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_A 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 0.000 174.603 174.600 0.006 0.000 1.055 83 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 83 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 84 D N 2.849 123.254 120.400 0.009 0.000 2.411 84 D HA 0.554 5.194 4.640 0.001 0.000 0.225 84 D C 0.008 176.325 176.300 0.028 0.000 1.156 84 D CA 0.059 54.070 54.000 0.018 0.000 0.874 84 D CB 1.144 41.956 40.800 0.019 0.000 1.034 84 D HN 0.739 nan 8.370 nan 0.000 0.502 85 A N 4.355 127.189 122.820 0.023 0.000 2.366 85 A HA 0.360 4.680 4.320 0.001 0.000 0.272 85 A C 0.081 177.683 177.584 0.031 0.000 1.135 85 A CA -0.414 51.638 52.037 0.024 0.000 0.804 85 A CB 0.577 19.586 19.000 0.014 0.000 1.064 85 A HN 0.643 nan 8.150 nan 0.000 0.499 86 K N 2.367 122.789 120.400 0.037 0.000 2.443 86 K HA 0.505 4.826 4.320 0.001 0.000 0.252 86 K C -0.821 175.805 176.600 0.042 0.000 0.933 86 K CA -0.547 55.771 56.287 0.051 0.000 0.792 86 K CB 1.395 33.949 32.500 0.091 0.000 1.185 86 K HN 0.787 nan 8.250 nan 0.000 0.425 87 R N 3.289 123.810 120.500 0.036 0.000 2.393 87 R HA 0.480 4.820 4.340 0.001 0.000 0.310 87 R C -0.889 175.434 176.300 0.038 0.000 0.968 87 R CA -0.703 55.413 56.100 0.027 0.000 0.867 87 R CB 0.973 31.279 30.300 0.010 0.000 1.124 87 R HN 0.419 nan 8.270 nan 0.000 0.450 88 I N 1.408 122.006 120.570 0.047 0.000 2.509 88 I HA 0.166 4.336 4.170 0.001 0.000 0.293 88 I C 0.083 176.216 176.117 0.027 0.000 1.020 88 I CA -0.549 60.791 61.300 0.066 0.000 1.088 88 I CB 2.003 40.086 38.000 0.139 0.000 1.267 88 I HN 0.441 nan 8.210 nan 0.000 0.430 89 E N 2.956 123.165 120.200 0.015 0.000 2.414 89 E HA 0.382 4.732 4.350 0.001 0.000 0.263 89 E C 0.077 176.564 176.600 -0.189 0.000 1.000 89 E CA -0.028 56.296 56.400 -0.127 0.000 0.914 89 E CB 0.720 30.355 29.700 -0.109 0.000 0.948 89 E HN 0.805 nan 8.360 nan 0.000 0.444 90 G N 2.062 110.619 108.800 -0.406 0.000 2.441 90 G HA2 0.623 4.583 3.960 0.001 0.000 0.334 90 G HA3 0.623 4.583 3.960 0.001 0.000 0.334 90 G C -1.146 173.403 174.900 -0.585 0.000 1.161 90 G CA -0.402 44.536 45.100 -0.269 0.000 0.935 90 G HN 0.352 nan 8.290 nan 0.000 0.488 91 F N -1.254 118.688 119.950 -0.013 0.000 2.745 91 F HA 0.684 5.212 4.527 0.001 0.000 0.316 91 F C 0.191 175.985 175.800 -0.009 0.000 1.155 91 F CA -0.905 57.089 58.000 -0.010 0.000 0.937 91 F CB 2.062 41.056 39.000 -0.011 0.000 1.361 91 F HN 0.644 nan 8.300 nan 0.000 0.472 92 T N -0.182 114.504 114.554 0.220 0.000 2.900 92 T HA 0.755 5.106 4.350 0.001 0.000 0.295 92 T C -1.762 172.991 174.700 0.088 0.000 1.044 92 T CA -0.687 61.483 62.100 0.117 0.000 0.995 92 T CB 1.960 70.873 68.868 0.075 0.000 1.072 92 T HN 0.686 nan 8.240 nan 0.000 0.473 93 L N 1.569 122.821 121.223 0.048 0.000 2.349 93 L HA 0.851 5.191 4.340 0.001 0.000 0.278 93 L C -0.697 176.181 176.870 0.014 0.000 0.996 93 L CA 0.019 54.865 54.840 0.010 0.000 0.825 93 L CB 1.738 43.776 42.059 -0.034 0.000 1.243 93 L HN 0.927 nan 8.230 nan 0.000 0.412 94 S N 2.940 118.647 115.700 0.011 0.000 2.543 94 S HA 0.439 4.909 4.470 0.001 0.000 0.273 94 S C -0.856 173.748 174.600 0.007 0.000 1.152 94 S CA -0.494 57.713 58.200 0.013 0.000 0.910 94 S CB 1.077 64.289 63.200 0.020 0.000 1.105 94 S HN 0.754 nan 8.310 nan 0.000 0.465 95 E N 2.309 122.513 120.200 0.006 0.000 2.539 95 E HA -0.242 4.109 4.350 0.001 0.000 0.253 95 E C -0.355 176.245 176.600 -0.000 0.000 1.145 95 E CA 1.031 57.433 56.400 0.004 0.000 0.738 95 E CB -1.600 28.104 29.700 0.006 0.000 1.308 95 E HN 0.867 nan 8.360 nan 0.000 0.409 96 E N -1.982 118.215 120.200 -0.005 0.000 2.868 96 E HA -0.230 4.121 4.350 0.001 0.000 0.278 96 E C -0.180 176.413 176.600 -0.012 0.000 1.009 96 E CA 1.060 57.453 56.400 -0.012 0.000 0.856 96 E CB -1.179 28.516 29.700 -0.009 0.000 1.428 96 E HN 0.476 nan 