.001 0.000 0.228 94 E C -0.170 176.427 176.600 -0.005 0.000 1.213 94 E CA 0.531 56.927 56.400 -0.007 0.000 0.712 94 E CB -1.649 28.046 29.700 -0.008 0.000 1.202 94 E HN 0.852 nan 8.360 nan 0.000 0.376 95 N N -0.777 117.921 118.700 -0.003 0.000 2.693 95 N HA -0.289 4.452 4.740 0.001 0.000 0.249 95 N C 0.730 176.240 175.510 0.000 0.000 1.119 95 N CA 2.448 55.499 53.050 0.002 0.000 0.717 95 N CB -1.041 37.452 38.487 0.010 0.000 1.071 95 N HN 0.868 nan 8.380 nan 0.000 0.555 96 G N -2.055 106.742 108.800 -0.005 0.000 2.153 96 G HA2 -0.046 3.915 3.960 0.001 0.000 0.252 96 G HA3 -0.046 3.915 3.960 0.001 0.000 0.252 96 G C 1.488 176.385 174.900 -0.004 0.000 0.994 96 G CA 0.973 46.069 45.100 -0.007 0.000 0.698 96 G HN 1.737 nan 8.290 nan 0.000 0.521 97 G N -2.396 106.401 108.800 -0.004 0.000 2.162 97 G HA2 -0.191 3.769 3.960 0.001 0.000 0.260 97 G HA3 -0.191 3.769 3.960 0.001 0.000 0.260 97 G C 0.675 175.573 174.900 -0.004 0.000 0.976 97 G CA 0.755 45.852 45.100 -0.005 0.000 0.655 97 G HN 1.587 nan 8.290 nan 0.000 0.533 98 c N 0.295 118.894 118.600 -0.001 0.000 2.536 98 c HA 0.502 5.072 4.570 0.001 0.000 0.396 98 c C 1.894 175.976 174.090 -0.014 0.000 1.279 98 c CA 0.245 56.573 56.329 -0.002 0.000 2.148 98 c CB 1.338 43.856 42.510 0.015 0.000 2.584 98 c HN 0.614 nan 8.230 nan 0.000 0.579 99 E N 0.579 120.758 120.200 -0.034 0.000 2.107 99 E HA -0.134 4.216 4.350 0.001 0.000 0.191 99 E C 1.343 177.887 176.600 -0.094 0.000 0.982 99 E CA 1.409 57.773 56.400 -0.060 0.000 0.809 99 E CB 0.268 29.927 29.700 -0.068 0.000 0.756 99 E HN 0.788 nan 8.360 nan 0.000 0.459 100 Q N -1.450 118.280 119.800 -0.116 0.000 2.243 100 Q HA 0.150 4.491 4.340 0.001 0.000 0.167 100 Q C -0.272 175.758 176.000 0.050 0.000 0.619 100 Q CA -0.289 55.405 55.803 -0.182 0.000 0.745 100 Q CB 0.512 28.942 28.738 -0.512 0.000 1.071 100 Q HN 0.061 nan 8.270 nan 0.000 0.502 101 Y N -0.049 120.230 120.300 -0.035 0.000 2.457 101 Y HA 0.511 5.062 4.550 0.001 0.000 0.333 101 Y C -0.313 175.569 175.900 -0.030 0.000 1.119 101 Y CA -2.205 55.879 58.100 -0.026 0.000 1.143 101 Y CB 1.584 40.036 38.460 -0.015 0.000 1.230 101 Y HN 0.289 nan 8.280 nan 0.000 0.469 102 c N 1.158 119.824 118.600 0.111 0.000 2.609 102 c HA 0.829 5.399 4.570 0.001 0.000 0.313 102 c C -0.779 173.283 174.090 -0.046 0.000 1.175 102 c CA -0.280 56.061 56.329 0.020 0.000 1.434 102 c CB 0.706 43.219 42.510 0.004 0.000 2.005 102 c HN 0.795 nan 8.230 nan 0.000 0.471 103 S N 4.130 119.763 115.700 -0.113 0.000 2.647 103 S HA 0.439 4.910 4.470 0.001 0.000 0.300 103 S C -1.124 173.232 174.600 -0.407 0.000 1.129 103 S CA -0.450 57.602 58.200 -0.246 0.000 1.029 103 S CB 0.903 63.949 63.200 -0.257 0.000 1.007 103 