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_F 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 0.000 176.614 176.600 0.023 0.000 1.382 63 E CA 0.000 56.412 56.400 0.020 0.000 0.976 63 E CB 0.000 29.708 29.700 0.014 0.000 0.812 64 E N 1.255 121.472 120.200 0.027 0.000 2.398 64 E HA 0.183 4.551 4.350 0.031 0.000 0.263 64 E C -0.231 176.397 176.600 0.047 0.000 1.046 64 E CA 0.843 57.263 56.400 0.034 0.000 0.908 64 E CB 0.742 30.463 29.700 0.035 0.000 0.963 64 E HN 0.309 nan 8.360 nan 0.000 0.431 65 T N 0.103 114.690 114.554 0.054 0.000 2.907 65 T HA 0.606 4.974 4.350 0.031 0.000 0.290 65 T C -0.451 174.313 174.700 0.107 0.000 1.066 65 T CA -0.934 61.212 62.100 0.076 0.000 1.012 65 T CB 1.108 70.010 68.868 0.057 0.000 1.184 65 T HN 0.500 nan 8.240 nan 0.000 0.522 66 c N 0.986 119.679 118.600 0.154 0.000 2.529 66 c HA 0.841 5.429 4.570 0.031 0.000 0.329 66 c C -0.821 173.422 174.090 0.256 0.000 1.194 66 c CA -0.889 55.557 56.329 0.194 0.000 1.779 66 c CB 0.694 43.325 42.510 0.201 0.000 2.322 66 c HN 0.894 nan 8.230 nan 0.000 0.500 67 F N 2.122 122.127 119.950 0.092 0.000 2.529 67 F HA 0.486 5.030 4.527 0.028 0.000 0.320 67 F C -0.497 175.370 175.800 0.111 0.000 1.118 67 F CA -0.289 57.749 58.000 0.062 0.000 0.915 67 F CB 0.841 39.843 39.000 0.003 0.000 1.161 67 F HN 0.590 nan 8.300 nan 0.000 0.445 68 D N 5.812 125.812 120.400 -0.667 0.000 2.303 68 D HA 0.141 4.800 4.640 0.031 0.000 0.236 68 D C 0.458 176.194 176.300 -0.940 0.000 1.068 68 D CA -0.282 53.432 54.000 -0.477 0.000 0.830 68 D CB 1.737 42.534 40.800 -0.006 0.000 1.109 68 D HN 0.862 nan 8.370 nan 0.000 0.496 69 K N 2.913 122.956 120.400 -0.595 0.000 2.432 69 K HA -0.107 4.231 4.320 0.031 0.000 0.196 69 K C 0.498 176.825 176.600 -0.456 0.000 1.038 69 K CA 0.935 56.933 56.287 -0.481 0.000 0.986 69 K CB 0.016 32.343 32.500 -0.289 0.000 0.782 69 K HN 0.371 nan 8.250 nan 0.000 0.485 70 Y N 1.532 121.754 120.300 -0.129 0.000 2.389 70 Y HA -0.019 4.548 4.550 0.029 0.000 0.292 70 Y C 2.751 178.632 175.900 -0.032 0.000 1.117 70 Y CA 1.199 59.269 58.100 -0.050 0.000 1.195 70 Y CB -0.131 38.311 38.460 -0.029 0.000 1.076 70 Y HN 0.270 nan 8.280 nan 0.000 0.548 71 T N -3.804 110.818 114.554 0.113 0.000 3.067 71 T HA 0.253 4.621 4.350 0.031 0.000 0.257 71 T C 2.001 176.671 174.700 -0.051 0.000 1.105 71 T CA 0.682 62.826 62.100 0.072 0.000 1.104 71 T CB -0.381 68.585 68.868 0.163 0.000 0.925 71 T HN 0.500 nan 8.240 nan 0.000 0.498 72 G N 1.498 110.186 108.800 -0.186 0.000 2.189 72 G HA2 -0.300 3.679 3.960 0.031 0.000 0.267 72 G HA3 -0.300 3.679 3.960 0.031 0.000 0.267 72 G C -0.007 174.811 174.900 -0.138 0.000 0.975 72 G CA 0.336 45.352 45.100 -0.139 0.000 0.644 72 G HN 0.704 nan 8.290 nan 0.000 0.537 73 N N -0.118 118.401 118.700 -0.302 0.000 2.463 73 N HA 0.534 5.293 4.740 0.031 0.000 0.270 73 N C -0.360 174.832 175.510 -0.529 0.000 1.205 73 N CA -0.056 52.731 53.050 -0.437 0.000 0.974 73 N CB 0.759 38.808 38.487 -0.731 0.000 1.197 73 N HN 0.065 nan 8.380 nan 0.000 0.504 74 T N 1.364 115.635 114.554 -0.471 0.000 2.795 74 T HA 0.365 