8.360 nan 0.000 0.423 97 I N 1.377 121.944 120.570 -0.005 0.000 2.418 97 I HA 0.257 4.427 4.170 0.001 0.000 0.287 97 I C -0.207 175.913 176.117 0.006 0.000 1.008 97 I CA -1.077 60.223 61.300 0.000 0.000 1.104 97 I CB 1.258 39.262 38.000 0.008 0.000 1.264 97 I HN -0.040 nan 8.210 nan 0.000 0.438 98 L N 7.885 129.109 121.223 0.001 0.000 2.305 98 L HA 0.445 4.785 4.340 0.001 0.000 0.281 98 L C -0.519 176.395 176.870 0.075 0.000 1.085 98 L CA 0.257 55.104 54.840 0.011 0.000 0.813 98 L CB 0.570 42.594 42.059 -0.058 0.000 1.157 98 L HN 0.511 nan 8.230 nan 0.000 0.436 99 K N 2.647 123.129 120.400 0.137 0.000 2.482 99 K HA 0.492 4.813 4.320 0.001 0.000 0.251 99 K C -0.602 176.136 176.600 0.230 0.000 0.936 99 K CA -0.505 55.873 56.287 0.152 0.000 0.791 99 K CB 1.419 33.969 32.500 0.083 0.000 1.213 99 K HN 0.799 nan 8.250 nan 0.000 0.428 100 S N 1.889 117.704 115.700 0.191 0.000 2.568 100 S HA 0.131 4.602 4.470 0.001 0.000 0.282 100 S C -0.086 174.458 174.600 -0.093 0.000 1.338 100 S CA -0.137 58.050 58.200 -0.021 0.000 1.045 100 S CB 1.022 64.173 63.200 -0.082 0.000 0.873 100 S HN 0.704 nan 8.310 nan 0.000 0.516 101 D N -0.176 120.088 120.400 -0.226 0.000 2.812 101 D HA 0.336 4.977 4.640 0.001 0.000 0.318 101 D C -1.245 174.956 176.300 -0.165 0.000 1.234 101 D CA -0.856 53.064 54.000 -0.133 0.000 0.989 101 D CB 0.922 41.685 40.800 -0.060 0.000 1.442 101 D HN 0.610 nan 8.370 nan 0.000 0.537 102 K N 0.861 121.202 120.400 -0.099 0.000 2.518 102 K HA 0.082 4.402 4.320 0.001 0.000 0.276 102 K C 0.104 176.640 176.600 -0.107 0.000 0.974 102 K CA 0.001 56.236 56.287 -0.086 0.000 0.986 102 K CB 0.277 32.746 32.500 -0.050 0.000 0.901 102 K HN 0.247 nan 8.250 nan 0.000 0.497 103 Q N 1.386 121.129 119.800 -0.094 0.000 2.454 103 Q HA 0.126 4.466 4.340 0.001 0.000 0.247 103 Q C -0.468 175.505 176.000 -0.045 0.000 1.028 103 Q CA -0.194 55.560 55.803 -0.082 0.000 0.910 103 Q CB 0.630 29.331 28.738 -0.062 0.000 1.276 103 Q HN 0.302 nan 8.270 nan 0.000 0.489 104 L N 0.367 121.578 121.223 -0.020 0.000 2.346 104 L HA 0.333 4.673 4.340 0.001 0.000 0.276 104 L C -0.505 176.369 176.870 0.007 0.000 1.006 104 L CA -0.109 54.731 54.840 -0.001 0.000 0.817 104 L CB 2.147 44.224 42.059 0.030 0.000 1.272 104 L HN 0.560 nan 8.230 nan 0.000 0.421 105 S N 3.708 119.401 115.700 -0.012 0.000 2.422 105 S HA 0.776 5.246 4.470 0.001 0.000 0.298 105 S C -0.787 173.784 174.600 -0.049 0.000 1.118 105 S CA -0.415 57.775 58.200 -0.015 0.000 1.083 105 S CB 0.369 63.560 63.200 -0.015 0.000 0.971 105 S HN 0.461 nan 8.310 nan 0.000 0.478 106 V N 4.075 123.958 119.914 -0.051 0.000 3.040 106 V HA 0.485 4.605 4.120 0.001 0.000 0.312 106 V C -0.503 175.569 176.094 -0.036 0.000 1.115 106 V CA -1.012 61.187 62.300 -0.168 0.000 0.998 106 V CB 2.206 33.869 31.823 -0.268 0.000 1.042 106 V HN 0.853 nan 8.190 nan 0.000 0.433 107 D N 1.537 121.971 120.400 0.058 0.000 2.210 107 D HA 0.428 5.069 4.640 0.001 0.000 0.249 107 D C 0.841 177.231 176.300 0.150 0.000 1.078 107 D CA 0.128 54.221 54.000 0.156 0.000 0.875 107 D CB 2.293 43.215 40.800 0.203 0.000 1.175 107 D HN 0.626 nan 8.370 nan 0.000 0.440 108 A N 3.718 126.598 122.820 0.101 0.000 2.131 108 A HA -0.182 4.139 4.320 0.001 0.000 0.220 108 A C 1.828 179.430 177.584 0.031 0.000 1.158 108 A CA 1.170 53.280 52.037 0.121 0.000 0.665 108 A CB -0.383 18.678 19.000 0.102 0.000 0.795 108 A HN 0.743 nan 8.150 nan 0.000 0.460 109 Q N -1.814 117.960 119.800 -0.042 0.000 2.437 109 Q HA -0.092 4.249 4.340 0.001 0.000 0.210 109 Q C 1.053 176.857 176.000 -0.326 0.000 0.972 109 Q CA 0.793 56.501 55.803 -0.159 0.000 0.903 109 Q CB -0.177 28.440 28.738 -0.202 0.000 0.967 109 Q HN 0.807 nan 8.270 nan 0.000 0.486 110 F N -0.871 118.742 119.950 -0.563 0.000 2.407 110 F HA -0.052 4.475 4.527 0.000 0.000 0.299 110 F C 0.210 175.405 175.800 -1.008 0.000 1.097 110 