S HN 0.827 nan 8.310 nan 0.000 0.484 104 D N 2.075 122.287 120.400 -0.312 0.000 2.329 104 D HA 0.320 4.960 4.640 0.001 0.000 0.246 104 D C -0.404 175.695 176.300 -0.336 0.000 1.111 104 D CA 0.023 53.877 54.000 -0.243 0.000 0.941 104 D CB 0.623 41.360 40.800 -0.106 0.000 1.169 104 D HN 0.467 nan 8.370 nan 0.000 0.441 105 H N -0.376 118.694 119.070 0.000 0.000 2.717 105 H HA 0.195 4.751 4.556 0.001 0.000 0.366 105 H C -0.238 175.090 175.328 -0.001 0.000 1.132 105 H CA -0.543 55.505 56.048 -0.000 0.000 1.180 105 H CB 1.686 31.449 29.762 0.002 0.000 1.678 105 H HN 0.215 nan 8.280 nan 0.000 0.537 106 T N -0.587 114.046 114.554 0.132 0.000 2.765 106 T HA 0.270 4.620 4.350 0.001 0.000 0.284 106 T C 1.316 176.046 174.700 0.050 0.000 0.946 106 T CA 0.312 62.451 62.100 0.065 0.000 1.185 106 T CB -0.126 68.769 68.868 0.046 0.000 0.887 106 T HN 0.869 nan 8.240 nan 0.000 0.532 107 G N 2.140 110.963 108.800 0.039 0.000 2.166 107 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 107 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 107 G C 0.220 175.137 174.900 0.029 0.000 0.986 107 G CA 0.389 45.504 45.100 0.026 0.000 0.683 107 G HN 1.216 nan 8.290 nan 0.000 0.527 108 T N -1.229 113.355 114.554 0.050 0.000 2.883 108 T HA 0.533 4.883 4.350 0.001 0.000 0.301 108 T C 0.054 174.800 174.700 0.077 0.000 1.158 108 T CA -0.112 62.017 62.100 0.048 0.000 1.007 108 T CB 1.327 70.210 68.868 0.025 0.000 1.186 108 T HN 0.484 nan 8.240 nan 0.000 0.499 109 K N 1.792 122.230 120.400 0.064 0.000 2.518 109 K HA 0.103 4.423 4.320 0.001 0.000 0.276 109 K C 0.482 177.153 176.600 0.118 0.000 0.974 109 K CA -0.219 56.108 56.287 0.068 0.000 0.986 109 K CB 0.394 32.923 32.500 0.049 0.000 0.901 109 K HN 0.589 nan 8.250 nan 0.000 0.497 110 R N 1.278 121.817 120.500 0.064 0.000 2.738 110 R HA 0.130 4.470 4.340 0.001 0.000 0.268 110 R C -0.767 175.580 176.300 0.078 0.000 1.062 110 R CA -0.257 55.857 56.100 0.023 0.000 1.158 110 R CB 0.579 30.860 30.300 -0.031 0.000 1.046 110 R HN 0.528 nan 8.270 nan 0.000 0.493 111 S N 0.276 116.011 115.700 0.058 0.000 2.482 111 S HA 0.513 4.983 4.470 0.001 0.000 0.303 111 S C -0.355 174.271 174.600 0.044 0.000 1.091 111 S CA -1.077 57.181 58.200 0.098 0.000 1.057 111 S CB 0.954 64.284 63.200 0.216 0.000 1.031 111 S HN 0.650 nan 8.310 nan 0.000 0.485 112 c N 2.978 121.606 118.600 0.047 0.000 2.466 112 c HA 0.728 5.298 4.570 0.001 0.000 0.379 112 c C 0.922 175.047 174.090 0.058 0.000 1.251 112 c CA -0.599 55.756 56.329 0.044 0.000 2.263 112 c CB -0.073 42.453 42.510 0.026 0.000 2.511 112 c HN 0.924 nan 8.230 nan 0.000 0.573 113 R N 0.612 121.156 120.500 0.074 0.000 2.831 113 R HA 0.764 5.105 4.340 0.001 0.000 0.266 