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 2rkz_1_A DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPHETGGY MLEcVcLGNG KGEWTcKPI 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.616 176.600 0.027 0.000 1.382 63 E CA 0.000 56.414 56.400 0.023 0.000 0.976 63 E CB 0.000 29.710 29.700 0.017 0.000 0.812 64 E N 1.993 122.213 120.200 0.034 0.000 2.366 64 E HA 0.217 4.577 4.350 0.017 0.000 0.266 64 E C -0.564 176.071 176.600 0.059 0.000 1.015 64 E CA 0.911 57.337 56.400 0.042 0.000 0.906 64 E CB 0.608 30.333 29.700 0.042 0.000 0.979 64 E HN 0.354 nan 8.360 nan 0.000 0.443 65 T N 0.456 115.050 114.554 0.067 0.000 2.907 65 T HA 0.605 4.965 4.350 0.017 0.000 0.290 65 T C -0.362 174.412 174.700 0.124 0.000 1.066 65 T CA -0.916 61.241 62.100 0.094 0.000 1.012 65 T CB 1.152 70.066 68.868 0.076 0.000 1.184 65 T HN 0.448 nan 8.240 nan 0.000 0.522 66 c N 1.251 119.958 118.600 0.179 0.000 2.529 66 c HA 0.818 5.398 4.570 0.017 0.000 0.329 66 c C -0.788 173.472 174.090 0.284 0.000 1.194 66 c CA -0.918 55.539 56.329 0.215 0.000 1.779 66 c CB 0.614 43.256 42.510 0.220 0.000 2.322 66 c HN 0.886 nan 8.230 nan 0.000 0.500 67 F N 2.394 122.406 119.950 0.104 0.000 2.467 67 F HA 0.482 5.020 4.527 0.018 0.000 0.336 67 F C -0.329 175.539 175.800 0.112 0.000 1.123 67 F CA -0.382 57.663 58.000 0.074 0.000 0.964 67 F CB 0.772 39.776 39.000 0.006 0.000 1.136 67 F HN 0.583 nan 8.300 nan 0.000 0.447 68 D N 6.126 126.086 120.400 -0.734 0.000 2.427 68 D HA 0.137 4.787 4.640 0.017 0.000 0.226 68 D C 0.602 176.320 176.300 -0.969 0.000 1.076 68 D CA -0.278 53.395 54.000 -0.546 0.000 0.849 68 D CB 1.368 42.149 40.800 -0.030 0.000 1.052 68 D HN 0.818 nan 8.370 nan 0.000 0.515 69 K N 2.499 122.362 120.400 -0.896 0.000 2.362 69 K HA -0.145 4.185 4.320 0.017 0.000 0.200 69 K C 0.886 177.187 176.600 -0.498 0.000 1.046 69 K CA 1.085 56.978 56.287 -0.657 0.000 0.952 69 K CB -0.124 32.130 32.500 -0.411 0.000 0.753 69 K HN 0.340 nan 8.250 nan 0.000 0.466 70 Y N 1.911 122.114 120.300 -0.162 0.000 2.314 70 Y HA -0.081 4.474 4.550 0.008 0.000 0.294 70 Y C 2.781 178.653 175.900 -0.046 0.000 1.119 70 Y CA 1.310 59.363 58.100 -0.078 0.000 1.179 70 Y CB -0.165 38.251 38.460 -0.074 0.000 1.025 70 Y HN 0.317 nan 8.280 nan 0.000 0.541 71 T N -3.984 110.615 114.554 0.074 0.000 3.065 71 T HA 0.283 4.643 4.350 0.017 0.000 0.252 71 T C 1.889 176.571 174.700 -0.030 0.000 1.099 71 T CA 0.534 62.666 62.100 0.053 0.000 1.063 71 T CB -0.211 68.717 68.868 0.100 0.000 0.948 71 T HN 0.478 nan 8.240 nan 0.000 0.506 72 G N 1.423 110.149 108.800 -0.124 0.000 2.175 72 G HA2 -0.287 3.683 3.960 0.017 0.000 0.265 72 G HA3 -0.287 3.683 3.960 0.017 0.000 0.265 72 G C -0.078 174.843 174.900 0.035 0.000 0.979 72 G CA 0.335 45.417 45.100 -0.030 0.000 0.663 72 G HN 0.706 nan 8.290 nan 0.000 0.533 73 N N -0.390 118.204 118.700 -0.178 0.000 2.489 73 N HA 0.575 5.325 4.740 0.017 0.000 0.284 73 N C -0.477 174.801 175.510 -0.386 0.000 1.158 73 N CA -0.322 52.536 53.050 -0.320 0.000 0.965 73 N CB 1.007 39.127 38.487 -0.613 0.000 1.195 73 N HN 0.052 nan 8.380 nan 