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 2fkd_1_F DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.597 174.600 -0.005 0.000 1.055 83 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 83 S CB 0.000 63.203 63.200 0.004 0.000 0.593 84 D N 2.448 122.845 120.400 -0.005 0.000 2.456 84 D HA 0.563 5.203 4.640 -0.000 0.000 0.219 84 D C -0.154 176.131 176.300 -0.025 0.000 1.126 84 D CA 0.161 54.156 54.000 -0.009 0.000 0.890 84 D CB 1.075 41.876 40.800 0.001 0.000 1.025 84 D HN 0.623 nan 8.370 nan 0.000 0.511 85 A N 4.410 127.213 122.820 -0.028 0.000 2.409 85 A HA 0.329 4.649 4.320 -0.000 0.000 0.262 85 A C 0.183 177.744 177.584 -0.038 0.000 1.113 85 A CA -0.243 51.769 52.037 -0.042 0.000 0.790 85 A CB 0.531 19.511 19.000 -0.033 0.000 1.046 85 A HN 0.582 nan 8.150 nan 0.000 0.496 86 K N 2.176 122.544 120.400 -0.053 0.000 2.443 86 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 86 K C -0.975 175.606 176.600 -0.030 0.000 0.933 86 K CA -0.683 55.585 56.287 -0.033 0.000 0.792 86 K CB 1.479 33.969 32.500 -0.017 0.000 1.185 86 K HN 0.733 nan 8.250 nan 0.000 0.425 87 R N 3.053 123.544 120.500 -0.016 0.000 2.294 87 R HA 0.462 4.802 4.340 -0.000 0.000 0.319 87 R C -0.954 175.350 176.300 0.008 0.000 0.984 87 R CA -0.428 55.667 56.100 -0.008 0.000 0.861 87 R CB 0.794 31.086 30.300 -0.013 0.000 1.104 87 R HN 0.417 nan 8.270 nan 0.000 0.451 88 I N 1.288 121.877 120.570 0.032 0.000 2.569 88 I HA 0.208 4.377 4.170 -0.000 0.000 0.296 88 I C 0.038 176.185 176.117 0.049 0.000 1.028 88 I CA -0.698 60.637 61.300 0.059 0.000 1.082 88 I CB 2.004 40.081 38.000 0.130 0.000 1.264 88 I HN 0.502 nan 8.210 nan 0.000 0.429 89 E N 2.852 123.092 120.200 0.066 0.000 2.417 89 E HA 0.400 4.750 4.350 -0.000 0.000 0.261 89 E C -0.032 176.583 176.600 0.025 0.000 1.000 89 E CA -0.089 56.312 56.400 0.002 0.000 0.919 89 E CB 0.599 30.357 29.700 0.095 0.000 0.955 89 E HN 0.816 nan 8.360 nan 0.000 0.455 90 G N 3.016 111.687 108.800 -0.216 0.000 2.410 90 G HA2 0.578 4.537 3.960 -0.000 0.000 0.330 90 G HA3 0.578 4.537 3.960 -0.000 0.000 0.330 90 G C -1.193 173.464 174.900 -0.406 0.000 1.142 90 G CA -0.403 44.632 45.100 -0.109 0.000 0.902 90 G HN 0.407 nan 8.290 nan 0.000 0.491 91 F N -1.107 118.830 119.950 -0.022 0.000 2.711 91 F HA 0.663 5.189 4.527 -0.000 0.000 0.313 91 F C 0.254 176.048 175.800 -0.009 0.000 1.141 91 F CA -0.869 57.123 58.000 -0.013 0.000 0.941 91 F CB 2.207 41.198 39.000 -0.015 0.000 1.349 91 F HN 0.630 nan 8.300 nan 0.000 0.464 92 T N -0.099 114.583 114.554 0.212 0.000 2.893 92 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 92 T C -1.698 173.060 174.700 0.096 0.000 1.028 92 T CA -0.694 61.477 62.100 0.119 0.000 0.995 92 T CB 1.963 70.877 68.868 0.077 0.000 1.051 92 T HN 0.616 nan 8.240 nan 0.000 0.470 93 L N 1.674 122.932 121.223 0.058 0.000 2.325 93 L HA 0.835 5.175 4.340 -0.000 0.000 0.281 93 L C -0.670 176.213 176.870 0.022 0.000 1.004 93 L CA 0.041 54.895 54.840 0.022 0.000 0.823 93 L CB 1.667 43.712 42.059 -0.024 0.000 1.236 93 L HN 0.919 nan 8.230 nan 0.000 0.415 94 S N 2.589 118.301 115.700 0.020 0.000 2.533 94 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 94 S C -0.666 173.942 174.600 0.013 0.000 1.143 94 S CA -0.517 57.694 58.200 0.019 0.000 0.891 94 S CB 1.392 64.607 63.200 0.025 0.000 1.105 94 S HN 0.695 nan 8.310 nan 0.000 0.468 95 E N 1.884 122.091 120.200 0.010 0.000 2.403 95 E HA -0.228 4.122 4.350 -0.000 0.000 0.241 95 E C -0.154 176.449 176.600 0.004 0.000 1.201 95 E CA 1.109 57.514 56.400 0.007 0.000 0.721 95 E CB -1.515 28.190 29.700 0.009 0.000 1.245 95 E HN 0.738 nan 8.360 nan 0.000 0.392 96 E N -2.377 117.823 120.200 0.000 0.000 2.971 96 E HA -0.258 4.092 4.350 -0.000 0.000 0.278 96 E C -0.214 176.385 176.600 -0.002 0.000 1.009 96 E CA 1.099 57.496 56.400 -0.004 0.000 0.862 96 E CB -1.285 28.414 29.700 -0.003 0.000 1.436 96 E HN 0.530 nan 8.360 nan 0.000 0.434 97 