F CA 0.653 58.090 58.000 -0.940 0.000 1.422 110 F CB 0.402 38.474 39.000 -1.546 0.000 1.067 110 F HN -0.091 nan 8.300 nan 0.000 0.539 111 F N -0.646 119.322 119.950 0.029 0.000 2.477 111 F HA 0.240 4.767 4.527 0.000 0.000 0.335 111 F C 1.301 177.093 175.800 -0.014 0.000 1.130 111 F CA -0.894 57.102 58.000 -0.007 0.000 0.948 111 F CB 1.028 40.019 39.000 -0.015 0.000 1.154 111 F HN -0.246 nan 8.300 nan 0.000 0.439 112 T N -0.658 113.974 114.554 0.130 0.000 2.737 112 T HA -0.073 4.277 4.350 0.001 0.000 0.265 112 T C 0.610 175.360 174.700 0.083 0.000 1.038 112 T CA 0.838 62.979 62.100 0.069 0.000 1.144 112 T CB -0.253 68.641 68.868 0.043 0.000 0.866 112 T HN 0.261 nan 8.240 nan 0.000 0.434 113 K N 2.327 122.785 120.400 0.096 0.000 2.098 113 K HA 0.525 4.846 4.320 0.001 0.000 0.261 113 K C -2.907 173.741 176.600 0.079 0.000 0.987 113 K CA -2.390 53.935 56.287 0.064 0.000 0.916 113 K CB 0.211 32.732 32.500 0.036 0.000 1.039 113 K HN 0.097 nan 8.250 nan 0.000 0.455 114 P HA 0.026 nan 4.420 nan 0.000 0.271 114 P C -1.087 176.196 177.300 -0.028 0.000 1.220 114 P CA -0.368 62.756 63.100 0.041 0.000 0.768 114 P CB 0.425 32.142 31.700 0.028 0.000 0.848 115 L N 4.391 125.559 121.223 -0.092 0.000 2.360 115 L HA 0.225 4.565 4.340 0.001 0.000 0.265 115 L C 1.285 178.069 176.870 -0.143 0.000 1.066 115 L CA 0.314 55.002 54.840 -0.254 0.000 0.929 115 L CB -0.380 41.226 42.059 -0.756 0.000 1.306 115 L HN 0.434 nan 8.230 nan 0.000 0.434 116 T N -0.178 114.329 114.554 -0.078 0.000 2.684 116 T HA 0.010 4.361 4.350 0.001 0.000 0.253 116 T C 0.646 175.327 174.700 -0.031 0.000 1.057 116 T CA 0.476 62.554 62.100 -0.036 0.000 1.162 116 T CB -0.218 68.640 68.868 -0.016 0.000 0.868 116 T HN 0.394 nan 8.240 nan 0.000 0.409 117 D N 2.223 122.607 120.400 -0.027 0.000 2.468 117 D HA 0.537 5.178 4.640 0.001 0.000 0.218 117 D C -0.031 176.258 176.300 -0.018 0.000 1.155 117 D CA -0.121 53.875 54.000 -0.006 0.000 0.924 117 D CB 0.207 41.011 40.800 0.007 0.000 1.029 117 D HN 0.621 nan 8.370 nan 0.000 0.515 118 G N 2.119 110.913 108.800 -0.011 0.000 2.511 118 G HA2 0.686 4.647 3.960 0.001 0.000 0.318 118 G HA3 0.686 4.647 3.960 0.001 0.000 0.318 118 G C -0.560 174.396 174.900 0.093 0.000 1.210 118 G CA -0.674 44.419 45.100 -0.012 0.000 0.969 118 G HN 0.370 nan 8.290 nan 0.000 0.484 119 M N 0.222 119.884 119.600 0.105 0.000 2.591 119 M HA 0.618 5.098 4.480 0.001 0.000 0.306 119 M C -0.462 175.949 176.300 0.186 0.000 1.190 119 M CA -0.843 54.597 55.300 0.233 0.000 0.889 119 M CB 2.842 35.459 32.600 0.028 0.000 1.728 119 M HN 0.584 nan 8.290 nan 0.000 0.458 120 A N 2.942 125.910 122.820 0.246 0.000 2.323 120 A HA 0.753 5.074 4.320 0.001 0.000 0.305 120 A C -1.166 176.492 177.584 0.123 0.000 1.275 120 A CA -0.503 51.564 52.037 0.051 0.000 0.804 120 A CB 0.209 19.246 19.000 0.061 0.000 1.152 120 A HN 0.677 nan 8.150 nan 0.000 0.487 121 I N 1.961 122.546 120.570 0.025 0.000 2.330 121 I HA 0.358 4.528 4.170 0.001 0.000 0.289 121 I C 0.520 176.689 176.117 0.086 0.000 1.001 121 I CA -0.220 61.130 61.300 0.083 0.000 1.193 121 I CB 1.530 39.532 38.000 0.004 0.000 1.345 121 I HN 0.674 nan 8.210 nan 0.000 0.461 122 R N 4.784 125.338 120.500 0.089 0.000 2.210 122 R HA 0.566 4.907 4.340 0.001 0.000 0.338 122 R C -0.651 175.709 176.300 0.100 0.000 1.062 122 R CA 0.162 56.310 56.100 0.080 0.000 0.902 122 R CB 0.577 30.914 30.300 0.061 0.000 1.050 122 R HN 0.602 nan 8.270 nan 0.000 0.461 123 S N 4.230 120.017 115.700 0.145 0.000 2.736 123 S HA 0.152 4.623 4.470 0.001 0.000 0.285 123 S C -1.210 173.472 174.600 0.136 0.000 1.163 123 S CA -0.490 57.785 58.200 0.126 0.000 1.025 123 S CB 0.440 63.698 63.200 0.097 0.000 1.030 123 S HN 0.852 nan 8.310 nan 0.000 0.486 124 E N 2.977 123.225 120.200 0.081 0.000 2.230 124 E HA -0.231 4.120 4.350 0.001 0.000 0.206 124 E C 0.815 177.444 176.600 