0.000 0.506 74 T N 1.218 115.526 114.554 -0.410 0.000 2.824 74 T HA 0.412 4.772 4.350 0.017 0.000 0.280 74 T C -1.172 173.199 174.700 -0.548 0.000 0.995 74 T CA -0.205 61.767 62.100 -0.212 0.000 1.009 74 T CB 0.344 69.196 68.868 -0.026 0.000 0.955 74 T HN 0.255 nan 8.240 nan 0.000 0.452 75 Y N 0.694 120.984 120.300 -0.018 0.000 2.602 75 Y HA 0.616 5.170 4.550 0.007 0.000 0.342 75 Y C 0.639 176.554 175.900 0.024 0.000 1.029 75 Y CA -1.384 56.701 58.100 -0.025 0.000 1.080 75 Y CB 1.483 39.917 38.460 -0.042 0.000 1.284 75 Y HN 0.375 nan 8.280 nan 0.000 0.485 76 R N 0.181 120.802 120.500 0.201 0.000 2.500 76 R HA 0.506 4.856 4.340 0.017 0.000 0.277 76 R C -1.026 175.359 176.300 0.142 0.000 1.026 76 R CA -0.861 55.319 56.100 0.134 0.000 1.058 76 R CB 1.091 31.447 30.300 0.094 0.000 1.078 76 R HN 0.398 nan 8.270 nan 0.000 0.509 77 V N 2.792 122.768 119.914 0.103 0.000 2.681 77 V HA -0.006 4.124 4.120 0.017 0.000 0.306 77 V C 1.479 177.621 176.094 0.079 0.000 1.077 77 V CA 2.187 64.538 62.300 0.085 0.000 1.224 77 V CB 0.540 32.400 31.823 0.062 0.000 0.879 77 V HN 1.144 nan 8.190 nan 0.000 0.494 78 G N 3.946 112.789 108.800 0.072 0.000 2.284 78 G HA2 -0.202 3.768 3.960 0.017 0.000 0.230 78 G HA3 -0.202 3.768 3.960 0.017 0.000 0.230 78 G C -0.002 174.943 174.900 0.076 0.000 1.021 78 G CA 0.036 45.173 45.100 0.062 0.000 0.619 78 G HN 0.684 nan 8.290 nan 0.000 0.510 79 D N 2.260 122.730 120.400 0.117 0.000 2.488 79 D HA 0.459 5.109 4.640 0.017 0.000 0.238 79 D C 1.015 177.389 176.300 0.123 0.000 1.138 79 D CA 1.478 55.572 54.000 0.156 0.000 0.873 79 D CB 1.055 42.018 40.800 0.271 0.000 1.183 79 D HN 0.639 nan 8.370 nan 0.000 0.458 80 T N -0.376 114.243 114.554 0.109 0.000 2.887 80 T HA 0.752 5.112 4.350 0.017 0.000 0.288 80 T C -0.560 174.201 174.700 0.101 0.000 1.021 80 T CA -0.915 61.194 62.100 0.016 0.000 1.000 80 T CB 1.344 70.198 68.868 -0.024 0.000 1.034 80 T HN 0.442 nan 8.240 nan 0.000 0.467 81 Y N -1.597 118.635 120.300 -0.113 0.000 2.702 81 Y HA 0.655 5.211 4.550 0.010 0.000 0.336 81 Y C -1.256 174.617 175.900 -0.045 0.000 1.203 81 Y CA -1.389 56.666 58.100 -0.075 0.000 1.072 81 Y CB 0.758 39.139 38.460 -0.131 0.000 1.327 81 Y HN 0.682 nan 8.280 nan 0.000 0.456 82 E N 2.248 122.525 120.200 0.128 0.000 2.249 82 E HA 0.406 4.767 4.350 0.017 0.000 0.280 82 E C -1.019 175.704 176.600 0.205 0.000 1.016 82 E CA -1.101 55.351 56.400 0.086 0.000 0.830 82 E CB 1.859 31.613 29.700 0.090 0.000 1.081 82 E HN 0.525 nan 8.360 nan 0.000 0.395 83 R N 3.885 124.474 120.500 0.148 0.000 2.439 83 R HA 0.312 4.662 4.340 0.017 0.000 0.310 83 R C -2.657 173.745 176.300 0.171 0.000 0.955 83 R CA -2.095 54.108 56.100 0.170 0.000 0.853 83 R CB 1.275 31.610 30.300 0.058 0.000 1.171 83 R HN 0.282 nan 8.270 nan 0.000 0.449 84 P HA 0.272 nan 4.420 nan 0.000 0.293 84 P C -1.598 175.738 177.300 0.061 0.000 1.313 84 P CA -0.336 62.838 63.100 0.123 0.000 0.787 84 P CB 1.257 33.013 31.700 0.092 0.000 0.910 85 K N 2.568 123.030 120.400 0.104 0.000 2.557 85 K HA 0.232 4.562 4.320 0.017 0.000 0.261 85 K C -0.961 175.723 176.600 0.139 