I N 1.041 121.614 120.570 0.005 0.000 2.433 97 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 97 I C -0.157 175.972 176.117 0.020 0.000 1.001 97 I CA -1.125 60.182 61.300 0.011 0.000 1.119 97 I CB 1.328 39.339 38.000 0.017 0.000 1.289 97 I HN -0.076 nan 8.210 nan 0.000 0.438 98 L N 7.147 128.383 121.223 0.023 0.000 2.276 98 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 98 L C -0.588 176.345 176.870 0.105 0.000 1.061 98 L CA 0.204 55.071 54.840 0.045 0.000 0.807 98 L CB 0.529 42.583 42.059 -0.008 0.000 1.177 98 L HN 0.492 nan 8.230 nan 0.000 0.429 99 K N 2.576 123.066 120.400 0.151 0.000 2.397 99 K HA 0.484 4.803 4.320 -0.000 0.000 0.253 99 K C -0.493 176.217 176.600 0.182 0.000 0.932 99 K CA -0.550 55.822 56.287 0.142 0.000 0.795 99 K CB 1.739 34.283 32.500 0.073 0.000 1.159 99 K HN 0.756 nan 8.250 nan 0.000 0.424 100 S N 1.623 117.380 115.700 0.096 0.000 2.589 100 S HA 0.213 4.683 4.470 -0.000 0.000 0.265 100 S C -0.107 174.392 174.600 -0.169 0.000 1.342 100 S CA 0.057 58.146 58.200 -0.184 0.000 1.005 100 S CB 0.929 63.992 63.200 -0.229 0.000 0.909 100 S HN 0.670 nan 8.310 nan 0.000 0.555 101 D N -0.527 119.698 120.400 -0.292 0.000 2.779 101 D HA 0.292 4.932 4.640 -0.000 0.000 0.331 101 D C -1.310 174.883 176.300 -0.178 0.000 1.331 101 D CA -0.707 53.198 54.000 -0.159 0.000 0.866 101 D CB 1.069 41.822 40.800 -0.079 0.000 1.409 101 D HN 0.669 nan 8.370 nan 0.000 0.486 102 K N 0.606 120.945 120.400 -0.102 0.000 2.494 102 K HA 0.053 4.373 4.320 -0.000 0.000 0.273 102 K C 0.175 176.718 176.600 -0.094 0.000 0.970 102 K CA 0.292 56.528 56.287 -0.085 0.000 0.963 102 K CB 0.366 32.839 32.500 -0.046 0.000 0.913 102 K HN 0.261 nan 8.250 nan 0.000 0.502 103 Q N 1.390 121.141 119.800 -0.081 0.000 2.394 103 Q HA 0.151 4.491 4.340 -0.000 0.000 0.248 103 Q C -0.655 175.328 176.000 -0.028 0.000 0.992 103 Q CA -0.307 55.458 55.803 -0.063 0.000 0.888 103 Q CB 0.700 29.408 28.738 -0.051 0.000 1.257 103 Q HN 0.244 nan 8.270 nan 0.000 0.462 104 L N 0.632 121.855 121.223 0.000 0.000 2.329 104 L HA 0.360 4.700 4.340 -0.000 0.000 0.279 104 L C -0.931 175.949 176.870 0.017 0.000 1.014 104 L CA 0.043 54.897 54.840 0.023 0.000 0.814 104 L CB 2.208 44.308 42.059 0.068 0.000 1.257 104 L HN 0.435 nan 8.230 nan 0.000 0.424 105 S N 3.610 119.302 115.700 -0.013 0.000 2.422 105 S HA 0.672 5.142 4.470 -0.000 0.000 0.298 105 S C -0.496 174.035 174.600 -0.115 0.000 1.118 105 S CA -0.362 57.809 58.200 -0.048 0.000 1.083 105 S CB 1.132 64.303 63.200 -0.048 0.000 0.971 105 S HN 0.542 nan 8.310 nan 0.000 0.478 106 V N 2.803 122.618 119.914 -0.166 0.000 3.155 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.313 106 V C -1.137 174.715 176.094 -0.403 0.000 1.162 106 V CA -0.894 61.147 62.300 -0.433 0.000 1.048 106 V CB 2.372 33.932 31.823 -0.439 0.000 1.092 106 V HN 0.749 nan 8.190 nan 0.000 0.447 107 D N 1.032 121.025 120.400 -0.678 0.000 2.198 107 D HA 0.545 5.185 4.640 -0.000 0.000 0.247 107 D C 0.666 176.871 176.300 -0.157 0.000 1.010 107 D CA 0.238 54.062 54.000 -0.293 0.000 0.880 107 D CB 2.377 43.097 40.800 -0.133 0.000 1.209 107 D HN 0.658 nan 8.370 nan 0.000 0.451 108 A N 2.935 125.760 122.820 0.008 0.000 2.070 108 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 108 A C 1.691 179.353 177.584 0.130 0.000 1.159 108 A CA 1.266 53.378 52.037 0.125 0.000 0.656 108 A CB -0.381 18.669 19.000 0.084 0.000 0.800 108 A HN 0.696 nan 8.150 nan 0.000 0.453 109 Q N -1.449 118.406 119.800 0.091 0.000 2.500 109 Q HA -0.031 4.309 4.340 -0.000 0.000 0.213 109 Q C 1.142 177.167 176.000 0.042 0.000 0.974 109 Q CA 0.699 56.548 55.803 0.076 0.000 0.918 109 Q CB -0.302 28.479 28.738 0.072 0.000 0.980 109 Q HN 0.859 nan 8.270 nan 0.000 0.505 110 F N -0.553 119.127 119.950 -0.449 0.000 2.456 110 F HA -0.013 4.514 4.527 0.000 0.000 0.298 110 F C 0.264 175.435 175.800 -1.048 0.000 1.104 110 F CA -0.020 57.445 58.000 -0.892 0.000 