0.048 0.000 1.309 124 E CA 0.613 57.050 56.400 0.062 0.000 0.697 124 E CB -2.423 27.315 29.700 0.064 0.000 1.146 124 E HN 1.819 nan 8.360 nan 0.000 0.363 125 G N 0.190 109.013 108.800 0.038 0.000 2.155 125 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 125 G HA3 -0.360 3.600 3.960 0.001 0.000 0.257 125 G C 0.070 174.957 174.900 -0.022 0.000 0.983 125 G CA 1.031 46.138 45.100 0.012 0.000 0.676 125 G HN 0.536 nan 8.290 nan 0.000 0.528 126 K N -0.714 119.684 120.400 -0.003 0.000 2.482 126 K HA 0.744 5.064 4.320 0.001 0.000 0.257 126 K C -0.713 175.859 176.600 -0.047 0.000 0.969 126 K CA -1.204 55.028 56.287 -0.092 0.000 0.842 126 K CB 1.929 34.301 32.500 -0.213 0.000 1.359 126 K HN -0.014 nan 8.250 nan 0.000 0.441 127 I N 2.537 123.039 120.570 -0.113 0.000 2.389 127 I HA 0.285 4.456 4.170 0.001 0.000 0.288 127 I C -0.886 174.951 176.117 -0.467 0.000 0.999 127 I CA -0.783 60.396 61.300 -0.201 0.000 1.129 127 I CB 0.633 38.490 38.000 -0.238 0.000 1.288 127 I HN 0.537 nan 8.210 nan 0.000 0.444 128 Y N 5.584 125.675 120.300 -0.349 0.000 2.330 128 Y HA 0.447 4.998 4.550 0.000 0.000 0.336 128 Y C -0.202 175.429 175.900 -0.448 0.000 1.036 128 Y CA -0.423 57.507 58.100 -0.283 0.000 1.125 128 Y CB 1.317 39.704 38.460 -0.123 0.000 1.194 128 Y HN 0.300 nan 8.280 nan 0.000 0.469 129 F N 2.878 122.940 119.950 0.188 0.000 2.385 129 F HA 0.512 5.039 4.527 0.000 0.000 0.360 129 F C -0.275 175.541 175.800 0.027 0.000 1.122 129 F CA -0.873 57.199 58.000 0.120 0.000 1.090 129 F CB 0.735 39.874 39.000 0.231 0.000 1.150 129 F HN 0.080 nan 8.300 nan 0.000 0.472 130 V N 2.824 122.788 119.914 0.083 0.000 2.581 130 V HA 0.258 4.378 4.120 0.001 0.000 0.303 130 V C -0.539 175.506 176.094 -0.081 0.000 1.041 130 V CA -0.890 61.392 62.300 -0.030 0.000 0.907 130 V CB 2.037 33.820 31.823 -0.067 0.000 0.994 130 V HN 0.627 nan 8.190 nan 0.000 0.442 131 D N 3.141 123.456 120.400 -0.141 0.000 2.373 131 D HA 0.267 4.908 4.640 0.001 0.000 0.227 131 D C 0.641 176.884 176.300 -0.095 0.000 1.091 131 D CA -0.417 53.502 54.000 -0.134 0.000 0.840 131 D CB 1.500 42.204 40.800 -0.160 0.000 1.060 131 D HN 0.467 nan 8.370 nan 0.000 0.502 132 K N 1.834 122.208 120.400 -0.043 0.000 2.288 132 K HA -0.080 4.241 4.320 0.001 0.000 0.201 132 K C 1.555 178.175 176.600 0.034 0.000 1.048 132 K CA 0.681 56.969 56.287 0.002 0.000 0.956 132 K CB 0.396 32.900 32.500 0.008 0.000 0.746 132 K HN 0.335 nan 8.250 nan 0.000 0.461 133 Q N 0.164 119.971 119.800 0.012 0.000 2.389 133 Q HA 0.120 4.460 4.340 0.001 0.000 0.204 133 Q C 0.348 176.386 176.000 0.062 0.000 0.944 133 Q CA 0.246 56.069 55.803 0.032 0.000 0.908 133 Q CB -0.049 28.696 28.738 0.011 0.000 1.002 133 Q HN 0.232 nan 8.270 nan 0.000 0.493 134 A N 1.738 124.589 122.820 0.052 0.000 2.561 134 A HA 0.181 4.501 4.320 0.001 0.000 0.234 134 A C 0.334 178.093 177.584 0.292 0.000 1.055 134 A CA 0.199 52.298 52.037 0.104 0.000 0.756 134 A CB 0.121 19.064 19.000 -0.095 0.000 0.986 134 A HN 0.284 nan 8.150 nan 0.000 0.505 135 S N 2.391 118.246 115.700 0.259 0.000 2.541 135 S HA 0.531 5.001 4.470 0.001 0.000 0.283 135 S C 0.032 174.821 174.600 0.314 0.000 1.196 135 S CA -0.844 57.490 58.200 0.223 0.000 1.062 135 S CB 0.984 64.259 63.200 0.124 0.000 1.009 135 S HN 0.761 nan 8.310 nan 0.000 0.502 136 L N 3.131 124.421 121.223 0.112 0.000 2.640 136 L HA 0.161 4.502 4.340 0.001 0.000 0.280 136 L C 0.247 177.179 176.870 0.105 0.000 1.229 136 L CA 0.657 55.454 54.840 -0.071 0.000 0.919 136 L CB 0.084 42.008 42.059 -0.225 0.000 1.168 136 L HN 1.096 nan 8.230 nan 0.000 0.496 137 S N 2.564 118.409 115.700 0.242 0.000 2.552 137 S HA 0.294 4.764 4.470 0.001 0.000 0.272 137 S C -1.252 173.527 174.600 0.298 0.000 1.150 137 S CA -1.237 57.099 58.200 0.226 0.000 0.849 137 S CB 1.436 64.775 63.200 0.231 0.000 1.113 137 S HN 0.540 nan 8.310 nan 0.000 