0.000 0.932 85 K CA -0.464 55.789 56.287 -0.057 0.000 0.829 85 K CB 1.137 33.305 32.500 -0.553 0.000 1.358 85 K HN 0.211 nan 8.250 nan 0.000 0.430 86 D N 2.474 122.897 120.400 0.038 0.000 2.708 86 D HA -0.152 4.498 4.640 0.017 0.000 0.236 86 D C -0.681 175.632 176.300 0.020 0.000 1.146 86 D CA 1.744 55.778 54.000 0.055 0.000 0.662 86 D CB -1.339 39.527 40.800 0.110 0.000 1.059 86 D HN 0.746 nan 8.370 nan 0.000 0.428 87 S N -2.201 113.502 115.700 0.006 0.000 3.521 87 S HA -0.278 4.202 4.470 0.017 0.000 0.328 87 S C 0.505 175.038 174.600 -0.112 0.000 1.165 87 S CA 1.504 59.686 58.200 -0.031 0.000 0.941 87 S CB -0.746 62.438 63.200 -0.028 0.000 0.951 87 S HN 0.570 nan 8.310 nan 0.000 0.539 88 M N -0.208 119.306 119.600 -0.143 0.000 2.658 88 M HA 0.593 5.083 4.480 0.017 0.000 0.295 88 M C -0.450 175.811 176.300 -0.066 0.000 1.248 88 M CA -0.648 54.400 55.300 -0.419 0.000 0.843 88 M CB 1.806 33.803 32.600 -1.005 0.000 1.749 88 M HN 0.051 nan 8.290 nan 0.000 0.464 89 I N 0.876 121.494 120.570 0.079 0.000 2.353 89 I HA 0.291 4.471 4.170 0.017 0.000 0.293 89 I C -1.331 174.814 176.117 0.047 0.000 0.992 89 I CA -0.120 61.263 61.300 0.138 0.000 1.268 89 I CB 0.920 38.981 38.000 0.103 0.000 1.387 89 I HN 0.487 nan 8.210 nan 0.000 0.478 90 W N 4.247 125.526 121.300 -0.035 0.000 2.570 90 W HA 0.389 5.053 4.660 0.007 0.000 0.337 90 W C -0.443 176.005 176.519 -0.118 0.000 1.067 90 W CA -0.599 56.703 57.345 -0.071 0.000 1.229 90 W CB 0.653 30.037 29.460 -0.127 0.000 1.355 90 W HN 0.285 nan 8.180 nan 0.000 0.555 91 D N 1.992 122.438 120.400 0.077 0.000 2.313 91 D HA 0.286 4.936 4.640 0.017 0.000 0.239 91 D C -0.557 175.659 176.300 -0.141 0.000 1.142 91 D CA 0.064 54.030 54.000 -0.057 0.000 0.847 91 D CB 0.759 41.532 40.800 -0.046 0.000 1.082 91 D HN 0.137 nan 8.370 nan 0.000 0.480 92 c N 1.643 119.991 118.600 -0.420 0.000 2.435 92 c HA 0.675 5.255 4.570 0.017 0.000 0.333 92 c C 0.363 174.110 174.090 -0.571 0.000 1.202 92 c CA -0.481 55.486 56.329 -0.603 0.000 1.830 92 c CB 1.731 43.564 42.510 -1.128 0.000 2.326 92 c HN 0.499 nan 8.230 nan 0.000 0.507 93 T N 1.029 115.390 114.554 -0.321 0.000 2.879 93 T HA 0.249 4.609 4.350 0.017 0.000 0.290 93 T C -0.513 174.153 174.700 -0.056 0.000 0.993 93 T CA -0.252 61.755 62.100 -0.155 0.000 0.975 93 T CB 1.049 69.870 68.868 -0.078 0.000 0.981 93 T HN 0.849 nan 8.240 nan 0.000 0.439 94 c N 6.109 124.730 118.600 0.034 0.000 2.540 94 c HA 0.317 4.897 4.570 0.017 0.000 0.377 94 c C 1.627 175.755 174.090 0.064 0.000 1.274 94 c CA -0.549 55.834 56.329 0.091 0.000 1.718 94 c CB -2.057 40.553 42.510 0.166 0.000 2.391 94 c HN 0.800 nan 8.230 nan 0.000 0.565 95 I N 4.750 125.351 120.570 0.052 0.000 2.512 95 I HA 0.231 4.411 4.170 0.017 0.000 0.247 95 I C 2.122 178.267 176.117 0.048 0.000 1.094 95 I CA 2.014 63.338 61.300 0.039 0.000 1.427 95 I CB -1.778 36.238 38.000 0.027 0.000 1.149 95 I HN 1.023 nan 8.210 nan 0.000 0.438 96 G N 1.035 109.869 108.800 0.057 0.000 4.269 96 G HA2 -0.267 3.703 3.960 0.017 0.000 0.290 96 G HA3 -0.267 3.703 3.960 0.017 0.000 0.290 96 G C 0.875 175.801 