113 R C -1.435 174.865 176.300 0.000 0.000 1.051 113 R CA -0.491 55.658 56.100 0.083 0.000 0.943 113 R CB 1.547 31.943 30.300 0.160 0.000 1.228 113 R HN 0.715 nan 8.270 nan 0.000 0.467 114 c N -0.673 117.905 118.600 -0.036 0.000 3.154 114 c HA 0.416 4.986 4.570 0.001 0.000 0.312 114 c C -0.368 173.604 174.090 -0.197 0.000 1.349 114 c CA -0.807 55.398 56.329 -0.207 0.000 1.518 114 c CB 1.478 43.948 42.510 -0.066 0.000 1.934 114 c HN 0.837 nan 8.230 nan 0.000 0.462 115 H N 0.562 119.401 119.070 -0.384 0.000 2.547 115 H HA 0.264 4.820 4.556 0.001 0.000 0.362 115 H C 0.298 175.711 175.328 0.142 0.000 1.181 115 H CA 0.244 56.213 56.048 -0.131 0.000 1.376 115 H CB 0.629 30.247 29.762 -0.241 0.000 1.488 115 H HN 0.717 nan 8.280 nan 0.000 0.583 116 E N 1.994 122.073 120.200 -0.201 0.000 2.652 116 E HA -0.021 4.329 4.350 0.001 0.000 0.255 116 E C 0.559 177.284 176.600 0.209 0.000 0.952 116 E CA 1.212 57.605 56.400 -0.011 0.000 0.947 116 E CB -0.309 29.330 29.700 -0.102 0.000 0.912 116 E HN 0.975 nan 8.360 nan 0.000 0.489 117 G N 3.260 112.124 108.800 0.108 0.000 2.179 117 G HA2 -0.264 3.697 3.960 0.001 0.000 0.220 117 G HA3 -0.264 3.697 3.960 0.001 0.000 0.220 117 G C -0.685 174.093 174.900 -0.202 0.000 0.990 117 G CA 0.139 45.218 45.100 -0.035 0.000 0.646 117 G HN 0.524 nan 8.290 nan 0.000 0.517 118 Y N 0.621 120.931 120.300 0.017 0.000 2.545 118 Y HA 0.665 5.215 4.550 0.000 0.000 0.348 118 Y C 0.370 176.262 175.900 -0.014 0.000 1.002 118 Y CA -0.299 57.798 58.100 -0.004 0.000 1.039 118 Y CB 2.444 40.896 38.460 -0.013 0.000 1.271 118 Y HN 0.517 nan 8.280 nan 0.000 0.467 119 S N 1.522 117.311 115.700 0.147 0.000 2.548 119 S HA 0.619 5.089 4.470 0.001 0.000 0.286 119 S C -1.487 173.154 174.600 0.067 0.000 1.098 119 S CA -0.872 57.377 58.200 0.080 0.000 0.930 119 S CB 1.709 64.935 63.200 0.043 0.000 1.070 119 S HN 0.609 nan 8.310 nan 0.000 0.480 120 L N 2.603 123.852 121.223 0.043 0.000 2.455 120 L HA 0.412 4.753 4.340 0.001 0.000 0.272 120 L C -0.237 176.648 176.870 0.025 0.000 1.174 120 L CA -0.150 54.707 54.840 0.029 0.000 0.869 120 L CB 0.239 42.313 42.059 0.025 0.000 1.130 120 L HN 0.811 nan 8.230 nan 0.000 0.474 121 L N 4.160 125.396 121.223 0.021 0.000 2.479 121 L HA 0.390 4.730 4.340 0.001 0.000 0.249 121 L C 1.512 178.391 176.870 0.014 0.000 1.178 121 L CA 1.095 55.946 54.840 0.017 0.000 0.811 121 L CB 0.944 43.013 42.059 0.016 0.000 1.187 121 L HN 0.811 nan 8.230 nan 0.000 0.480 122 A N 0.369 123.196 122.820 0.011 0.000 1.948 122 A HA -0.222 4.098 4.320 0.001 0.000 0.220 122 A C 1.472 179.062 177.584 0.009 0.000 1.177 122 A CA 1.803 53.846 52.037 0.009 0.000 0.636 122 A CB -1.066 17.938 19.000 0.007 0.000 0.815 122 