4.733 4.350 0.031 0.000 0.282 74 T C -1.137 173.206 174.700 -0.595 0.000 0.980 74 T CA -0.207 61.702 62.100 -0.317 0.000 1.012 74 T CB 0.197 69.017 68.868 -0.080 0.000 0.936 74 T HN 0.240 nan 8.240 nan 0.000 0.457 75 Y N 1.313 121.563 120.300 -0.084 0.000 2.524 75 Y HA 0.586 5.149 4.550 0.022 0.000 0.344 75 Y C 0.742 176.632 175.900 -0.016 0.000 1.012 75 Y CA -1.459 56.590 58.100 -0.084 0.000 1.068 75 Y CB 1.361 39.728 38.460 -0.155 0.000 1.249 75 Y HN 0.436 nan 8.280 nan 0.000 0.468 76 R N 0.345 120.933 120.500 0.146 0.000 2.560 76 R HA 0.482 4.840 4.340 0.031 0.000 0.270 76 R C -0.929 175.441 176.300 0.117 0.000 1.074 76 R CA -0.960 55.204 56.100 0.106 0.000 1.140 76 R CB 0.481 30.824 30.300 0.072 0.000 1.073 76 R HN 0.355 nan 8.270 nan 0.000 0.527 77 V N 2.225 122.191 119.914 0.086 0.000 2.557 77 V HA 0.090 4.229 4.120 0.031 0.000 0.301 77 V C 1.510 177.647 176.094 0.071 0.000 1.026 77 V CA 1.992 64.337 62.300 0.076 0.000 1.137 77 V CB 0.376 32.232 31.823 0.056 0.000 0.917 77 V HN 1.114 nan 8.190 nan 0.000 0.484 78 G N 3.990 112.832 108.800 0.071 0.000 2.234 78 G HA2 -0.200 3.778 3.960 0.031 0.000 0.235 78 G HA3 -0.200 3.778 3.960 0.031 0.000 0.235 78 G C -0.033 174.912 174.900 0.076 0.000 0.997 78 G CA 0.005 45.142 45.100 0.062 0.000 0.623 78 G HN 0.690 nan 8.290 nan 0.000 0.514 79 D N 2.233 122.698 120.400 0.109 0.000 2.487 79 D HA 0.441 5.100 4.640 0.031 0.000 0.243 79 D C 1.019 177.395 176.300 0.126 0.000 1.154 79 D CA 1.435 55.519 54.000 0.140 0.000 0.876 79 D CB 0.954 41.890 40.800 0.227 0.000 1.161 79 D HN 0.540 nan 8.370 nan 0.000 0.478 80 T N 0.558 115.175 114.554 0.106 0.000 2.794 80 T HA 0.678 5.046 4.350 0.031 0.000 0.280 80 T C -0.409 174.350 174.700 0.098 0.000 0.987 80 T CA -0.904 61.226 62.100 0.049 0.000 0.993 80 T CB 0.758 69.631 68.868 0.008 0.000 0.939 80 T HN 0.390 nan 8.240 nan 0.000 0.449 81 Y N -0.697 119.517 120.300 -0.144 0.000 2.625 81 Y HA 0.729 5.291 4.550 0.020 0.000 0.338 81 Y C -1.002 174.849 175.900 -0.081 0.000 1.123 81 Y CA -1.452 56.574 58.100 -0.123 0.000 1.046 81 Y CB 1.173 39.464 38.460 -0.282 0.000 1.299 81 Y HN 0.604 nan 8.280 nan 0.000 0.464 82 E N 1.766 121.991 120.200 0.041 0.000 2.216 82 E HA 0.401 4.770 4.350 0.031 0.000 0.279 82 E C -1.207 175.453 176.600 0.101 0.000 0.997 82 E CA -1.073 55.323 56.400 -0.007 0.000 0.817 82 E CB 2.059 31.786 29.700 0.045 0.000 1.096 82 E HN 0.548 nan 8.360 nan 0.000 0.393 83 R N 3.996 124.514 120.500 0.030 0.000 2.310 83 R HA 0.290 4.649 4.340 0.031 0.000 0.324 83 R C -2.531 173.836 176.300 0.112 0.000 0.955 83 R CA -1.976 54.181 56.100 0.095 0.000 0.830 83 R CB 0.913 31.188 30.300 -0.042 0.000 1.154 83 R HN 0.251 nan 8.270 nan 0.000 0.458 84 P HA 0.212 nan 4.420 nan 0.000 0.287 84 P C -1.542 175.770 177.300 0.021 0.000 1.281 84 P CA -0.357 62.794 63.100 0.085 0.000 0.781 84 P CB 1.186 32.938 31.700 0.085 0.000 0.903 85 K N 3.208 123.622 120.400 0.023 0.000 2.729 85 K HA 0.137 4.475 4.320 0.031 0.000 0.269 85 K C -1.039 175.581 176.600 0.032 0.000 1.065 85 K CA -0.343 55.884 56.287 -0.101 0.000 1.000 