1.435 110 F CB 0.483 38.595 39.000 -1.480 0.000 1.078 110 F HN -0.051 nan 8.300 nan 0.000 0.546 111 F N -0.173 119.822 119.950 0.074 0.000 2.427 111 F HA 0.212 4.739 4.527 -0.000 0.000 0.348 111 F C 1.260 177.066 175.800 0.010 0.000 1.125 111 F CA -1.010 57.001 58.000 0.019 0.000 0.989 111 F CB 0.901 39.904 39.000 0.006 0.000 1.165 111 F HN -0.212 nan 8.300 nan 0.000 0.442 112 T N -0.651 113.975 114.554 0.119 0.000 2.708 112 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 112 T C 0.713 175.467 174.700 0.090 0.000 1.037 112 T CA 0.908 63.052 62.100 0.073 0.000 1.146 112 T CB -0.226 68.666 68.868 0.039 0.000 0.865 112 T HN 0.260 nan 8.240 nan 0.000 0.435 113 K N 2.421 122.884 120.400 0.105 0.000 2.144 113 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 113 K C -2.861 173.791 176.600 0.085 0.000 1.005 113 K CA -2.237 54.095 56.287 0.074 0.000 0.932 113 K CB 0.528 33.059 32.500 0.050 0.000 1.021 113 K HN 0.121 nan 8.250 nan 0.000 0.462 114 P HA 0.019 nan 4.420 nan 0.000 0.271 114 P C -1.194 176.081 177.300 -0.043 0.000 1.226 114 P CA -0.363 62.751 63.100 0.024 0.000 0.765 114 P CB 0.453 32.161 31.700 0.014 0.000 0.835 115 L N 4.525 125.665 121.223 -0.137 0.000 2.287 115 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 115 L C 1.276 178.033 176.870 -0.187 0.000 1.055 115 L CA 0.399 55.078 54.840 -0.269 0.000 0.863 115 L CB -0.077 41.550 42.059 -0.720 0.000 1.245 115 L HN 0.426 nan 8.230 nan 0.000 0.432 116 T N 0.114 114.604 114.554 -0.106 0.000 2.818 116 T HA 0.022 4.372 4.350 -0.000 0.000 0.246 116 T C 0.705 175.370 174.700 -0.058 0.000 1.036 116 T CA 0.497 62.557 62.100 -0.067 0.000 1.160 116 T CB -0.178 68.669 68.868 -0.035 0.000 0.869 116 T HN 0.462 nan 8.240 nan 0.000 0.419 117 D N 2.200 122.571 120.400 -0.048 0.000 2.500 117 D HA 0.464 5.104 4.640 -0.000 0.000 0.219 117 D C 0.066 176.344 176.300 -0.036 0.000 1.137 117 D CA -0.277 53.707 54.000 -0.025 0.000 0.946 117 D CB 0.161 40.955 40.800 -0.009 0.000 1.022 117 D HN 0.594 nan 8.370 nan 0.000 0.518 118 G N 1.958 110.735 108.800 -0.038 0.000 2.537 118 G HA2 0.695 4.655 3.960 -0.000 0.000 0.323 118 G HA3 0.695 4.655 3.960 -0.000 0.000 0.323 118 G C -0.544 174.384 174.900 0.047 0.000 1.207 118 G CA -0.679 44.399 45.100 -0.036 0.000 0.976 118 G HN 0.391 nan 8.290 nan 0.000 0.487 119 M N 0.137 119.764 119.600 0.046 0.000 2.518 119 M HA 0.599 5.079 4.480 -0.000 0.000 0.300 119 M C -0.503 175.836 176.300 0.065 0.000 1.175 119 M CA -0.777 54.589 55.300 0.109 0.000 0.890 119 M CB 2.905 35.438 32.600 -0.111 0.000 1.710 119 M HN 0.589 nan 8.290 nan 0.000 0.453 120 A N 2.987 125.872 122.820 0.108 0.000 2.285 120 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 120 A C -1.144 176.447 177.584 0.011 0.000 1.266 120 A CA -0.517 51.439 52.037 -0.136 0.000 0.832 120 A CB 0.126 19.064 19.000 -0.104 0.000 1.163 120 A HN 0.650 nan 8.150 nan 0.000 0.499 121 I N 1.822 122.362 120.570 -0.050 0.000 2.339 121 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 121 I C 0.523 176.694 176.117 0.092 0.000 0.994 121 I CA -0.299 61.035 61.300 0.055 0.000 1.191 121 I CB 1.590 39.590 38.000 0.001 0.000 1.343 121 I HN 0.688 nan 8.210 nan 0.000 0.458 122 R N 4.121 124.681 120.500 0.100 0.000 2.267 122 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 122 R C -0.545 175.831 176.300 0.127 0.000 1.067 122 R CA 0.121 56.287 56.100 0.110 0.000 0.936 122 R CB 0.634 30.985 30.300 0.086 0.000 1.006 122 R HN 0.674 nan 8.270 nan 0.000 0.452 123 S N 3.598 119.407 115.700 0.180 0.000 2.689 123 S HA 0.155 4.625 4.470 -0.000 0.000 0.274 123 S C -1.252 173.451 174.600 0.171 0.000 1.176 123 S CA -0.678 57.610 58.200 0.146 0.000 1.014 123 S CB 0.552 63.802 63.200 0.085 0.000 1.071 123 S HN 0.854 nan 8.310 nan 0.000 0.478 124 E N 3.061 123.323 120.200 0.105 0.000 2.210 124 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 124 E C 0.875 177.524 176.600 0.081 0.000 