0.458 138 D N 1.173 121.680 120.400 0.177 0.000 2.533 138 D HA 0.519 5.159 4.640 0.001 0.000 0.236 138 D C 0.763 177.218 176.300 0.257 0.000 1.137 138 D CA 2.037 56.144 54.000 0.178 0.000 0.867 138 D CB 0.801 41.660 40.800 0.098 0.000 1.170 138 D HN 1.108 nan 8.370 nan 0.000 0.474 139 G N 0.433 109.420 108.800 0.312 0.000 2.345 139 G HA2 0.215 4.175 3.960 0.001 0.000 0.285 139 G HA3 0.215 4.175 3.960 0.001 0.000 0.285 139 G C -1.772 173.313 174.900 0.307 0.000 1.297 139 G CA -0.973 44.276 45.100 0.249 0.000 0.875 139 G HN 0.396 nan 8.290 nan 0.000 0.506 140 L N 0.266 121.557 121.223 0.113 0.000 2.281 140 L HA 0.803 5.144 4.340 0.001 0.000 0.285 140 L C -1.065 175.780 176.870 -0.042 0.000 1.074 140 L CA -0.498 54.403 54.840 0.100 0.000 0.817 140 L CB 0.313 42.414 42.059 0.070 0.000 1.168 140 L HN 0.523 nan 8.230 nan 0.000 0.434 141 W N 4.576 125.874 121.300 -0.004 0.000 2.882 141 W HA 0.533 5.194 4.660 0.001 0.000 0.345 141 W C -1.020 175.459 176.519 -0.066 0.000 1.125 141 W CA -0.768 56.563 57.345 -0.024 0.000 1.167 141 W CB 1.485 30.933 29.460 -0.020 0.000 1.431 141 W HN 0.237 nan 8.180 nan 0.000 0.543 142 L N 4.204 125.534 121.223 0.179 0.000 2.257 142 L HA 0.711 5.052 4.340 0.001 0.000 0.290 142 L C -0.372 176.558 176.870 0.099 0.000 1.044 142 L CA -0.673 54.189 54.840 0.036 0.000 0.810 142 L CB 0.058 42.089 42.059 -0.046 0.000 1.193 142 L HN 0.287 nan 8.230 nan 0.000 0.425 143 V N 1.311 121.252 119.914 0.046 0.000 3.126 143 V HA 0.746 4.867 4.120 0.001 0.000 0.314 143 V C -1.226 174.870 176.094 0.004 0.000 1.138 143 V CA -0.753 61.570 62.300 0.038 0.000 1.034 143 V CB 2.066 33.913 31.823 0.039 0.000 1.075 143 V HN 0.732 nan 8.190 nan 0.000 0.442 144 D N 1.246 121.647 120.400 0.001 0.000 2.505 144 D HA 0.526 5.166 4.640 0.001 0.000 0.250 144 D C -0.955 175.343 176.300 -0.004 0.000 1.164 144 D CA -0.291 53.703 54.000 -0.008 0.000 0.870 144 D CB 1.218 42.009 40.800 -0.015 0.000 1.160 144 D HN 0.692 nan 8.370 nan 0.000 0.549 145 I N 3.047 123.617 120.570 0.001 0.000 2.382 145 I HA 0.199 4.369 4.170 0.001 0.000 0.285 145 I C 0.326 176.429 176.117 -0.023 0.000 1.007 145 I CA -0.620 60.678 61.300 -0.003 0.000 1.142 145 I CB 1.145 39.160 38.000 0.024 0.000 1.289 145 I HN 0.395 nan 8.210 nan 0.000 0.453 146 E N 4.677 124.859 120.200 -0.030 0.000 2.269 146 E HA -0.285 4.065 4.350 0.001 0.000 0.223 146 E C 1.173 177.757 176.600 -0.027 0.000 1.244 146 E CA 0.668 57.048 56.400 -0.034 0.000 0.713 146 E CB -0.999 28.671 29.700 -0.049 0.000 1.178 146 E HN 1.201 nan 8.360 nan 0.000 0.370 147 G N -1.297 107.490 108.800 -0.021 0.000 2.284 147 G HA2 -0.353 3.607 3.960 0.001 0.000 0.247 147 G HA3 -0.353 3.607 3.960 0.001 0.000 0.247 147 G C 0.398 175.289 174.900 -0.016 0.000 1.012 147 G CA 0.134 45.224 45.100 -0.017 0.000 0.618 147 G HN 1.049 nan 8.290 nan 0.000 0.521 148 A N 1.250 124.061 122.820 -0.016 0.000 2.366 148 A HA 0.677 4.997 4.320 0.001 0.000 0.272 148 A C 0.268 177.844 177.584 -0.013 0.000 1.135 148 A CA -0.203 51.826 52.037 -0.013 0.000 0.804 148 A CB 0.354 19.349 19.000 -0.009 0.000 1.064 148 A HN 0.547 nan 8.150 nan 0.000 0.499 149 I N 2.537 123.095 120.570 -0.021 0.000 2.359 149 I HA 0.534 4.705 4.170 0.001 0.000 0.294 149 I C 0.589 176.682 176.117 -0.041 0.000 0.987 149 I CA 0.312 61.592 61.300 -0.034 0.000 1.225 149 I CB 0.962 38.931 38.000 -0.051 0.000 1.366 149 I HN 0.833 nan 8.210 nan 0.000 0.466 150 S N 7.060 122.733 115.700 -0.046 0.000 2.615 150 S HA 0.622 5.093 4.470 0.001 0.000 0.269 150 S C -1.345 173.202 174.600 -0.087 0.000 1.161 150 S CA -0.857 57.305 58.200 -0.064 0.000 0.817 150 S CB 1.987 65.172 63.200 -0.026 0.000 1.131 150 S HN 0.260 nan 8.310 nan 0.000 0.467 151 I N 2.447 122.932 120.570 -0.141 0.000 2.312 151 I HA 0.579 4.750 4.170 0.001 0.000 0.290 151 I C -0.040 176.041 176.117 -0.060 0.000 1.008 151 