174.900 0.043 0.000 1.570 96 G CA 1.003 46.136 45.100 0.056 0.000 1.072 96 G HN 1.281 nan 8.290 nan 0.000 0.681 97 A N -0.026 122.815 122.820 0.036 0.000 2.872 97 A HA 0.394 4.724 4.320 0.017 0.000 0.273 97 A C 2.184 179.784 177.584 0.027 0.000 1.442 97 A CA 1.552 53.606 52.037 0.029 0.000 0.801 97 A CB -1.666 17.349 19.000 0.026 0.000 1.031 97 A HN 3.188 nan 8.150 nan 0.000 0.582 98 G N -1.985 106.832 108.800 0.029 0.000 2.148 98 G HA2 -0.284 3.686 3.960 0.017 0.000 0.254 98 G HA3 -0.284 3.686 3.960 0.017 0.000 0.254 98 G C 0.437 175.354 174.900 0.028 0.000 0.981 98 G CA 0.989 46.105 45.100 0.026 0.000 0.670 98 G HN 1.492 nan 8.290 nan 0.000 0.528 99 R N -1.098 119.423 120.500 0.035 0.000 2.508 99 R HA 0.349 4.699 4.340 0.017 0.000 0.420 99 R C 1.437 177.767 176.300 0.051 0.000 0.866 99 R CA 0.287 56.410 56.100 0.037 0.000 1.103 99 R CB 0.407 30.725 30.300 0.032 0.000 1.657 99 R HN 1.283 nan 8.270 nan 0.000 0.562 100 G N 2.531 111.367 108.800 0.060 0.000 2.296 100 G HA2 -0.376 3.594 3.960 0.017 0.000 0.282 100 G HA3 -0.376 3.594 3.960 0.017 0.000 0.282 100 G C 0.180 175.128 174.900 0.080 0.000 1.014 100 G CA 0.659 45.808 45.100 0.082 0.000 0.812 100 G HN 0.337 nan 8.290 nan 0.000 0.508 101 R N -0.399 120.137 120.500 0.060 0.000 2.538 101 R HA 0.349 4.700 4.340 0.017 0.000 0.282 101 R C 0.296 176.627 176.300 0.051 0.000 1.009 101 R CA 0.144 56.273 56.100 0.048 0.000 1.063 101 R CB 0.044 30.365 30.300 0.035 0.000 0.945 101 R HN 0.347 nan 8.270 nan 0.000 0.414 102 I N 2.321 122.916 120.570 0.041 0.000 2.441 102 I HA 0.151 4.331 4.170 0.017 0.000 0.295 102 I C -0.008 176.103 176.117 -0.011 0.000 0.994 102 I CA -0.411 60.904 61.300 0.025 0.000 1.144 102 I CB 2.053 40.079 38.000 0.043 0.000 1.314 102 I HN 0.487 nan 8.210 nan 0.000 0.445 103 S N 5.004 120.685 115.700 -0.031 0.000 2.454 103 S HA 0.641 5.121 4.470 0.017 0.000 0.306 103 S C -0.917 173.645 174.600 -0.064 0.000 1.100 103 S CA -0.357 57.824 58.200 -0.033 0.000 1.087 103 S CB 0.644 63.835 63.200 -0.015 0.000 1.019 103 S HN 0.689 nan 8.310 nan 0.000 0.480 104 c N 2.640 121.224 118.600 -0.027 0.000 2.712 104 c HA 0.894 5.474 4.570 0.017 0.000 0.308 104 c C 0.042 174.285 174.090 0.255 0.000 1.201 104 c CA -0.638 55.714 56.329 0.038 0.000 1.554 104 c CB 1.403 43.881 42.510 -0.052 0.000 2.117 104 c HN 0.867 nan 8.230 nan 0.000 0.480 105 T N 1.145 115.878 114.554 0.298 0.000 2.952 105 T HA 0.545 4.905 4.350 0.017 0.000 0.305 105 T C 0.197 174.901 174.700 0.007 0.000 1.064 105 T CA -0.477 61.748 62.100 0.209 0.000 1.008 105 T CB 0.767 69.679 68.868 0.073 0.000 1.078 105 T HN 0.673 nan 8.240 nan 0.000 0.459 106 I N 1.978 122.369 120.570 -0.299 0.000 3.928 106 I HA 0.484 4.665 4.170 0.017 0.000 0.335 106 I C 1.945 177.968 176.117 -0.156 0.000 1.325 106 I CA -0.218 60.856 61.300 -0.377 0.000 1.107 106 I CB -0.021 37.540 38.000 -0.732 0.000 1.014 106 I HN 0.531 nan 8.210 nan 0.000 0.400 107 A N 1.877 124.644 122.820 -0.088 0.000 2.125 107 A HA -0.095 4.236 4.320 0.017 0.000 0.219 107 A C 1.399 178.965 177.584 -0.029 0.000 1.156 107 A CA 1.420 53.432 