85 K CB 0.512 32.710 32.500 -0.504 0.000 1.283 85 K HN 0.318 nan 8.250 nan 0.000 0.491 86 D N 2.746 123.163 120.400 0.029 0.000 2.746 86 D HA -0.149 4.510 4.640 0.031 0.000 0.241 86 D C -0.371 175.924 176.300 -0.007 0.000 1.140 86 D CA 1.764 55.778 54.000 0.025 0.000 0.707 86 D CB -1.080 39.739 40.800 0.033 0.000 1.034 86 D HN 0.780 nan 8.370 nan 0.000 0.423 87 S N -2.744 112.947 115.700 -0.015 0.000 2.765 87 S HA -0.247 4.242 4.470 0.031 0.000 0.266 87 S C 0.585 175.140 174.600 -0.076 0.000 1.302 87 S CA 1.362 59.536 58.200 -0.042 0.000 1.274 87 S CB -0.694 62.477 63.200 -0.048 0.000 1.559 87 S HN 0.586 nan 8.310 nan 0.000 0.658 88 M N 0.889 120.410 119.600 -0.131 0.000 2.602 88 M HA 0.574 5.072 4.480 0.031 0.000 0.312 88 M C -0.550 175.683 176.300 -0.112 0.000 1.181 88 M CA -0.372 54.700 55.300 -0.380 0.000 0.910 88 M CB 1.897 33.966 32.600 -0.884 0.000 1.723 88 M HN 0.085 nan 8.290 nan 0.000 0.459 89 I N 1.435 122.015 120.570 0.017 0.000 2.355 89 I HA 0.292 4.481 4.170 0.031 0.000 0.288 89 I C -1.368 174.711 176.117 -0.064 0.000 0.999 89 I CA -0.462 60.866 61.300 0.047 0.000 1.163 89 I CB 1.055 39.082 38.000 0.044 0.000 1.316 89 I HN 0.598 nan 8.210 nan 0.000 0.454 90 W N 4.658 125.890 121.300 -0.114 0.000 2.417 90 W HA 0.312 4.988 4.660 0.027 0.000 0.317 90 W C -0.109 176.296 176.519 -0.191 0.000 1.121 90 W CA -0.442 56.813 57.345 -0.150 0.000 1.208 90 W CB 0.537 29.869 29.460 -0.213 0.000 1.253 90 W HN 0.322 nan 8.180 nan 0.000 0.533 91 D N 2.556 122.965 120.400 0.014 0.000 2.339 91 D HA 0.236 4.894 4.640 0.031 0.000 0.241 91 D C -0.417 175.781 176.300 -0.171 0.000 1.183 91 D CA 0.044 53.988 54.000 -0.094 0.000 0.859 91 D CB 0.426 41.188 40.800 -0.063 0.000 1.067 91 D HN 0.136 nan 8.370 nan 0.000 0.484 92 c N 1.617 119.945 118.600 -0.453 0.000 2.454 92 c HA 0.685 5.273 4.570 0.031 0.000 0.336 92 c C 0.459 174.278 174.090 -0.452 0.000 1.189 92 c CA -0.565 55.417 56.329 -0.578 0.000 1.877 92 c CB 1.707 43.525 42.510 -1.153 0.000 2.348 92 c HN 0.479 nan 8.230 nan 0.000 0.508 93 T N 1.055 115.482 114.554 -0.212 0.000 2.847 93 T HA 0.239 4.608 4.350 0.031 0.000 0.291 93 T C -0.412 174.302 174.700 0.024 0.000 0.998 93 T CA -0.204 61.858 62.100 -0.063 0.000 0.967 93 T CB 0.852 69.702 68.868 -0.031 0.000 0.954 93 T HN 0.884 nan 8.240 nan 0.000 0.441 94 c N 5.453 124.112 118.600 0.098 0.000 2.627 94 c HA 0.417 5.005 4.570 0.031 0.000 0.404 94 c C 1.538 175.676 174.090 0.081 0.000 1.340 94 c CA -0.255 56.145 56.329 0.118 0.000 1.758 94 c CB -2.153 40.448 42.510 0.152 0.000 2.501 94 c HN 0.967 nan 8.230 nan 0.000 0.588 95 I N 4.592 125.203 120.570 0.068 0.000 3.300 95 I HA 0.278 4.467 4.170 0.031 0.000 0.279 95 I C 2.055 178.203 176.117 0.052 0.000 1.172 95 I CA 1.104 62.434 61.300 0.051 0.000 1.431 95 I CB -0.563 37.459 38.000 0.037 0.000 1.240 95 I HN 0.978 nan 8.210 nan 0.000 0.453 96 G N 1.517 110.352 108.800 0.059 0.000 3.377 96 G HA2 -0.411 3.568 3.960 0.031 0.000 0.304 96 G HA3 -0.411 3.568 3.960 0.031 0.000 0.304 96 G C 0.951 175.876 174.900 0.041 0.000 1.366 96 G CA 0.578 45.710 45.100 