A HN 0.922 nan 8.150 nan 0.000 0.449 123 D N -1.744 118.661 120.400 0.008 0.000 2.392 123 D HA 0.209 4.849 4.640 0.001 0.000 0.228 123 D C 1.253 177.558 176.300 0.009 0.000 1.003 123 D CA 1.056 55.060 54.000 0.007 0.000 0.917 123 D CB -0.894 39.909 40.800 0.005 0.000 0.890 123 D HN 0.877 nan 8.370 nan 0.000 0.532 124 G N -0.411 108.397 108.800 0.012 0.000 2.189 124 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 124 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 124 G C 0.982 175.890 174.900 0.014 0.000 0.975 124 G CA 1.296 46.406 45.100 0.016 0.000 0.644 124 G HN 0.900 nan 8.290 nan 0.000 0.537 125 V N -3.734 116.184 119.914 0.007 0.000 3.137 125 V HA 0.502 4.622 4.120 0.001 0.000 0.236 125 V C 1.334 177.422 176.094 -0.010 0.000 1.260 125 V CA 1.188 63.489 62.300 0.001 0.000 1.244 125 V CB 0.053 31.875 31.823 -0.001 0.000 1.016 125 V HN 0.436 nan 8.190 nan 0.000 0.477 126 S N 0.627 116.322 115.700 -0.007 0.000 2.592 126 S HA 0.525 4.995 4.470 0.001 0.000 0.271 126 S C -0.141 174.456 174.600 -0.005 0.000 1.326 126 S CA -0.121 58.072 58.200 -0.011 0.000 1.024 126 S CB 1.078 64.278 63.200 -0.000 0.000 0.921 126 S HN 0.671 nan 8.310 nan 0.000 0.527 127 c N 1.332 119.928 118.600 -0.008 0.000 2.561 127 c HA 0.832 5.403 4.570 0.001 0.000 0.319 127 c C 0.604 174.767 174.090 0.122 0.000 1.198 127 c CA -0.652 55.699 56.329 0.037 0.000 1.665 127 c CB 1.518 43.996 42.510 -0.053 0.000 2.258 127 c HN 0.831 nan 8.230 nan 0.000 0.493 128 T N 2.640 117.297 114.554 0.171 0.000 2.876 128 T HA 0.564 4.915 4.350 0.001 0.000 0.289 128 T C -2.872 171.894 174.700 0.110 0.000 1.014 128 T CA -1.045 61.134 62.100 0.132 0.000 0.986 128 T CB 1.549 70.448 68.868 0.053 0.000 1.021 128 T HN 0.404 nan 8.240 nan 0.000 0.458 129 P HA 0.206 nan 4.420 nan 0.000 0.271 129 P C 0.545 177.732 177.300 -0.187 0.000 1.216 129 P CA -0.180 62.709 63.100 -0.352 0.000 0.771 129 P CB 0.529 32.008 31.700 -0.368 0.000 0.864 130 T N -1.477 112.961 114.554 -0.193 0.000 3.054 130 T HA 0.267 4.618 4.350 0.001 0.000 0.255 130 T C 0.596 175.223 174.700 -0.122 0.000 1.035 130 T CA -0.064 61.971 62.100 -0.110 0.000 0.941 130 T CB -0.489 68.341 68.868 -0.064 0.000 1.026 130 T HN 0.260 nan 8.240 nan 0.000 0.533 131 V N -1.979 117.830 119.914 -0.174 0.000 3.158 131 V HA 0.598 4.719 4.120 0.001 0.000 0.315 131 V C 0.983 176.962 176.094 -0.190 0.000 1.148 131 V CA -1.089 61.123 62.300 -0.147 0.000 1.042 131 V CB 1.943 33.697 31.823 -0.116 0.000 1.101 131 V HN 0.037 nan 8.190 nan 0.000 0.448 132 E N -0.153 119.931 120.200 -0.194 0.000 2.028 132 E HA -0.042 4.309 4.350 0.001 0.000 0.191 132 E C -0.285 175.972 176.600 -0.571 0.000 0.988 132 E CA 1.765 57.939 56.400 -0.377 0.000 0.799 132 E CB -0.023 29.444 29.700 -0.389 0.000 0.755 132 E HN 0.747 nan 8.360 nan 0.000 0.447 133 Y N 1.055 121.318 120.300 -0.061 0.000 2.836 133 Y HA 0.226 4.776 4.550 0.000 0.000 0.359 133 Y C -2.110 173.749 175.900 -0.067 0.000 1.060 133 Y CA -2.851 55.218 58.100 -0.051 0.000 1.161 133 Y CB 0.428 38.871 38.460 -0.027 0.000 1.225 133 Y HN 0.027 nan 8.280 nan 0.000 0.621 134 P HA 0.032 nan 4.420 nan 0.000 0.268 134 P C 0.285 177.616 177.300 0.051 0.000 1.204 134 P CA -0.158 62.860 63.100 -0.137 0.000 0.768 134 P CB 0.831 32.240 31.700 -0.486 0.000 0.842 135 C N 0.967 120.337 119.300 0.117 0.000 2.665 135 C HA 0.467 4.928 4.460 0.001 0.000 0.416 135 C C 1.669 176.726 174.990 0.111 0.000 1.305 135 C CA 0.532 59.610 59.018 0.101 0.000 1.903 135 C CB -1.264 26.507 27.740 0.051 0.000 2.704 135 C HN 1.029 nan 8.230 nan 0.000 0.629 136 G N 1.960 110.789 108.800 0.048 0.000 2.155 136 G HA2 -0.178 3.782 3.960 0.001 0.000 0.257 136 G HA3 -0.178 3.782 3.960 0.001 0.000 0.257 136 G C -0.130 174.807 174.900 0.061 0.000 0.983 136 G CA 0.634 45.752 45.100 0.030 0.000 0.676 136 G HN 0.916 nan 8.290 nan 0.000 0.528 137 K N -0.240 120.213 120.400 0.088 0.000 2.259 137 K HA 0.682 5.002 4.320 0.001 0.000 0.249 137 K C -0.106 176.538 176.600 0.072 0.000 0.942 137 K CA -0.866 55.471 56.287 0.083 0.000 0.816 137 K CB 1.971 34.528 32.500 0.096 0.000 1.155 137 K HN 0.180 nan 8.250 nan 0.000 0.428 138 I N 4.386 124.991 120.570 0.057 0.000 2.371 138 I HA 0.164 4.334 4.170 0.001 0.000 0.282 138 I C -1.608 174.545 176.117 0.060 0.000 1.031 138 I CA -2.158 59.173 61.300 0.051 0.000 1.180 138 I CB 1.588 39.607 38.000 0.032 0.000 1.336 138 I HN 0.251 nan 8.210 nan 0.000 0.467 139 P HA -0.179 nan 4.420 nan 0.000 0.216 139 P C 1.635 178.976 177.300 0.067 0.000 1.150 139 P CA 1.301 64.464 63.100 0.105 0.000 0.837 139 P CB 0.038 31.864 31.700 0.211 0.000 0.786 140 I N -4.649 115.952 120.570 0.052 0.000 3.001 140 I HA -0.041 4.130 4.170 0.001 0.000 0.268 140 I C 1.569 177.701 176.117 0.026 0.000 1.267 140 I CA 1.565 62.886 61.300 0.036 0.000 1.472 140 I CB -0.906 37.110 38.000 0.026 0.000 1.089 140 I HN -0.160 nan 8.210 nan 0.000 0.468 141 L N -0.072 121.167 121.223 0.026 0.000 2.640 141 L HA 0.314 4.654 4.340 0.001 0.000 0.230 141 L C 1.079 177.960 176.870 0.019 0.000 1.123 141 L CA -0.091 54.761 54.840 0.020 0.000 0.900 141 L CB -0.226 41.843 42.059 0.018 0.000 1.146 141 L HN 0.194 nan 8.230 nan 0.000 0.484 142 E N 0.000 120.214 120.200 0.023 0.000 2.725 142 E HA 0.000 4.350 4.350 0.001 0.000 0.291 142 E CA 0.000 56.410 56.400 0.016 0.000 0.976 142 E CB 0.000 29.710 29.700 0.017 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440