52.037 -0.041 0.000 0.671 107 A CB -0.984 18.007 19.000 -0.015 0.000 0.794 107 A HN 0.673 nan 8.150 nan 0.000 0.459 108 N N -0.868 117.810 118.700 -0.037 0.000 2.273 108 N HA 0.219 4.969 4.740 0.017 0.000 0.231 108 N C -0.036 175.453 175.510 -0.036 0.000 1.134 108 N CA -0.095 52.940 53.050 -0.025 0.000 0.856 108 N CB 0.510 38.985 38.487 -0.020 0.000 1.068 108 N HN 0.345 nan 8.380 nan 0.000 0.510 109 R N -0.602 119.862 120.500 -0.060 0.000 2.855 109 R HA 0.623 4.973 4.340 0.017 0.000 0.266 109 R C -1.250 174.997 176.300 -0.089 0.000 1.034 109 R CA -0.726 55.303 56.100 -0.118 0.000 0.944 109 R CB 1.535 31.686 30.300 -0.249 0.000 1.219 109 R HN 0.028 nan 8.270 nan 0.000 0.474 110 c N 0.072 118.602 118.600 -0.117 0.000 2.667 110 c HA 0.549 5.130 4.570 0.017 0.000 0.323 110 c C -0.904 173.051 174.090 -0.226 0.000 1.214 110 c CA -0.807 55.526 56.329 0.006 0.000 1.721 110 c CB 1.191 43.837 42.510 0.225 0.000 2.275 110 c HN 0.783 nan 8.230 nan 0.000 0.491 111 H N 0.657 119.802 119.070 0.125 0.000 3.013 111 H HA 0.577 5.141 4.556 0.013 0.000 0.326 111 H C -0.845 174.522 175.328 0.066 0.000 0.973 111 H CA 0.061 56.135 56.048 0.042 0.000 1.369 111 H CB 1.261 30.997 29.762 -0.043 0.000 1.598 111 H HN 0.673 nan 8.280 nan 0.000 0.518 112 E N 1.648 121.909 120.200 0.103 0.000 2.321 112 E HA 0.466 4.826 4.350 0.017 0.000 0.281 112 E C 0.286 176.861 176.600 -0.042 0.000 0.910 112 E CA -0.028 56.363 56.400 -0.015 0.000 0.770 112 E CB 1.273 30.772 29.700 -0.335 0.000 1.225 112 E HN 0.759 nan 8.360 nan 0.000 0.417 113 G N 2.727 111.499 108.800 -0.047 0.000 2.221 113 G HA2 -0.027 3.943 3.960 0.017 0.000 0.265 113 G HA3 -0.027 3.943 3.960 0.017 0.000 0.265 113 G C 0.996 175.854 174.900 -0.069 0.000 1.041 113 G CA 0.866 45.930 45.100 -0.060 0.000 0.807 113 G HN 1.818 nan 8.290 nan 0.000 0.502 114 G N -2.139 106.630 108.800 -0.052 0.000 2.155 114 G HA2 -0.196 3.774 3.960 0.017 0.000 0.257 114 G HA3 -0.196 3.774 3.960 0.017 0.000 0.257 114 G C 0.164 174.990 174.900 -0.123 0.000 0.983 114 G CA 1.217 46.277 45.100 -0.067 0.000 0.676 114 G HN 1.259 nan 8.290 nan 0.000 0.528 115 Q N -0.208 119.477 119.800 -0.193 0.000 2.377 115 Q HA 0.624 4.974 4.340 0.017 0.000 0.271 115 Q C -0.621 175.097 176.000 -0.471 0.000 1.077 115 Q CA -0.428 55.121 55.803 -0.423 0.000 0.820 115 Q CB 2.035 30.314 28.738 -0.765 0.000 1.347 115 Q HN 0.281 nan 8.270 nan 0.000 0.444 116 S N 1.866 117.267 115.700 -0.498 0.000 2.429 116 S HA 0.609 5.089 4.470 0.017 0.000 0.302 116 S C -1.318 172.869 174.600 -0.688 0.000 1.115 116 S CA -0.274 57.603 58.200 -0.537 0.000 1.095 116 S CB 0.142 63.202 63.200 -0.233 0.000 0.987 116 S HN 0.365 nan 8.310 nan 0.000 0.474 117 Y N 2.758 122.794 120.300 -0.440 0.000 2.446 117 Y HA 0.478 5.044 4.550 0.026 0.000 0.338 117 Y C 0.580 176.354 175.900 -0.210 0.000 1.055 117 Y CA -0.976 56.937 58.100 -0.311 0.000 1.101 117 Y CB 1.339 39.601 38.460 -0.329 0.000 1.221 117 Y HN 0.473 nan 8.280 nan 0.000 0.460 118 K N 2.319 122.744 120.400 0.042 0.000 2.118 118 K HA 0.413 4.743 4.320 0.017 0.000 0.264 118 K C -0.487 176.161 