1.339 124 E CA 0.622 57.074 56.400 0.087 0.000 0.699 124 E CB -2.019 27.732 29.700 0.086 0.000 1.126 124 E HN 1.690 nan 8.360 nan 0.000 0.355 125 G N 0.003 108.845 108.800 0.071 0.000 2.155 125 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 125 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 125 G C 0.114 175.031 174.900 0.029 0.000 0.983 125 G CA 1.017 46.145 45.100 0.047 0.000 0.676 125 G HN 0.367 nan 8.290 nan 0.000 0.528 126 K N -0.895 119.541 120.400 0.061 0.000 2.482 126 K HA 0.774 5.094 4.320 -0.000 0.000 0.257 126 K C -0.566 176.053 176.600 0.031 0.000 0.969 126 K CA -1.006 55.269 56.287 -0.020 0.000 0.842 126 K CB 2.062 34.485 32.500 -0.128 0.000 1.359 126 K HN 0.096 nan 8.250 nan 0.000 0.441 127 I N 2.403 122.955 120.570 -0.030 0.000 2.447 127 I HA 0.288 4.457 4.170 -0.000 0.000 0.287 127 I C -1.249 174.712 176.117 -0.260 0.000 1.023 127 I CA -0.779 60.493 61.300 -0.046 0.000 1.083 127 I CB 1.058 39.089 38.000 0.051 0.000 1.245 127 I HN 0.464 nan 8.210 nan 0.000 0.434 128 Y N 5.564 125.737 120.300 -0.212 0.000 2.328 128 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 128 Y C -0.338 175.348 175.900 -0.358 0.000 1.008 128 Y CA -0.447 57.567 58.100 -0.142 0.000 1.129 128 Y CB 1.068 39.492 38.460 -0.060 0.000 1.185 128 Y HN 0.323 nan 8.280 nan 0.000 0.476 129 F N 2.959 123.055 119.950 0.244 0.000 2.405 129 F HA 0.507 5.034 4.527 -0.000 0.000 0.355 129 F C -0.237 175.627 175.800 0.106 0.000 1.121 129 F CA -0.890 57.236 58.000 0.209 0.000 1.112 129 F CB 0.763 39.994 39.000 0.386 0.000 1.126 129 F HN 0.080 nan 8.300 nan 0.000 0.481 130 V N 2.359 122.337 119.914 0.106 0.000 2.628 130 V HA 0.290 4.410 4.120 -0.000 0.000 0.306 130 V C -0.744 175.313 176.094 -0.061 0.000 1.045 130 V CA -0.820 61.474 62.300 -0.009 0.000 0.905 130 V CB 2.042 33.823 31.823 -0.071 0.000 0.997 130 V HN 0.539 nan 8.190 nan 0.000 0.436 131 D N 2.879 123.209 120.400 -0.116 0.000 2.443 131 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 131 D C 0.860 177.099 176.300 -0.102 0.000 1.097 131 D CA -0.346 53.584 54.000 -0.118 0.000 0.865 131 D CB 1.332 42.053 40.800 -0.132 0.000 1.034 131 D HN 0.452 nan 8.370 nan 0.000 0.511 132 K N 1.902 122.269 120.400 -0.054 0.000 2.211 132 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 132 K C 1.341 177.957 176.600 0.027 0.000 1.050 132 K CA 0.888 57.169 56.287 -0.009 0.000 0.945 132 K CB 0.318 32.813 32.500 -0.009 0.000 0.732 132 K HN 0.259 nan 8.250 nan 0.000 0.451 133 Q N 0.374 120.179 119.800 0.008 0.000 2.311 133 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 133 Q C 0.004 176.038 176.000 0.057 0.000 0.954 133 Q CA 0.328 56.148 55.803 0.029 0.000 0.885 133 Q CB 0.009 28.751 28.738 0.007 0.000 0.963 133 Q HN 0.293 nan 8.270 nan 0.000 0.471 134 A N 0.931 123.773 122.820 0.037 0.000 2.587 134 A HA 0.201 4.521 4.320 -0.000 0.000 0.233 134 A C 0.325 178.073 177.584 0.272 0.000 1.049 134 A CA 0.477 52.561 52.037 0.078 0.000 0.754 134 A CB -0.064 18.860 19.000 -0.127 0.000 0.977 134 A HN 0.357 nan 8.150 nan 0.000 0.509 135 S N 2.834 118.681 115.700 0.246 0.000 2.610 135 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 135 S C 0.129 174.941 174.600 0.355 0.000 1.274 135 S CA -0.869 57.471 58.200 0.235 0.000 1.023 135 S CB 0.824 64.102 63.200 0.130 0.000 0.962 135 S HN 0.760 nan 8.310 nan 0.000 0.523 136 L N 2.914 124.221 121.223 0.140 0.000 2.559 136 L HA 0.240 4.580 4.340 -0.000 0.000 0.274 136 L C 0.280 177.220 176.870 0.117 0.000 1.205 136 L CA 0.448 55.260 54.840 -0.047 0.000 0.907 136 L CB 0.335 42.249 42.059 -0.242 0.000 1.153 136 L HN 1.080 nan 8.230 nan 0.000 0.490 137 S N 2.921 118.782 115.700 0.268 0.000 2.537 137 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 137 S C -1.089 173.688 174.600 0.294 0.000 1.148 137 S CA -1.142 57.193 58.200 0.225 0.000 0.868 137 S CB 1.625 64.960 63.200 0.226 0.000 1.115 137 S HN 0.563 nan 8.310 nan 0.000 