0.054 0.000 1.020 96 G HN 1.269 nan 8.290 nan 0.000 0.621 97 A N -0.069 122.772 122.820 0.034 0.000 2.799 97 A HA 0.351 4.690 4.320 0.031 0.000 0.287 97 A C 2.259 179.858 177.584 0.025 0.000 1.484 97 A CA 1.718 53.772 52.037 0.027 0.000 0.813 97 A CB -1.585 17.430 19.000 0.025 0.000 1.009 97 A HN 3.199 nan 8.150 nan 0.000 0.545 98 G N -2.422 106.394 108.800 0.027 0.000 2.179 98 G HA2 -0.273 3.706 3.960 0.031 0.000 0.260 98 G HA3 -0.273 3.706 3.960 0.031 0.000 0.260 98 G C 0.412 175.326 174.900 0.024 0.000 0.977 98 G CA 1.055 46.169 45.100 0.023 0.000 0.641 98 G HN 1.409 nan 8.290 nan 0.000 0.533 99 R N -0.479 120.038 120.500 0.029 0.000 2.629 99 R HA 0.474 4.833 4.340 0.031 0.000 0.408 99 R C 1.597 177.922 176.300 0.042 0.000 1.057 99 R CA 0.468 56.586 56.100 0.030 0.000 1.119 99 R CB 0.480 30.796 30.300 0.026 0.000 1.403 99 R HN 1.152 nan 8.270 nan 0.000 0.576 100 G N 1.951 110.781 108.800 0.051 0.000 2.402 100 G HA2 -0.402 3.577 3.960 0.031 0.000 0.300 100 G HA3 -0.402 3.577 3.960 0.031 0.000 0.300 100 G C -0.036 174.908 174.900 0.074 0.000 0.987 100 G CA 0.330 45.473 45.100 0.072 0.000 0.881 100 G HN 0.317 nan 8.290 nan 0.000 0.512 101 R N -0.724 119.810 120.500 0.057 0.000 2.538 101 R HA 0.359 4.717 4.340 0.031 0.000 0.282 101 R C 0.757 177.091 176.300 0.057 0.000 1.009 101 R CA 0.382 56.510 56.100 0.048 0.000 1.063 101 R CB 0.320 30.641 30.300 0.035 0.000 0.945 101 R HN 0.394 nan 8.270 nan 0.000 0.414 102 I N 0.945 121.544 120.570 0.049 0.000 2.530 102 I HA 0.197 4.385 4.170 0.031 0.000 0.297 102 I C -0.093 176.024 176.117 0.001 0.000 1.011 102 I CA -0.550 60.776 61.300 0.043 0.000 1.107 102 I CB 2.173 40.215 38.000 0.070 0.000 1.285 102 I HN 0.442 nan 8.210 nan 0.000 0.436 103 S N 4.684 120.373 115.700 -0.018 0.000 2.552 103 S HA 0.590 5.079 4.470 0.031 0.000 0.314 103 S C -0.971 173.595 174.600 -0.056 0.000 1.099 103 S CA -0.353 57.831 58.200 -0.027 0.000 1.070 103 S CB 0.703 63.898 63.200 -0.008 0.000 0.998 103 S HN 0.673 nan 8.310 nan 0.000 0.474 104 c N 2.838 121.418 118.600 -0.033 0.000 2.507 104 c HA 0.908 5.497 4.570 0.031 0.000 0.319 104 c C 0.256 174.502 174.090 0.260 0.000 1.208 104 c CA -0.535 55.815 56.329 0.035 0.000 1.619 104 c CB 1.395 43.851 42.510 -0.089 0.000 2.230 104 c HN 0.868 nan 8.230 nan 0.000 0.492 105 T N 1.258 115.986 114.554 0.290 0.000 2.916 105 T HA 0.565 4.933 4.350 0.031 0.000 0.305 105 T C 0.182 174.853 174.700 -0.048 0.000 1.119 105 T CA -0.476 61.743 62.100 0.198 0.000 1.008 105 T CB 0.876 69.782 68.868 0.064 0.000 1.129 105 T HN 0.675 nan 8.240 nan 0.000 0.480 106 I N 1.337 121.696 120.570 -0.351 0.000 3.941 106 I HA 0.518 4.707 4.170 0.031 0.000 0.335 106 I C 1.685 177.702 176.117 -0.167 0.000 1.402 106 I CA -0.328 60.724 61.300 -0.413 0.000 1.112 106 I CB 0.069 37.582 38.000 -0.812 0.000 1.043 106 I HN 0.506 nan 8.210 nan 0.000 0.395 107 A N 1.683 124.443 122.820 -0.102 0.000 2.209 107 A HA 0.001 4.339 4.320 0.031 0.000 0.212 107 A C 1.485 179.049 177.584 -0.033 0.000 1.158 107 A CA 0.980 52.987 52.037 -0.050 0.000 0.742 107 A CB -0.976 