176.600 0.079 0.000 1.000 118 K CA -0.669 55.633 56.287 0.026 0.000 0.929 118 K CB 1.111 33.619 32.500 0.013 0.000 1.021 118 K HN 0.550 nan 8.250 nan 0.000 0.463 119 I N 2.060 122.660 120.570 0.050 0.000 2.906 119 I HA -0.235 3.945 4.170 0.017 0.000 0.301 119 I C 1.343 177.499 176.117 0.064 0.000 1.221 119 I CA 1.395 62.730 61.300 0.058 0.000 1.435 119 I CB -0.268 37.751 38.000 0.031 0.000 1.345 119 I HN 1.106 nan 8.210 nan 0.000 0.558 120 G N 4.240 113.084 108.800 0.074 0.000 2.232 120 G HA2 -0.205 3.765 3.960 0.017 0.000 0.226 120 G HA3 -0.205 3.765 3.960 0.017 0.000 0.226 120 G C 0.026 174.986 174.900 0.099 0.000 0.996 120 G CA -0.407 44.732 45.100 0.065 0.000 0.626 120 G HN 0.580 nan 8.290 nan 0.000 0.509 121 D N 1.743 122.240 120.400 0.162 0.000 2.399 121 D HA 0.518 5.168 4.640 0.017 0.000 0.241 121 D C 0.966 177.440 176.300 0.289 0.000 1.133 121 D CA 1.434 55.582 54.000 0.247 0.000 0.890 121 D CB 1.270 42.276 40.800 0.342 0.000 1.201 121 D HN 0.608 nan 8.370 nan 0.000 0.432 122 T N -1.191 113.533 114.554 0.283 0.000 2.906 122 T HA 0.793 5.153 4.350 0.017 0.000 0.295 122 T C -1.118 173.793 174.700 0.352 0.000 1.061 122 T CA -1.071 61.124 62.100 0.159 0.000 1.000 122 T CB 1.302 70.180 68.868 0.016 0.000 1.103 122 T HN 0.611 nan 8.240 nan 0.000 0.486 123 W N -0.076 121.186 121.300 -0.063 0.000 3.066 123 W HA 0.810 5.485 4.660 0.026 0.000 0.330 123 W C -1.664 174.830 176.519 -0.041 0.000 1.253 123 W CA -1.322 56.001 57.345 -0.038 0.000 1.187 123 W CB 1.221 30.665 29.460 -0.026 0.000 1.434 123 W HN 0.801 nan 8.180 nan 0.000 0.572 124 R N 1.772 122.352 120.500 0.134 0.000 2.686 124 R HA 0.762 5.112 4.340 0.017 0.000 0.283 124 R C -0.888 175.464 176.300 0.087 0.000 0.978 124 R CA -1.304 54.808 56.100 0.021 0.000 0.897 124 R CB 2.644 32.959 30.300 0.025 0.000 1.192 124 R HN 0.764 nan 8.270 nan 0.000 0.457 125 R N 0.668 121.192 120.500 0.040 0.000 2.664 125 R HA 0.464 4.814 4.340 0.017 0.000 0.266 125 R C -3.202 173.108 176.300 0.018 0.000 1.046 125 R CA -2.076 54.055 56.100 0.052 0.000 0.885 125 R CB 1.521 31.874 30.300 0.089 0.000 1.254 125 R HN 0.277 nan 8.270 nan 0.000 0.465 126 P HA 0.010 nan 4.420 nan 0.000 0.275 126 P C -0.806 176.460 177.300 -0.057 0.000 1.228 126 P CA -0.096 62.996 63.100 -0.015 0.000 0.786 126 P CB 0.403 32.095 31.700 -0.014 0.000 0.927 127 H N 3.318 122.228 119.070 -0.266 0.000 3.034 127 H HA -0.030 4.537 4.556 0.018 0.000 0.324 127 H C 1.110 176.289 175.328 -0.248 0.000 1.015 127 H CA 0.698 56.537 56.048 -0.348 0.000 1.429 127 H CB 0.690 29.937 29.762 -0.858 0.000 1.429 127 H HN 0.423 nan 8.280 nan 0.000 0.585 128 E N 2.878 122.884 120.200 -0.324 0.000 2.268 128 E HA -0.077 4.283 4.350 0.017 0.000 0.195 128 E C 1.243 177.827 176.600 -0.026 0.000 0.995 128 E CA 0.948 57.263 56.400 -0.142 0.000 0.836 128 E CB 0.309 29.918 29.700 -0.152 0.000 0.763 128 E HN 0.630 nan 8.360 nan 0.000 0.491 129 T N -0.841 113.784 114.554 0.118 0.000 3.045 129 T HA 0.081 4.441 4.350 0.017 0.000 0.239 129 T C 1.734 176.489 174.700 0.092 0.000 1.008 129 T CA 0.765 62.947 62.100 0.136 0.000 1.143 