0.461 138 D N 1.326 121.829 120.400 0.172 0.000 2.571 138 D HA 0.528 5.168 4.640 -0.000 0.000 0.231 138 D C 0.801 177.255 176.300 0.257 0.000 1.133 138 D CA 2.210 56.313 54.000 0.173 0.000 0.862 138 D CB 0.742 41.599 40.800 0.095 0.000 1.179 138 D HN 1.089 nan 8.370 nan 0.000 0.474 139 G N 0.201 109.182 108.800 0.301 0.000 2.351 139 G HA2 0.249 4.209 3.960 -0.000 0.000 0.279 139 G HA3 0.249 4.209 3.960 -0.000 0.000 0.279 139 G C -1.890 173.182 174.900 0.286 0.000 1.297 139 G CA -0.962 44.285 45.100 0.245 0.000 0.886 139 G HN 0.407 nan 8.290 nan 0.000 0.493 140 L N 0.309 121.598 121.223 0.110 0.000 2.264 140 L HA 0.846 5.186 4.340 -0.000 0.000 0.289 140 L C -1.248 175.599 176.870 -0.038 0.000 1.044 140 L CA -0.834 54.065 54.840 0.098 0.000 0.807 140 L CB 0.493 42.595 42.059 0.072 0.000 1.192 140 L HN 0.525 nan 8.230 nan 0.000 0.425 141 W N 4.642 125.942 121.300 -0.001 0.000 2.864 141 W HA 0.547 5.207 4.660 -0.000 0.000 0.343 141 W C -0.927 175.561 176.519 -0.051 0.000 1.109 141 W CA -0.764 56.571 57.345 -0.016 0.000 1.192 141 W CB 1.504 30.953 29.460 -0.018 0.000 1.426 141 W HN 0.261 nan 8.180 nan 0.000 0.529 142 L N 4.251 125.563 121.223 0.149 0.000 2.276 142 L HA 0.725 5.064 4.340 -0.000 0.000 0.286 142 L C -0.287 176.652 176.870 0.115 0.000 1.061 142 L CA -0.539 54.325 54.840 0.041 0.000 0.807 142 L CB 0.240 42.276 42.059 -0.038 0.000 1.177 142 L HN 0.298 nan 8.230 nan 0.000 0.429 143 V N 1.154 121.104 119.914 0.060 0.000 3.130 143 V HA 0.721 4.841 4.120 -0.000 0.000 0.310 143 V C -1.437 174.669 176.094 0.020 0.000 1.158 143 V CA -0.778 61.556 62.300 0.056 0.000 1.029 143 V CB 2.083 33.941 31.823 0.058 0.000 1.057 143 V HN 0.742 nan 8.190 nan 0.000 0.436 144 D N 1.928 122.338 120.400 0.015 0.000 2.505 144 D HA 0.513 5.153 4.640 -0.000 0.000 0.250 144 D C -1.271 175.035 176.300 0.010 0.000 1.164 144 D CA -0.331 53.673 54.000 0.006 0.000 0.870 144 D CB 1.466 42.266 40.800 -0.001 0.000 1.160 144 D HN 0.503 nan 8.370 nan 0.000 0.549 145 I N 4.007 124.585 120.570 0.014 0.000 2.371 145 I HA 0.182 4.352 4.170 -0.000 0.000 0.282 145 I C 0.472 176.584 176.117 -0.008 0.000 1.031 145 I CA -0.572 60.736 61.300 0.014 0.000 1.180 145 I CB 0.490 38.513 38.000 0.039 0.000 1.336 145 I HN 0.520 nan 8.210 nan 0.000 0.467 146 E N 4.648 124.840 120.200 -0.014 0.000 2.297 146 E HA -0.298 4.052 4.350 -0.000 0.000 0.228 146 E C 1.170 177.760 176.600 -0.016 0.000 1.213 146 E CA 0.726 57.114 56.400 -0.020 0.000 0.712 146 E CB -1.493 28.186 29.700 -0.034 0.000 1.202 146 E HN 1.128 nan 8.360 nan 0.000 0.376 147 G N -0.927 107.867 108.800 -0.010 0.000 2.299 147 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.237 147 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.237 147 G C 0.458 175.354 174.900 -0.007 0.000 1.027 147 G CA 0.329 45.424 45.100 -0.008 0.000 0.619 147 G HN 1.142 nan 8.290 nan 0.000 0.513 148 A N 1.462 124.277 122.820 -0.007 0.000 2.401 148 A HA 0.639 4.959 4.320 -0.000 0.000 0.259 148 A C 0.405 177.988 177.584 -0.003 0.000 1.103 148 A CA -0.008 52.026 52.037 -0.005 0.000 0.789 148 A CB 0.240 19.236 19.000 -0.005 0.000 1.035 148 A HN 0.627 nan 8.150 nan 0.000 0.491 149 I N 2.230 122.795 120.570 -0.009 0.000 2.392 149 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 149 I C 0.528 176.631 176.117 -0.023 0.000 0.985 149 I CA 0.142 61.432 61.300 -0.017 0.000 1.221 149 I CB 0.972 38.953 38.000 -0.031 0.000 1.366 149 I HN 0.840 nan 8.210 nan 0.000 0.467 150 S N 5.900 121.585 115.700 -0.026 0.000 2.611 150 S HA 0.632 5.102 4.470 -0.000 0.000 0.268 150 S C -1.208 173.355 174.600 -0.061 0.000 1.156 150 S CA -0.921 57.252 58.200 -0.044 0.000 0.817 150 S CB 1.996 65.190 63.200 -0.011 0.000 1.122 150 S HN 0.275 nan 8.310 nan 0.000 0.466 151 I N 2.042 122.545 120.570 -0.112 0.000 2.312 151 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 151 I C 0.235 176.322 176.117 -0.050 0.000 1.008 151 I CA -0.300 60.918 61.300 -0.136 0.000 1.226 151 I CB 0.747 38.533 38.000 -0.357 0.000 1.371 151 I HN 0.640 nan 8.210 nan 0.000 0.468 152 R N 3.317 123.827 120.500 0.016 0.000 2.771 152 R HA 0.397 4.737 4.340 -0.000 0.000 0.274 152 R C -0.750 175.594 176.300 0.073 0.000 0.987 152 R CA -1.068 55.044 56.100 0.020 0.000 0.908 152 R CB 2.376 32.666 30.300 -0.017 0.000 1.213 152 R HN 0.384 nan 8.270 nan 0.000 0.468 153 E N 2.479 122.707 120.200 0.046 0.000 2.152 153 E HA 0.247 4.597 4.350 -0.000 0.000 0.285 153 E C -0.941 175.698 176.600 0.064 0.000 1.043 153 E CA -0.137 56.316 56.400 0.088 0.000 0.839 153 E CB 0.408 30.151 29.700 0.072 0.000 1.069 153 E HN 0.385 nan 8.360 nan 0.000 0.399 154 L N 4.200 125.493 121.223 0.117 0.000 2.309 154 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 154 L C -0.340 176.560 176.870 0.051 0.000 1.036 154 L CA -0.689 54.167 54.840 0.027 0.000 0.806 154 L CB 1.924 43.930 42.059 -0.089 0.000 1.220 154 L HN 0.524 nan 8.230 nan 0.000 0.429 155 T N 1.696 116.271 114.554 0.035 0.000 2.937 155 T HA 0.289 4.639 4.350 -0.000 0.000 0.297 155 T C -0.452 174.256 174.700 0.014 0.000 0.991 155 T CA -0.922 61.200 62.100 0.037 0.000 0.990 155 T CB 1.563 70.456 68.868 0.042 0.000 0.991 155 T HN 0.375 nan 8.240 nan 0.000 0.440 156 K N 2.736 123.132 120.400 -0.006 0.000 2.401 156 K HA 0.453 4.773 4.320 -0.000 0.000 0.278 156 K C -0.520 176.077 176.600 -0.005 0.000 1.018 156 K CA -0.209 56.068 56.287 -0.017 0.000 0.981 156 K CB 0.601 33.087 32.500 -0.023 0.000 0.933 156 K HN 0.453 nan 8.250 nan 0.000 0.477 157 L N 4.759 125.981 121.223 -0.003 0.000 2.362 157 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 157 L C -2.079 174.790 176.870 -0.003 0.000 1.002 157 L CA -2.608 52.232 54.840 0.001 0.000 0.818 157 L CB 1.862 43.930 42.059 0.014 0.000 1.298 157 L HN 0.502 nan 8.230 nan 0.000 0.420 158 P HA -0.013 nan 4.420 nan 0.000 0.263 158 P C 0.524 177.822 177.300 -0.002 0.000 1.175 158 P CA 0.650 63.748 63.100 -0.003 0.000 0.761 158 P CB 0.669 32.368 31.700 -0.003 0.000 0.794 159 G N 3.202 111.999 108.800 -0.004 0.000 2.164 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.212 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.212 159 G C 0.267 175.162 174.900 -0.007 0.000 1.031 159 G CA -0.364 44.734 45.100 -0.004 0.000 0.730 159 G HN 0.570 nan 8.290 nan 0.000 0.501 160 R N -1.879 118.614 120.500 -0.012 0.000 3.416 160 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 160 R C 0.501 176.790 176.300 -0.019 0.000 1.053 160 R CA 1.859 57.947 56.100 -0.020 0.000 0.705 160 R CB -1.864 28.424 30.300 -0.020 0.000 1.124 160 R HN 0.807 nan 8.270 nan 0.000 0.444 161 K N -0.110 120.282 120.400 -0.013 0.000 2.258 161 K HA 0.757 5.077 4.320 -0.000 0.000 0.236 161 K C -0.156 176.437 176.600 -0.012 0.000 1.008 161 K CA -0.729 55.555 56.287 -0.005 0.000 0.869 161 K CB 1.227 33.733 32.500 0.010 0.000 1.171 161 K HN 0.086 nan 8.250 nan 0.000 0.447 162 L N 1.209 122.427 121.223 -0.007 0.000 2.388 162 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 162 L C -0.911 175.955 176.870 -0.008 0.000 0.998 162 L CA -0.991 53.836 54.840 -0.023 0.000 0.817 162 L CB 1.980 43.997 42.059 -0.069 0.000 1.338 162 L HN 0.681 nan 8.230 nan 0.000 0.414 163 H N 2.474 121.481 119.070 -0.105 0.000 2.481 163 H HA 0.511 5.067 4.556 -0.000 0.000 0.333 163 H C -1.690 173.501 175.328 -0.228 0.000 1.066 163 H CA -0.492 55.472 56.048 -0.141 0.000 1.209 163 H CB 1.931 31.638 29.762 -0.093 0.000 1.445 163 H HN 0.259 nan 8.280 nan 0.000 0.488 164 V N 4.840 124.262 119.914 -0.819 0.000 2.357 164 V HA 0.565 4.685 4.120 -0.000 0.000 0.284 164 V C 0.135 175.730 176.094 -0.831 0.000 1.018 164 V CA -0.543 61.272 62.300 -0.809 0.000 0.841 164 V CB 0.673 31.752 31.823 -1.241 0.000 0.991 164 V HN 0.889 nan 8.190 nan 0.000 0.437 165 A N 3.196 125.786 122.820 -0.385 0.000 2.384 165 A HA 0.974 5.294 4.320 -0.000 0.000 0.312 165 A C 