18.009 19.000 -0.025 0.000 0.790 107 A HN 0.675 nan 8.150 nan 0.000 0.472 108 N N -0.849 117.827 118.700 -0.041 0.000 2.270 108 N HA 0.131 4.889 4.740 0.031 0.000 0.198 108 N C 0.285 175.774 175.510 -0.035 0.000 1.117 108 N CA -0.019 53.014 53.050 -0.029 0.000 0.845 108 N CB 0.391 38.861 38.487 -0.028 0.000 0.980 108 N HN 0.317 nan 8.380 nan 0.000 0.486 109 R N -0.405 120.063 120.500 -0.053 0.000 2.855 109 R HA 0.564 4.922 4.340 0.031 0.000 0.266 109 R C -1.252 174.999 176.300 -0.081 0.000 1.034 109 R CA -0.719 55.316 56.100 -0.107 0.000 0.944 109 R CB 1.556 31.724 30.300 -0.220 0.000 1.219 109 R HN 0.002 nan 8.270 nan 0.000 0.474 110 c N 0.132 118.659 118.600 -0.122 0.000 2.562 110 c HA 0.561 5.150 4.570 0.031 0.000 0.332 110 c C -0.771 173.105 174.090 -0.357 0.000 1.201 110 c CA -0.694 55.610 56.329 -0.043 0.000 1.803 110 c CB 0.928 43.545 42.510 0.178 0.000 2.328 110 c HN 0.764 nan 8.230 nan 0.000 0.500 111 H N 0.767 119.833 119.070 -0.007 0.000 3.108 111 H HA 0.521 5.095 4.556 0.030 0.000 0.329 111 H C -0.868 174.407 175.328 -0.089 0.000 0.978 111 H CA -0.065 55.913 56.048 -0.117 0.000 1.413 111 H CB 0.922 30.587 29.762 -0.161 0.000 1.670 111 H HN 0.531 nan 8.280 nan 0.000 0.512 112 E N 1.459 121.600 120.200 -0.098 0.000 2.352 112 E HA 0.347 4.716 4.350 0.031 0.000 0.280 112 E C 0.568 177.047 176.600 -0.201 0.000 0.930 112 E CA -0.229 56.081 56.400 -0.150 0.000 0.765 112 E CB 2.136 31.661 29.700 -0.291 0.000 1.219 112 E HN 0.840 nan 8.360 nan 0.000 0.434 113 G N 1.119 109.836 108.800 -0.139 0.000 2.321 113 G HA2 -0.212 3.766 3.960 0.031 0.000 0.287 113 G HA3 -0.212 3.766 3.960 0.031 0.000 0.287 113 G C 0.970 175.798 174.900 -0.121 0.000 1.018 113 G CA 1.262 46.291 45.100 -0.118 0.000 0.855 113 G HN 1.389 nan 8.290 nan 0.000 0.507 114 G N -2.482 106.252 108.800 -0.109 0.000 2.168 114 G HA2 -0.243 3.736 3.960 0.031 0.000 0.263 114 G HA3 -0.243 3.736 3.960 0.031 0.000 0.263 114 G C 0.316 175.116 174.900 -0.166 0.000 0.977 114 G CA 1.297 46.333 45.100 -0.107 0.000 0.659 114 G HN 1.054 nan 8.290 nan 0.000 0.533 115 Q N -0.208 119.418 119.800 -0.290 0.000 2.297 115 Q HA 0.702 5.061 4.340 0.031 0.000 0.269 115 Q C -0.292 175.314 176.000 -0.656 0.000 1.051 115 Q CA -0.326 55.165 55.803 -0.519 0.000 0.869 115 Q CB 1.833 30.110 28.738 -0.769 0.000 1.346 115 Q HN 0.289 nan 8.270 nan 0.000 0.457 116 S N 0.758 116.010 115.700 -0.747 0.000 2.449 116 S HA 0.656 5.144 4.470 0.031 0.000 0.310 116 S C -1.606 172.447 174.600 -0.911 0.000 1.096 116 S CA -0.342 57.401 58.200 -0.762 0.000 1.095 116 S CB 0.235 63.233 63.200 -0.336 0.000 1.007 116 S HN 0.361 nan 8.310 nan 0.000 0.474 117 Y N 2.819 122.830 120.300 -0.481 0.000 2.376 117 Y HA 0.449 5.018 4.550 0.031 0.000 0.340 117 Y C 0.462 176.245 175.900 -0.196 0.000 0.965 117 Y CA -0.965 56.965 58.100 -0.284 0.000 1.078 117 Y CB 1.428 39.720 38.460 -0.280 0.000 1.193 117 Y HN 0.529 nan 8.280 nan 0.000 0.452 118 K N 2.828 123.263 120.400 0.059 0.000 2.168 118 K HA 0.389 4.727 4.320 0.031 0.000 0.258 118 K C -0.361 176.292 176.600 0.088 0.000 1.010 118 K CA -0.556 55.755 56.287 0.040 0.000 0.929 118 K CB 0.869 33.387 32.500 0.029 0.000 0.998 118 K HN 0.565 nan 8.250 nan 0.000 0.479 119 I N 1.661 122.265 120.570 0.057 0.000 2.826 119 I HA -0.169 4.020 4.170 0.031 0.000 0.295 119 I C 1.416 177.572 176.117 0.064 0.000 1.213 119 I CA 1.276 62.614 61.300 0.064 0.000 1.436 119 I CB -0.075 37.947 38.000 0.037 0.000 1.348 119 I HN 1.024 nan 8.210 nan 0.000 0.570 120 G N 3.761 112.602 108.800 0.068 0.000 2.217 120 G HA2 -0.230 3.749 3.960 0.031 0.000 0.246 120 G HA3 -0.230 3.749 3.960 0.031 0.000 0.246 120 G C 0.058 174.995 174.900 0.062 0.000 0.990 120 G CA -0.285 44.843 45.100 0.046 0.000 0.627 120 G HN 0.602 nan 8.290 nan 0.000 0.522 121 D N 1.729 122.197 120.400 0.114 0.000 2.414 121 D HA 0.495 5.153 4.640 0.031 0.000 0.242 121 D C 1.056 177.438 176.300 0.136 0.000 1.129 121 D CA 1.341 55.438 54.000 0.162 0.000 0.885 121 D CB 1.166 42.138 40.800 0.287 0.000 1.198 121 D HN 0.554 nan 8.370 nan 0.000 0.437 122 T N -0.927 113.689 114.554 0.104 0.000 2.912 122 T HA 0.780 5.149 4.350 0.031 0.000 0.288 122 T C -0.768 174.002 174.700 0.117 0.000 1.030 122 T CA -1.067 61.010 62.100 -0.039 0.000 1.020 122 T CB 1.226 70.032 68.868 -0.104 0.000 1.056 122 T HN 0.576 nan 8.240 nan 0.000 0.480 123 W N 0.099 121.235 121.300 -0.272 0.000 3.075 123 W HA 0.780 5.458 4.660 0.031 0.000 0.334 123 W C -1.310 175.123 176.519 -0.144 0.000 1.243 123 W CA -1.394 55.839 57.345 -0.188 0.000 1.170 123 W CB 1.260 30.577 29.460 -0.237 0.000 1.452 123 W HN 0.682 nan 8.180 nan 0.000 0.572 124 R N 2.203 122.728 120.500 0.041 0.000 2.460 124 R HA 0.688 5.047 4.340 0.031 0.000 0.303 124 R C -0.485 175.858 176.300 0.071 0.000 0.968 124 R CA -1.165 54.917 56.100 -0.031 0.000 0.889 124 R CB 2.033 32.331 30.300 -0.003 0.000 1.123 124 R HN 0.751 nan 8.270 nan 0.000 0.455 125 R N 1.569 122.071 120.500 0.002 0.000 2.707 125 R HA 0.516 4.875 4.340 0.031 0.000 0.272 125 R C -3.024 173.261 176.300 -0.025 0.000 1.011 125 R CA -2.084 54.033 56.100 0.028 0.000 0.893 125 R CB 1.941 32.282 30.300 0.068 0.000 1.233 125 R HN 0.289 nan 8.270 nan 0.000 0.464 126 P HA -0.026 nan 4.420 nan 0.000 0.272 126 P C -0.776 176.469 177.300 -0.091 0.000 1.223 126 P CA -0.031 63.041 63.100 -0.047 0.000 0.784 126 P CB 0.420 32.100 31.700 -0.033 0.000 0.923 127 H N 2.468 121.370 119.070 -0.280 0.000 3.034 127 H HA -0.052 4.523 4.556 0.031 0.000 0.324 127 H C 1.095 176.291 175.328 -0.219 0.000 1.015 127 H CA 0.775 56.615 56.048 -0.346 0.000 1.429 127 H CB 0.495 29.771 29.762 -0.810 0.000 1.429 127 H HN 0.434 nan 8.280 nan 0.000 0.585 128 E N 2.326 122.409 120.200 -0.194 0.000 2.257 128 E HA -0.310 4.059 4.350 0.031 0.000 0.229 128 E C 1.553 178.206 176.600 0.088 0.000 1.089 128 E CA 3.346 59.716 56.400 -0.049 0.000 0.947 128 E CB 0.066 29.696 29.700 -0.116 0.000 0.808 128 E HN 0.875 nan 8.360 nan 0.000 0.471 129 T N -5.141 109.574 114.554 0.269 0.000 3.265 129 T HA 0.193 4.561 4.350 0.031 0.000 0.263 129 T C 1.044 175.730 174.700 -0.023 0.000 0.862 129 T CA 0.030 62.194 62.100 0.107 0.000 0.900 129 T CB -0.567 