I CA -0.340 60.858 61.300 -0.170 0.000 1.226 151 I CB 0.978 38.729 38.000 -0.416 0.000 1.371 151 I HN 0.613 nan 8.210 nan 0.000 0.468 152 R N 3.552 124.061 120.500 0.014 0.000 2.771 152 R HA 0.365 4.705 4.340 0.001 0.000 0.274 152 R C -0.591 175.763 176.300 0.090 0.000 0.987 152 R CA -1.100 55.017 56.100 0.028 0.000 0.908 152 R CB 1.977 32.274 30.300 -0.006 0.000 1.213 152 R HN 0.481 nan 8.270 nan 0.000 0.468 153 E N 2.627 122.864 120.200 0.062 0.000 2.152 153 E HA 0.259 4.610 4.350 0.001 0.000 0.285 153 E C -0.856 175.796 176.600 0.086 0.000 1.043 153 E CA -0.139 56.324 56.400 0.105 0.000 0.839 153 E CB 0.397 30.146 29.700 0.081 0.000 1.069 153 E HN 0.402 nan 8.360 nan 0.000 0.399 154 L N 4.338 125.642 121.223 0.134 0.000 2.317 154 L HA 0.543 4.883 4.340 0.001 0.000 0.281 154 L C -0.398 176.508 176.870 0.059 0.000 1.024 154 L CA -0.835 54.030 54.840 0.042 0.000 0.810 154 L CB 1.932 43.934 42.059 -0.094 0.000 1.240 154 L HN 0.574 nan 8.230 nan 0.000 0.427 155 T N 1.913 116.493 114.554 0.044 0.000 2.949 155 T HA 0.271 4.621 4.350 0.001 0.000 0.300 155 T C -0.377 174.336 174.700 0.023 0.000 0.988 155 T CA -0.878 61.247 62.100 0.041 0.000 0.993 155 T CB 1.404 70.294 68.868 0.036 0.000 0.984 155 T HN 0.393 nan 8.240 nan 0.000 0.442 156 K N 3.047 123.448 120.400 0.001 0.000 2.401 156 K HA 0.439 4.759 4.320 0.001 0.000 0.278 156 K C -0.424 176.179 176.600 0.005 0.000 1.018 156 K CA -0.169 56.113 56.287 -0.008 0.000 0.981 156 K CB 0.732 33.222 32.500 -0.016 0.000 0.933 156 K HN 0.447 nan 8.250 nan 0.000 0.477 157 L N 3.853 125.080 121.223 0.008 0.000 2.323 157 L HA 0.460 4.801 4.340 0.001 0.000 0.265 157 L C -2.083 174.791 176.870 0.006 0.000 1.012 157 L CA -2.527 52.321 54.840 0.012 0.000 0.820 157 L CB 1.996 44.072 42.059 0.029 0.000 1.334 157 L HN 0.525 nan 8.230 nan 0.000 0.427 158 P HA 0.082 nan 4.420 nan 0.000 0.268 158 P C 0.336 177.638 177.300 0.003 0.000 1.204 158 P CA 0.464 63.566 63.100 0.003 0.000 0.768 158 P CB 0.949 32.651 31.700 0.003 0.000 0.842 159 G N 3.218 112.018 108.800 -0.000 0.000 2.167 159 G HA2 -0.200 3.760 3.960 0.001 0.000 0.194 159 G HA3 -0.200 3.760 3.960 0.001 0.000 0.194 159 G C 0.347 175.245 174.900 -0.004 0.000 1.027 159 G CA -0.439 44.660 45.100 -0.001 0.000 0.717 159 G HN 0.565 nan 8.290 nan 0.000 0.501 160 R N -1.668 118.827 120.500 -0.008 0.000 3.416 160 R HA -0.170 4.170 4.340 0.001 0.000 0.263 160 R C 0.620 176.912 176.300 -0.013 0.000 1.053 160 R CA 1.870 57.961 56.100 -0.015 0.000 0.705 160 R CB -1.592 28.697 30.300 -0.017 0.000 1.124 160 R HN 0.764 nan 8.270 nan 0.000 0.444 161 K N -0.174 120.223 120.400 -0.005 0.000 2.185 161 K HA 0.713 5.033 4.320 0.001 0.000 0.240 161 K C 0.086 176.688 176.600 0.003 0.000 0.983 161 K CA -0.693 55.597 56.287 0.005 0.000 0.873 161 K CB 1.219 33.730 32.500 0.018 0.000 1.118 161 K HN 0.013 nan 8.250 nan 0.000 0.441 162 L N 1.262 122.493 121.223 0.014 0.000 2.408 162 L HA 0.329 4.670 4.340 0.001 0.000 0.268 162 L C -0.783 176.099 176.870 0.019 0.000 0.986 162 L CA -0.920 53.923 54.840 0.005 0.000 0.820 162 L CB 1.875 43.916 42.059 -0.031 0.000 1.303 162 L HN 0.645 nan 8.230 nan 0.000 0.411 163 H N 3.120 122.148 119.070 -0.070 0.000 2.517 163 H HA 0.449 5.005 4.556 0.001 0.000 0.317 163 H C -1.499 173.714 175.328 -0.192 0.000 1.080 163 H CA -0.409 55.573 56.048 -0.110 0.000 1.301 163 H CB 1.728 31.442 29.762 -0.079 0.000 1.425 163 H HN 0.243 nan 8.280 nan 0.000 0.471 164 V N 5.122 124.615 119.914 -0.702 0.000 2.334 164 V HA 0.522 4.643 4.120 0.001 0.000 0.281 164 V C 0.116 175.779 176.094 -0.718 0.000 1.016 164 V CA -0.537 61.356 62.300 -0.677 0.000 0.832 164 V CB 0.731 31.964 31.823 -0.984 0.000 0.999 164 V HN 0.897 nan 8.190 nan 0.000 0.439 165 A N 3.237 125.882 122.820 -0.291 0.000 2.386 165 A HA 0.975 5.296 4.320 0.001 0.000 0.308 165 A C 0.918 178.449 