0.870 178.396 177.584 -0.096 0.000 1.113 165 A CA 0.119 52.035 52.037 -0.201 0.000 0.779 165 A CB 1.851 20.848 19.000 -0.005 0.000 1.307 165 A HN 1.655 nan 8.150 nan 0.000 0.436 166 G N -0.494 108.282 108.800 -0.041 0.000 2.699 166 G HA2 0.199 4.159 3.960 -0.000 0.000 0.198 166 G HA3 0.199 4.159 3.960 -0.000 0.000 0.198 166 G C 0.806 175.713 174.900 0.011 0.000 1.033 166 G CA 0.364 45.461 45.100 -0.005 0.000 0.728 166 G HN 1.820 nan 8.290 nan 0.000 0.484 167 G N -0.084 108.727 108.800 0.018 0.000 2.588 167 G HA2 0.485 4.445 3.960 -0.000 0.000 0.281 167 G HA3 0.485 4.445 3.960 -0.000 0.000 0.281 167 G C 0.899 175.830 174.900 0.052 0.000 1.236 167 G CA 0.320 45.453 45.100 0.055 0.000 0.969 167 G HN 0.128 nan 8.290 nan 0.000 0.504 168 K N -1.384 119.050 120.400 0.056 0.000 2.211 168 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 168 K C 0.685 177.319 176.600 0.056 0.000 1.047 168 K CA 0.812 57.127 56.287 0.047 0.000 0.935 168 K CB -0.196 32.328 32.500 0.039 0.000 0.728 168 K HN 0.292 nan 8.250 nan 0.000 0.452 169 V N 2.040 122.004 119.914 0.083 0.000 2.610 169 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 169 V C -2.685 173.488 176.094 0.133 0.000 1.067 169 V CA -2.028 60.328 62.300 0.092 0.000 0.894 169 V CB 2.125 34.000 31.823 0.086 0.000 1.015 169 V HN -0.026 nan 8.190 nan 0.000 0.432 170 P HA 0.413 nan 4.420 nan 0.000 0.271 170 P C -1.020 176.259 177.300 -0.034 0.000 1.233 170 P CA 0.261 63.275 63.100 -0.144 0.000 0.789 170 P CB 0.628 32.244 31.700 -0.140 0.000 0.951 171 F N -2.800 116.998 119.950 -0.254 0.000 2.773 171 F HA 0.607 5.133 4.527 -0.000 0.000 0.314 171 F C -0.903 174.778 175.800 -0.199 0.000 1.160 171 F CA -1.168 56.735 58.000 -0.161 0.000 0.920 171 F CB 1.067 40.009 39.000 -0.097 0.000 1.323 171 F HN 0.215 nan 8.300 nan 0.000 0.457 172 E N 0.383 120.682 120.200 0.164 0.000 2.249 172 E HA 0.741 5.091 4.350 -0.000 0.000 0.263 172 E C -1.099 175.615 176.600 0.191 0.000 0.950 172 E CA -0.897 55.560 56.400 0.095 0.000 0.827 172 E CB 2.503 32.258 29.700 0.092 0.000 1.220 172 E HN 1.017 nan 8.360 nan 0.000 0.411 173 C N -1.655 117.711 119.300 0.110 0.000 3.211 173 C HA 0.728 5.188 4.460 -0.000 0.000 0.350 173 C C 0.180 175.194 174.990 0.040 0.000 1.413 173 C CA -0.764 58.309 59.018 0.093 0.000 1.203 173 C CB 0.064 27.892 27.740 0.147 0.000 1.506 173 C HN 0.855 nan 8.230 nan 0.000 0.448 174 G N 0.094 108.907 108.800 0.022 0.000 2.448 174 G HA2 0.523 4.483 3.960 -0.000 0.000 0.285 174 G HA3 0.523 4.483 3.960 -0.000 0.000 0.285 174 G C 0.787 175.678 174.900 -0.016 0.000 1.176 174 G CA -0.359 44.741 45.100 0.000 0.000 0.852 174 G HN 1.578 nan 8.290 nan 0.000 0.530 175 I N -1.574 118.975 120.570 -0.036 0.000 2.756 175 I HA -0.022 4.148 4.170 -0.000 0.000 0.262 175 I C 0.644 176.727 176.117 -0.056 0.000 1.225 175 I CA 0.863 62.125 61.300 -0.063 0.000 1.472 175 I CB -0.061 37.887 38.000 -0.088 0.000 1.094 175 I HN 0.134 nan 8.210 nan 0.000 0.454 176 D N 1.262 121.641 120.400 -0.036 0.000 2.340 176 D HA -0.033 4.607 4.640 -0.000 0.000 0.220 176 D C 1.175 177.462 176.300 -0.022 0.000 1.039 176 D CA 0.531 54.513 54.000 -0.031 0.000 0.866 176 D CB -0.043 40.742 40.800 -0.024 0.000 0.913 176 D HN 0.437 nan 8.370 nan 0.000 0.523 177 D N 0.154 120.545 120.400 -0.015 0.000 2.339 177 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 177 D C 0.832 177.130 176.300 -0.002 0.000 1.050 177 D CA 0.065 54.061 54.000 -0.006 0.000 0.856 177 D CB 1.470 42.273 40.800 0.005 0.000 0.922 177 D HN 0.295 nan 8.370 nan 0.000 0.518 178 I N -0.414 120.148 120.570 -0.013 0.000 2.828 178 I HA 0.287 4.457 4.170 -0.000 0.000 0.302 178 I C -1.482 174.614 176.117 -0.036 0.000 1.101 178 I CA -0.912 60.380 61.300 -0.014 0.000 1.031 178 I CB 2.811 40.807 38.000 -0.007 0.000 1.231 178 I HN -0.408 nan 8.210 nan 0.000 0.427 179 K N 4.776 125.161 120.400 -0.025 0.000 2.307 179 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 