68.366 68.868 0.110 0.000 1.260 129 T HN 0.287 nan 8.240 nan 0.000 0.547 130 G N 0.678 109.323 108.800 -0.258 0.000 2.583 130 G HA2 0.371 4.349 3.960 0.031 0.000 0.230 130 G HA3 0.371 4.349 3.960 0.031 0.000 0.230 130 G C 0.848 175.630 174.900 -0.198 0.000 1.249 130 G CA -0.124 44.719 45.100 -0.429 0.000 0.857 130 G HN 0.743 nan 8.290 nan 0.000 0.569 131 G N 0.289 109.098 108.800 0.015 0.000 3.530 131 G HA2 0.479 4.458 3.960 0.031 0.000 0.269 131 G HA3 0.479 4.458 3.960 0.031 0.000 0.269 131 G C -0.261 174.723 174.900 0.141 0.000 1.314 131 G CA 0.240 45.379 45.100 0.065 0.000 1.441 131 G HN 1.019 nan 8.290 nan 0.000 0.595 132 Y N -2.973 117.330 120.300 0.005 0.000 2.565 132 Y HA 0.661 5.229 4.550 0.031 0.000 0.330 132 Y C -0.838 175.088 175.900 0.042 0.000 1.150 132 Y CA -2.080 56.026 58.100 0.011 0.000 1.055 132 Y CB 0.779 39.230 38.460 -0.014 0.000 1.337 132 Y HN -0.132 nan 8.280 nan 0.000 0.457 133 M N 3.814 123.531 119.600 0.195 0.000 2.288 133 M HA 0.497 4.996 4.480 0.031 0.000 0.334 133 M C -0.910 175.476 176.300 0.143 0.000 1.150 133 M CA -0.532 54.826 55.300 0.096 0.000 1.118 133 M CB 1.264 33.902 32.600 0.063 0.000 1.501 133 M HN 0.795 nan 8.290 nan 0.000 0.462 134 L N 0.926 122.173 121.223 0.041 0.000 2.346 134 L HA 0.482 4.840 4.340 0.031 0.000 0.276 134 L C 0.025 176.832 176.870 -0.106 0.000 1.006 134 L CA -0.598 54.240 54.840 -0.003 0.000 0.817 134 L CB 1.848 43.881 42.059 -0.043 0.000 1.272 134 L HN 0.643 nan 8.230 nan 0.000 0.421 135 E N 1.785 121.905 120.200 -0.132 0.000 2.197 135 E HA 0.458 4.827 4.350 0.031 0.000 0.281 135 E C -1.455 174.907 176.600 -0.396 0.000 0.995 135 E CA -0.543 55.712 56.400 -0.242 0.000 0.808 135 E CB 1.279 30.882 29.700 -0.161 0.000 1.093 135 E HN 0.612 nan 8.360 nan 0.000 0.394 136 c N 3.496 121.639 118.600 -0.761 0.000 2.529 136 c HA 0.731 5.320 4.570 0.031 0.000 0.329 136 c C -0.552 172.835 174.090 -1.172 0.000 1.194 136 c CA -0.746 54.903 56.329 -1.134 0.000 1.779 136 c CB 1.313 42.589 42.510 -2.056 0.000 2.322 136 c HN 0.624 nan 8.230 nan 0.000 0.500 137 V N 1.675 121.100 119.914 -0.816 0.000 2.841 137 V HA 0.552 4.691 4.120 0.031 0.000 0.310 137 V C -0.484 175.528 176.094 -0.137 0.000 1.090 137 V CA -0.478 61.559 62.300 -0.438 0.000 0.930 137 V CB 1.741 33.450 31.823 -0.190 0.000 1.014 137 V HN 1.131 nan 8.190 nan 0.000 0.425 138 c N 6.768 125.458 118.600 0.151 0.000 2.464 138 c HA 0.433 5.022 4.570 0.031 0.000 0.370 138 c C 1.361 175.537 174.090 0.144 0.000 1.267 138 c CA -0.218 56.281 56.329 0.283 0.000 1.781 138 c CB -1.306 41.390 42.510 0.310 0.000 2.431 138 c HN 0.936 nan 8.230 nan 0.000 0.556 139 L N 5.342 126.645 121.223 0.133 0.000 2.221 139 L HA 0.318 4.677 4.340 0.031 0.000 0.202 139 L C 2.148 179.049 176.870 0.051 0.000 1.074 139 L CA 1.104 55.981 54.840 0.063 0.000 0.795 139 L CB -0.815 41.263 42.059 0.031 0.000 0.960 139 L HN 1.044 nan 8.230 nan 0.000 0.458 140 G N -0.041 108.796 108.800 0.063 0.000 4.315 140 G HA2 -0.351 3.628 3.960 0.031 0.000 0.280 140 G HA3 -0.351 3.628 3.960 0.031 0.000 0.280 140 G C 0.316 175.224 174.900 