129 T CB 0.126 69.099 68.868 0.175 0.000 0.894 129 T HN 0.274 nan 8.240 nan 0.000 0.451 130 G N 0.237 109.064 108.800 0.046 0.000 2.430 130 G HA2 0.321 4.291 3.960 0.017 0.000 0.216 130 G HA3 0.321 4.291 3.960 0.017 0.000 0.216 130 G C 1.300 176.126 174.900 -0.124 0.000 1.146 130 G CA 0.802 45.788 45.100 -0.190 0.000 0.793 130 G HN 0.797 nan 8.290 nan 0.000 0.537 131 G N -1.266 107.420 108.800 -0.189 0.000 2.179 131 G HA2 -0.273 3.697 3.960 0.017 0.000 0.260 131 G HA3 -0.273 3.697 3.960 0.017 0.000 0.260 131 G C 0.350 175.237 174.900 -0.021 0.000 0.977 131 G CA 0.643 45.704 45.100 -0.065 0.000 0.641 131 G HN 1.085 nan 8.290 nan 0.000 0.533 132 Y N -1.404 118.921 120.300 0.041 0.000 2.354 132 Y HA 0.835 5.395 4.550 0.018 0.000 0.322 132 Y C 0.547 176.474 175.900 0.046 0.000 1.253 132 Y CA -2.093 56.020 58.100 0.021 0.000 1.272 132 Y CB 0.637 39.086 38.460 -0.017 0.000 1.255 132 Y HN 0.128 nan 8.280 nan 0.000 0.500 133 M N 2.707 122.448 119.600 0.235 0.000 2.217 133 M HA 0.393 4.883 4.480 0.017 0.000 0.354 133 M C -1.619 174.778 176.300 0.161 0.000 1.225 133 M CA -0.277 55.103 55.300 0.133 0.000 1.137 133 M CB 0.057 32.707 32.600 0.084 0.000 1.576 133 M HN 0.706 nan 8.290 nan 0.000 0.461 134 L N 3.352 124.626 121.223 0.085 0.000 2.331 134 L HA 0.565 4.915 4.340 0.017 0.000 0.275 134 L C -0.290 176.554 176.870 -0.044 0.000 1.022 134 L CA -0.662 54.206 54.840 0.048 0.000 0.812 134 L CB 1.726 43.802 42.059 0.028 0.000 1.257 134 L HN 0.633 nan 8.230 nan 0.000 0.435 135 E N 1.273 121.424 120.200 -0.082 0.000 2.133 135 E HA 0.430 4.790 4.350 0.017 0.000 0.274 135 E C -1.548 174.864 176.600 -0.313 0.000 0.930 135 E CA -0.585 55.710 56.400 -0.176 0.000 0.770 135 E CB 1.395 31.026 29.700 -0.115 0.000 1.104 135 E HN 0.603 nan 8.360 nan 0.000 0.403 136 c N 3.363 121.584 118.600 -0.633 0.000 2.435 136 c HA 0.732 5.313 4.570 0.017 0.000 0.333 136 c C -0.485 172.947 174.090 -1.096 0.000 1.202 136 c CA -0.769 54.944 56.329 -1.025 0.000 1.830 136 c CB 1.154 42.507 42.510 -1.929 0.000 2.326 136 c HN 0.573 nan 8.230 nan 0.000 0.507 137 V N 2.117 121.554 119.914 -0.794 0.000 2.733 137 V HA 0.486 4.617 4.120 0.017 0.000 0.306 137 V C -0.620 175.376 176.094 -0.164 0.000 1.084 137 V CA -0.428 61.633 62.300 -0.398 0.000 0.905 137 V CB 1.612 33.327 31.823 -0.179 0.000 1.010 137 V HN 1.118 nan 8.190 nan 0.000 0.424 138 c N 7.396 126.045 118.600 0.081 0.000 2.289 138 c HA 0.430 5.010 4.570 0.017 0.000 0.340 138 c C 1.431 175.584 174.090 0.105 0.000 1.152 138 c CA -0.319 56.132 56.329 0.203 0.000 1.650 138 c CB -1.516 41.162 42.510 0.280 0.000 2.203 138 c HN 0.948 nan 8.230 nan 0.000 0.511 139 L N 5.167 126.435 121.223 0.075 0.000 2.202 139 L HA 0.260 4.610 4.340 0.017 0.000 0.205 139 L C 2.231 179.120 176.870 0.032 0.000 1.083 139 L CA 1.201 56.060 54.840 0.031 0.000 0.790 139 L CB -0.700 41.358 42.059 -0.001 0.000 0.942 139 L HN 1.026 nan 8.230 nan 0.000 0.452 140 G N 0.044 108.873 108.800 0.047 0.000 4.163 140 G HA2 -0.385 3.585 3.960 0.017 0.000 0.300 140 G HA3 -0.385 3.585 3.960 0.017 0.000 0.300 140 G C 0.436 175.342 