177.584 -0.088 0.000 1.128 165 A CA 0.110 52.054 52.037 -0.155 0.000 0.789 165 A CB 1.799 20.829 19.000 0.051 0.000 1.325 165 A HN 1.670 nan 8.150 nan 0.000 0.437 166 G N -0.899 107.874 108.800 -0.045 0.000 2.617 166 G HA2 0.188 4.149 3.960 0.001 0.000 0.197 166 G HA3 0.188 4.149 3.960 0.001 0.000 0.197 166 G C 0.803 175.699 174.900 -0.006 0.000 1.017 166 G CA 0.359 45.452 45.100 -0.012 0.000 0.713 166 G HN 1.818 nan 8.290 nan 0.000 0.481 167 G N -0.124 108.666 108.800 -0.017 0.000 2.557 167 G HA2 0.506 4.467 3.960 0.001 0.000 0.292 167 G HA3 0.506 4.467 3.960 0.001 0.000 0.292 167 G C 0.858 175.770 174.900 0.021 0.000 1.237 167 G CA 0.354 45.464 45.100 0.017 0.000 0.978 167 G HN 0.257 nan 8.290 nan 0.000 0.498 168 K N -1.597 118.823 120.400 0.033 0.000 2.211 168 K HA -0.023 4.297 4.320 0.001 0.000 0.204 168 K C 0.593 177.213 176.600 0.034 0.000 1.047 168 K CA 0.917 57.223 56.287 0.031 0.000 0.935 168 K CB -0.015 32.504 32.500 0.031 0.000 0.728 168 K HN 0.219 nan 8.250 nan 0.000 0.452 169 V N 1.682 121.624 119.914 0.047 0.000 2.612 169 V HA 0.322 4.442 4.120 0.001 0.000 0.301 169 V C -2.762 173.357 176.094 0.042 0.000 1.059 169 V CA -2.156 60.175 62.300 0.052 0.000 0.886 169 V CB 2.011 33.877 31.823 0.072 0.000 1.007 169 V HN -0.024 nan 8.190 nan 0.000 0.426 170 P HA 0.526 nan 4.420 nan 0.000 0.274 170 P C -1.156 176.015 177.300 -0.215 0.000 1.246 170 P CA 0.082 63.026 63.100 -0.261 0.000 0.795 170 P CB 1.042 32.637 31.700 -0.174 0.000 1.006 171 F N -2.612 117.170 119.950 -0.280 0.000 2.779 171 F HA 0.674 5.201 4.527 0.000 0.000 0.316 171 F C -1.035 174.614 175.800 -0.252 0.000 1.164 171 F CA -1.318 56.563 58.000 -0.198 0.000 0.924 171 F CB 0.894 39.826 39.000 -0.113 0.000 1.348 171 F HN 0.223 nan 8.300 nan 0.000 0.467 172 E N 0.082 120.419 120.200 0.228 0.000 2.320 172 E HA 0.786 5.136 4.350 0.001 0.000 0.264 172 E C -1.260 175.492 176.600 0.254 0.000 0.923 172 E CA -0.568 55.920 56.400 0.147 0.000 0.796 172 E CB 2.521 32.275 29.700 0.089 0.000 1.262 172 E HN 1.020 nan 8.360 nan 0.000 0.428 173 C N -1.158 118.235 119.300 0.154 0.000 3.211 173 C HA 0.801 5.262 4.460 0.001 0.000 0.350 173 C C 0.295 175.315 174.990 0.051 0.000 1.413 173 C CA -0.812 58.267 59.018 0.101 0.000 1.203 173 C CB -0.021 27.797 27.740 0.130 0.000 1.506 173 C HN 0.825 nan 8.230 nan 0.000 0.448 174 G N -0.129 108.684 108.800 0.022 0.000 2.476 174 G HA2 0.508 4.468 3.960 0.001 0.000 0.269 174 G HA3 0.508 4.468 3.960 0.001 0.000 0.269 174 G C 0.491 175.385 174.900 -0.011 0.000 1.195 174 G CA 0.135 45.236 45.100 0.002 0.000 0.843 174 G HN 1.680 nan 8.290 nan 0.000 0.545 175 I N -0.758 119.795 120.570 -0.029 0.000 2.454 175 I HA -0.108 4.063 4.170 0.001 0.000 0.254 175 I C 1.386 177.471 176.117 -0.053 0.000 1.156 175 I CA 1.530 62.796 61.300 -0.057 0.000 1.433 175 I CB -0.032 37.924 38.000 -0.074 0.000 1.082 175 I HN 0.399 nan 8.210 nan 0.000 0.432 176 D N 0.501 120.879 120.400 -0.037 0.000 2.363 176 D HA -0.089 4.551 4.640 0.001 0.000 0.220 176 D C 0.790 177.072 176.300 -0.029 0.000 0.994 176 D CA 0.822 54.801 54.000 -0.034 0.000 0.890 176 D CB -0.073 40.711 40.800 -0.027 0.000 0.906 176 D HN 0.531 nan 8.370 nan 0.000 0.530 177 D N 0.162 120.547 120.400 -0.025 0.000 2.339 177 D HA 0.193 4.834 4.640 0.001 0.000 0.217 177 D C 0.377 176.665 176.300 -0.019 0.000 1.050 177 D CA 0.086 54.072 54.000 -0.024 0.000 0.856 177 D CB 1.187 41.973 40.800 -0.023 0.000 0.922 177 D HN 0.207 nan 8.370 nan 0.000 0.518 178 I N 0.094 120.651 120.570 -0.023 0.000 2.686 178 I HA 0.276 4.446 4.170 0.001 0.000 0.295 178 I C -1.618 174.474 176.117 -0.043 0.000 1.114 178 I CA -1.013 60.275 61.300 -0.021 0.000 1.038 178 I CB 1.962 39.956 38.000 -0.009 0.000 1.238 178 I HN -0.339 nan 8.210 nan 0.000 0.420 179 K N 5.693 126.072 120.400 -0.034 0.000 2.293 179 K HA 0.416 4.737 4.320 0.001 