179 K C -0.833 175.755 176.600 -0.019 0.000 0.973 179 K CA -0.434 55.837 56.287 -0.027 0.000 0.846 179 K CB 1.330 33.823 32.500 -0.011 0.000 1.100 179 K HN 0.743 nan 8.250 nan 0.000 0.438 180 T N 2.196 116.728 114.554 -0.037 0.000 2.771 180 T HA 0.277 4.627 4.350 -0.000 0.000 0.291 180 T C 1.166 175.947 174.700 0.135 0.000 0.954 180 T CA -0.791 61.329 62.100 0.034 0.000 1.045 180 T CB 0.727 69.510 68.868 -0.142 0.000 0.917 180 T HN 0.602 nan 8.240 nan 0.000 0.484 181 L N 2.330 123.657 121.223 0.173 0.000 2.354 181 L HA 0.482 4.822 4.340 -0.000 0.000 0.212 181 L C 1.428 178.381 176.870 0.138 0.000 1.091 181 L CA 0.183 55.084 54.840 0.101 0.000 0.828 181 L CB -0.357 41.709 42.059 0.012 0.000 0.973 181 L HN 1.026 nan 8.230 nan 0.000 0.461 182 G N -0.230 108.721 108.800 0.252 0.000 2.325 182 G HA2 0.268 4.228 3.960 -0.000 0.000 0.297 182 G HA3 0.268 4.228 3.960 -0.000 0.000 0.297 182 G C -1.869 172.809 174.900 -0.371 0.000 1.448 182 G CA -0.836 44.290 45.100 0.044 0.000 0.838 182 G HN -0.102 nan 8.290 nan 0.000 0.579 183 R N -0.156 119.834 120.500 -0.851 0.000 2.474 183 R HA 0.640 4.980 4.340 -0.000 0.000 0.295 183 R C -0.130 175.887 176.300 -0.471 0.000 0.980 183 R CA -0.557 54.839 56.100 -1.174 0.000 0.934 183 R CB 1.567 31.035 30.300 -1.386 0.000 1.101 183 R HN 0.366 nan 8.270 nan 0.000 0.469 184 V N 5.814 125.536 119.914 -0.320 0.000 2.508 184 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 184 V C 1.086 177.172 176.094 -0.014 0.000 1.041 184 V CA 0.078 62.352 62.300 -0.043 0.000 1.016 184 V CB 1.330 33.214 31.823 0.103 0.000 0.984 184 V HN 0.799 nan 8.190 nan 0.000 0.478 185 V N 1.755 121.730 119.914 0.101 0.000 3.643 185 V HA 0.708 4.828 4.120 -0.000 0.000 0.280 185 V C 0.714 176.934 176.094 0.210 0.000 1.351 185 V CA 0.696 63.074 62.300 0.129 0.000 1.073 185 V CB -0.065 31.850 31.823 0.153 0.000 0.863 185 V HN 0.940 nan 8.190 nan 0.000 0.436 186 G N -0.817 108.157 108.800 0.290 0.000 2.523 186 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 186 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 186 G C -1.966 173.136 174.900 0.337 0.000 1.450 186 G CA -0.232 45.018 45.100 0.249 0.000 0.790 186 G HN 0.333 nan 8.290 nan 0.000 0.496 187 V N 0.379 120.413 119.914 0.202 0.000 2.733 187 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 187 V C -1.480 174.702 176.094 0.147 0.000 1.084 187 V CA -0.783 61.573 62.300 0.093 0.000 0.905 187 V CB 1.794 33.517 31.823 -0.168 0.000 1.010 187 V HN 0.900 nan 8.190 nan 0.000 0.424 188 Y N 3.019 123.386 120.300 0.111 0.000 2.377 188 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 188 Y C 0.054 175.947 175.900 -0.011 0.000 1.011 188 Y CA -0.033 58.123 58.100 0.095 0.000 1.093 188 Y CB 1.994 40.624 38.460 0.284 0.000 1.201 188 Y HN 0.680 nan 8.280 nan 0.000 0.455 189 S N 4.431 119.608 115.700 -0.872 0.000 2.546 189 S HA 0.297 4.766 4.470 -0.000 0.000 0.274 189 S C -0.257 173.904 174.600 -0.732 0.000 1.121 189 S CA -0.950 56.882 58.200 -0.613 0.000 0.887 189 S CB 2.009 65.022 63.200 -0.311 0.000 1.094 189 S HN 0.874 nan 8.310 nan 0.000 0.474 190 E N 0.314 120.266 120.200 -0.413 0.000 2.330 190 E HA 0.085 4.435 4.350 -0.000 0.000 0.200 190 E C 0.210 176.730 176.600 -0.133 0.000 0.922 190 E CA 0.275 56.536 56.400 -0.231 0.000 0.935 190 E CB 0.547 30.203 29.700 -0.073 0.000 0.917 190 E HN 0.580 nan 8.360 nan 0.000 0.491 191 V N 1.722 121.567 119.914 -0.114 0.000 2.353 191 V HA 0.285 4.405 4.120 -0.000 0.000 0.264 191 V C -0.011 176.041 176.094 -0.070 0.000 1.049 191 V CA -1.021 61.239 62.300 -0.067 0.000 0.896 191 V CB 0.541 32.342 31.823 -0.038 0.000 1.025 191 V HN -0.019 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.666 118.700 -0.057 0.000 1.763 192 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 192 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 192 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667