174.900 0.009 0.000 1.488 140 G CA 0.146 45.266 45.100 0.033 0.000 1.052 140 G HN 0.323 nan 8.290 nan 0.000 0.687 141 N N 1.049 119.750 118.700 0.001 0.000 2.725 141 N HA -0.100 4.650 4.740 0.017 0.000 0.249 141 N C 1.670 177.175 175.510 -0.008 0.000 1.103 141 N CA 2.744 55.789 53.050 -0.008 0.000 0.707 141 N CB -1.528 36.949 38.487 -0.017 0.000 1.043 141 N HN 2.564 nan 8.380 nan 0.000 0.553 142 G N -0.173 108.624 108.800 -0.005 0.000 2.168 142 G HA2 -0.365 3.605 3.960 0.017 0.000 0.263 142 G HA3 -0.365 3.605 3.960 0.017 0.000 0.263 142 G C 0.451 175.347 174.900 -0.007 0.000 0.977 142 G CA 1.147 46.243 45.100 -0.006 0.000 0.659 142 G HN 0.747 nan 8.290 nan 0.000 0.533 143 K N -1.184 119.213 120.400 -0.005 0.000 2.625 143 K HA 0.479 4.809 4.320 0.017 0.000 0.190 143 K C 1.132 177.739 176.600 0.013 0.000 1.174 143 K CA 0.423 56.708 56.287 -0.004 0.000 1.103 143 K CB 0.436 32.926 32.500 -0.016 0.000 0.900 143 K HN 1.593 nan 8.250 nan 0.000 0.540 144 G N 2.062 110.881 108.800 0.033 0.000 2.221 144 G HA2 -0.336 3.634 3.960 0.017 0.000 0.265 144 G HA3 -0.336 3.634 3.960 0.017 0.000 0.265 144 G C -0.372 174.601 174.900 0.122 0.000 1.041 144 G CA 0.644 45.800 45.100 0.092 0.000 0.807 144 G HN 0.613 nan 8.290 nan 0.000 0.502 145 E N 0.730 120.954 120.200 0.041 0.000 2.265 145 E HA 0.371 4.731 4.350 0.017 0.000 0.272 145 E C 0.811 177.436 176.600 0.041 0.000 1.067 145 E CA -0.853 55.519 56.400 -0.047 0.000 0.900 145 E CB 0.208 29.864 29.700 -0.073 0.000 1.017 145 E HN 0.493 nan 8.360 nan 0.000 0.431 146 W N 3.352 124.650 121.300 -0.003 0.000 2.781 146 W HA 0.544 5.215 4.660 0.019 0.000 0.345 146 W C -1.283 175.190 176.519 -0.077 0.000 1.085 146 W CA -1.033 56.291 57.345 -0.036 0.000 1.198 146 W CB 0.781 30.262 29.460 0.036 0.000 1.423 146 W HN 0.425 nan 8.180 nan 0.000 0.532 147 T N -0.404 114.229 114.554 0.132 0.000 2.893 147 T HA 0.626 4.987 4.350 0.017 0.000 0.291 147 T C -1.213 173.565 174.700 0.131 0.000 1.028 147 T CA -0.434 61.696 62.100 0.049 0.000 0.995 147 T CB 1.534 70.366 68.868 -0.061 0.000 1.051 147 T HN 0.585 nan 8.240 nan 0.000 0.470 148 c N 2.396 121.096 118.600 0.166 0.000 2.364 148 c HA 0.741 5.321 4.570 0.017 0.000 0.324 148 c C -0.077 174.039 174.090 0.043 0.000 1.234 148 c CA -0.859 55.489 56.329 0.031 0.000 1.417 148 c CB 0.614 43.166 42.510 0.069 0.000 2.101 148 c HN 1.052 nan 8.230 nan 0.000 0.466 149 K N 3.735 124.131 120.400 -0.007 0.000 2.292 149 K HA 0.491 4.821 4.320 0.017 0.000 0.257 149 K C -2.783 173.844 176.600 0.044 0.000 0.940 149 K CA -1.479 54.818 56.287 0.017 0.000 0.811 149 K CB 1.495 33.982 32.500 -0.022 0.000 1.120 149 K HN 0.267 nan 8.250 nan 0.000 0.428 150 P HA 0.008 nan 4.420 nan 0.000 0.265 150 P C -0.607 176.709 177.300 0.026 0.000 1.193 150 P CA 0.131 63.292 63.100 0.101 0.000 0.765 150 P CB 0.334 32.041 31.700 0.012 0.000 0.823 151 I N 0.000 120.592 120.570 0.036 0.000 2.984 151 I HA 0.000 4.180 4.170 0.017 0.000 0.288 151 I CA 0.000 61.303 61.300 0.006 0.000 1.566 151 I CB 0.000 38.001 38.000 0.001 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494