0.000 0.267 179 K C -0.785 175.796 176.600 -0.031 0.000 1.010 179 K CA -0.359 55.907 56.287 -0.036 0.000 0.875 179 K CB 1.211 33.698 32.500 -0.021 0.000 1.106 179 K HN 0.711 nan 8.250 nan 0.000 0.450 180 T N 2.334 116.856 114.554 -0.053 0.000 2.780 180 T HA 0.267 4.618 4.350 0.001 0.000 0.294 180 T C 1.121 175.879 174.700 0.097 0.000 0.949 180 T CA -0.825 61.271 62.100 -0.006 0.000 1.074 180 T CB 0.724 69.475 68.868 -0.195 0.000 0.910 180 T HN 0.625 nan 8.240 nan 0.000 0.501 181 L N 2.158 123.469 121.223 0.146 0.000 2.513 181 L HA 0.464 4.804 4.340 0.001 0.000 0.222 181 L C 1.355 178.305 176.870 0.133 0.000 1.096 181 L CA 0.051 54.946 54.840 0.091 0.000 0.857 181 L CB -0.276 41.784 42.059 0.001 0.000 1.026 181 L HN 1.064 nan 8.230 nan 0.000 0.469 182 G N 0.102 109.071 108.800 0.282 0.000 2.347 182 G HA2 0.156 4.116 3.960 0.001 0.000 0.303 182 G HA3 0.156 4.116 3.960 0.001 0.000 0.303 182 G C -1.768 172.976 174.900 -0.260 0.000 1.481 182 G CA -0.866 44.298 45.100 0.107 0.000 0.914 182 G HN -0.081 nan 8.290 nan 0.000 0.638 183 R N -0.071 119.912 120.500 -0.862 0.000 2.428 183 R HA 0.629 4.970 4.340 0.001 0.000 0.294 183 R C -0.057 175.923 176.300 -0.535 0.000 1.000 183 R CA -0.611 54.707 56.100 -1.304 0.000 0.960 183 R CB 1.538 30.883 30.300 -1.591 0.000 1.076 183 R HN 0.370 nan 8.270 nan 0.000 0.475 184 V N 5.903 125.591 119.914 -0.377 0.000 2.479 184 V HA -0.015 4.105 4.120 0.001 0.000 0.281 184 V C 1.190 177.251 176.094 -0.055 0.000 1.031 184 V CA 0.150 62.401 62.300 -0.082 0.000 1.038 184 V CB 1.256 33.118 31.823 0.065 0.000 0.981 184 V HN 0.789 nan 8.190 nan 0.000 0.478 185 V N 2.306 122.249 119.914 0.048 0.000 3.565 185 V HA 0.651 4.772 4.120 0.001 0.000 0.260 185 V C 0.773 176.998 176.094 0.218 0.000 1.231 185 V CA 0.849 63.201 62.300 0.087 0.000 1.100 185 V CB -0.045 31.808 31.823 0.050 0.000 0.807 185 V HN 0.878 nan 8.190 nan 0.000 0.454 186 G N -0.926 108.078 108.800 0.341 0.000 2.646 186 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 186 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 186 G C -1.982 173.203 174.900 0.476 0.000 1.445 186 G CA -0.320 45.016 45.100 0.395 0.000 0.814 186 G HN 0.264 nan 8.290 nan 0.000 0.495 187 V N 0.498 120.611 119.914 0.330 0.000 2.808 187 V HA 0.552 4.672 4.120 0.001 0.000 0.308 187 V C -1.431 174.801 176.094 0.230 0.000 1.099 187 V CA -0.783 61.585 62.300 0.113 0.000 0.920 187 V CB 1.829 33.552 31.823 -0.166 0.000 1.014 187 V HN 0.884 nan 8.190 nan 0.000 0.425 188 Y N 2.861 123.201 120.300 0.067 0.000 2.409 188 Y HA 0.786 5.336 4.550 0.001 0.000 0.339 188 Y C -0.018 175.858 175.900 -0.040 0.000 1.033 188 Y CA -0.043 58.117 58.100 0.099 0.000 1.094 188 Y CB 2.088 40.667 38.460 0.199 0.000 1.210 188 Y HN 0.614 nan 8.280 nan 0.000 0.456 189 S N 3.424 118.536 115.700 -0.979 0.000 2.540 189 S HA 0.299 4.770 4.470 0.001 0.000 0.275 189 S C -0.370 173.676 174.600 -0.924 0.000 1.123 189 S CA -0.688 57.061 58.200 -0.752 0.000 0.907 189 S CB 1.422 64.408 63.200 -0.357 0.000 1.081 189 S HN 0.897 nan 8.310 nan 0.000 0.476 190 E N 0.912 120.796 120.200 -0.526 0.000 2.413 190 E HA 0.110 4.461 4.350 0.001 0.000 0.203 190 E C 0.378 176.891 176.600 -0.145 0.000 0.957 190 E CA 0.193 56.432 56.400 -0.268 0.000 0.950 190 E CB 0.376 30.033 29.700 -0.072 0.000 0.957 190 E HN 0.447 nan 8.360 nan 0.000 0.497 191 V N 1.519 121.349 119.914 -0.140 0.000 2.320 191 V HA 0.279 4.399 4.120 0.001 0.000 0.265 191 V C -0.045 176.001 176.094 -0.080 0.000 1.048 191 V CA -1.129 61.122 62.300 -0.081 0.000 0.865 191 V CB 0.370 32.159 31.823 -0.055 0.000 1.043 191 V HN -0.028 nan 8.190 nan 0.000 0.474 192 N N 0.000 118.664 118.700 -0.061 0.000 1.763 192 N HA 0.000 4.740 4.740 0.001 0.000 0.220 192 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 192 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667