0.013 0.000 1.649 140 G CA 0.074 45.199 45.100 0.041 0.000 1.108 140 G HN 0.286 nan 8.290 nan 0.000 0.667 141 N N 0.953 119.656 118.700 0.004 0.000 2.725 141 N HA -0.100 4.659 4.740 0.031 0.000 0.249 141 N C 1.644 177.149 175.510 -0.008 0.000 1.103 141 N CA 2.656 55.703 53.050 -0.006 0.000 0.707 141 N CB -1.556 36.922 38.487 -0.016 0.000 1.043 141 N HN 2.570 nan 8.380 nan 0.000 0.553 142 G N -0.771 108.026 108.800 -0.005 0.000 2.180 142 G HA2 -0.374 3.605 3.960 0.031 0.000 0.263 142 G HA3 -0.374 3.605 3.960 0.031 0.000 0.263 142 G C 0.551 175.445 174.900 -0.010 0.000 0.989 142 G CA 1.195 46.290 45.100 -0.008 0.000 0.692 142 G HN 0.578 nan 8.290 nan 0.000 0.526 143 K N -1.263 119.133 120.400 -0.007 0.000 2.625 143 K HA 0.436 4.774 4.320 0.031 0.000 0.190 143 K C 1.373 177.978 176.600 0.008 0.000 1.174 143 K CA 0.186 56.468 56.287 -0.008 0.000 1.103 143 K CB 0.875 33.362 32.500 -0.021 0.000 0.900 143 K HN 1.235 nan 8.250 nan 0.000 0.540 144 G N 2.129 110.949 108.800 0.033 0.000 2.179 144 G HA2 -0.327 3.652 3.960 0.031 0.000 0.257 144 G HA3 -0.327 3.652 3.960 0.031 0.000 0.257 144 G C -0.209 174.775 174.900 0.140 0.000 1.010 144 G CA 0.423 45.580 45.100 0.096 0.000 0.736 144 G HN 0.434 nan 8.290 nan 0.000 0.513 145 E N 0.366 120.595 120.200 0.048 0.000 2.384 145 E HA 0.399 4.768 4.350 0.031 0.000 0.266 145 E C 0.798 177.450 176.600 0.086 0.000 1.012 145 E CA -0.468 55.901 56.400 -0.051 0.000 0.901 145 E CB 0.287 29.937 29.700 -0.082 0.000 0.967 145 E HN 0.530 nan 8.360 nan 0.000 0.435 146 W N 2.219 123.549 121.300 0.050 0.000 3.062 146 W HA 0.572 5.250 4.660 0.030 0.000 0.336 146 W C -1.365 175.139 176.519 -0.026 0.000 1.224 146 W CA -1.011 56.361 57.345 0.044 0.000 1.159 146 W CB 1.192 30.761 29.460 0.181 0.000 1.454 146 W HN 0.414 nan 8.180 nan 0.000 0.569 147 T N 0.837 115.609 114.554 0.363 0.000 2.933 147 T HA 0.564 4.933 4.350 0.031 0.000 0.305 147 T C -1.509 173.305 174.700 0.190 0.000 1.092 147 T CA 0.023 62.265 62.100 0.237 0.000 1.008 147 T CB 0.880 69.769 68.868 0.034 0.000 1.102 147 T HN 0.594 nan 8.240 nan 0.000 0.469 148 c N 4.685 123.413 118.600 0.214 0.000 2.455 148 c HA 0.806 5.395 4.570 0.031 0.000 0.320 148 c C -0.414 173.699 174.090 0.039 0.000 1.226 148 c CA -1.005 55.334 56.329 0.017 0.000 1.569 148 c CB 0.937 43.428 42.510 -0.032 0.000 2.200 148 c HN 1.014 nan 8.230 nan 0.000 0.491 149 K N 1.660 122.052 120.400 -0.012 0.000 2.318 149 K HA 0.732 5.070 4.320 0.031 0.000 0.249 149 K C -3.228 173.401 176.600 0.048 0.000 0.942 149 K CA -1.640 54.660 56.287 0.022 0.000 0.808 149 K CB 1.079 33.572 32.500 -0.013 0.000 1.189 149 K HN 0.209 nan 8.250 nan 0.000 0.428 150 P HA 0.091 nan 4.420 nan 0.000 0.271 150 P C -0.495 176.829 177.300 0.039 0.000 1.216 150 P CA -0.292 62.877 63.100 0.114 0.000 0.776 150 P CB 0.424 32.108 31.700 -0.025 0.000 0.881 151 I N 0.000 120.605 120.570 0.058 0.000 2.984 151 I HA 0.000 4.189 4.170 0.031 0.000 0.288 151 I CA 0.000 61.313 61.300 0.022 0.000 1.566 151 I CB 0.000 38.002 38.000 0.004 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494