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 1m4c_1_B DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAXX XXXXXXXRDL ISNINVIVLE LKGSXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.201 58.200 0.002 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 T N 2.879 117.433 114.554 0.000 0.000 2.699 7 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 7 T C 1.548 176.249 174.700 0.002 0.000 1.036 7 T CA 1.936 64.035 62.100 -0.001 0.000 1.147 7 T CB -0.334 68.531 68.868 -0.005 0.000 0.862 7 T HN 0.438 nan 8.240 nan 0.000 0.446 8 K N 0.801 121.204 120.400 0.004 0.000 2.097 8 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 8 K C 2.407 179.018 176.600 0.017 0.000 1.050 8 K CA 0.918 57.210 56.287 0.008 0.000 0.938 8 K CB -0.097 32.407 32.500 0.008 0.000 0.718 8 K HN 0.240 nan 8.250 nan 0.000 0.442 9 K N 0.860 121.270 120.400 0.016 0.000 2.032 9 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 9 K C 1.875 178.492 176.600 0.029 0.000 1.048 9 K CA 1.834 58.134 56.287 0.022 0.000 0.927 9 K CB -0.126 32.383 32.500 0.014 0.000 0.712 9 K HN 0.029 nan 8.250 nan 0.000 0.441 10 T N 1.335 115.901 114.554 0.020 0.000 2.684 10 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 10 T C 1.852 176.569 174.700 0.029 0.000 1.036 10 T CA 1.687 63.801 62.100 0.023 0.000 1.148 10 T CB -0.197 68.678 68.868 0.012 0.000 0.863 10 T HN 0.415 nan 8.240 nan 0.000 0.436 11 Q N 0.069 119.881 119.800 0.021 0.000 2.002 11 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 11 Q C 2.374 178.395 176.000 0.036 0.000 0.988 11 Q CA 1.413 57.226 55.803 0.017 0.000 0.843 11 Q CB -0.335 28.406 28.738 0.004 0.000 0.908 11 Q HN 0.365 nan 8.270 nan 0.000 0.420 12 L N 1.185 122.440 121.223 0.053 0.000 2.043 12 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 12 L C 2.233 179.224 176.870 0.202 0.000 1.075 12 L CA 1.929 56.830 54.840 0.102 0.000 0.752 12 L CB -0.477 41.657 42.059 0.126 0.000 0.891 12 L HN 0.318 nan 8.230 nan 0.000 0.432 13 Q N -1.049 118.840 119.800 0.148 0.000 2.084 13 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 13 Q C 2.329 178.409 176.000 0.133 0.000 0.978 13 Q CA 1.725 57.614 55.803 0.142 0.000 0.844 13 Q CB -0.241 28.539 28.738 0.070 0.000 0.898 13 Q HN 0.529 nan 8.270 nan 0.000 0.426 14 L N 0.550 121.829 121.223 0.092 0.000 2.093 14 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 14 L C 2.141 179.052 176.870 0.068 0.000 1.085 14 L CA 1.153 56.041 54.840 0.081 0.000 0.755 14 L CB -0.207 41.881 42.059 0.048 0.000 0.904 14 L HN 0.228 nan 8.230 nan 0.000 0.435 15 E N -0.954 119.269 120.200 0.037 0.000 2.072 15 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 15 E C 2.061 178.631 176.600 -0.051 0.000 0.985 15 E CA 1.222 57.603 56.400 -0.031 0.000 0.801 15 E CB -0.094 29.550 29.700 -0.094 0.000 0.750 15 E HN 0.566 nan 8.360 nan 0.000 0.452 16 H N 0.156 119.237 119.070 0.018 0.000 2.321 16 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 16 H C 2.019 177.361 175.328 0.022 0.000 1.087 16 H CA 1.332 57.391 56.048 0.017 0.000 1.319 16 H CB -0.062 29.708 29.762 0.013 0.000 1.379 16 H HN 0.051 nan 8.280 nan 0.000 0.501 17 L N 0.380 121.697 121.223 0.156 0.000 1.990 17 L HA -0.166 4.173 4.340 -0.002 0.000 0.213 17 L C 2.169 179.090 176.870 0.086 0.000 1.072 17 L CA 1.409 56.311 54.840 0.103 0.000 0.755 17 L CB -0.858 41.261 42.059 0.100 0.000 0.889 17 L HN 0.294 nan 8.230 nan 0.000 0.432 18 L N -0.851 120.420 121.223 0.079 0.000 1.990 18 L HA -0.229 4.110 4.340 -0.002 0.000 0.213 18 L C 2.398 179.293 176.870 0.041 0.000 1.072 18 L CA 2.131 57.009 54.840 0.063 0.000 0.755 18 L CB -1.101 40.981 42.059 0.039 0.000 0.889 18 L HN 0.378 nan 8.230 nan 0.000 0.432 19 L N -0.135 121.100 121.223 0.020 0.000 1.990 19 L HA -0.269 4.070 4.340 -0.002 0.000 0.213 19 L C 2.236 179.124 176.870 0.030 0.000 1.072 19 L CA 2.137 56.983 54.840 0.010 0.000 0.755 19 L CB -1.014 41.035 42.059 -0.016 0.000 0.889 19 L HN 0.377 nan 8.230 nan 0.000 0.432 20 D N -0.586 119.844 120.400 0.050 0.000 2.126 20 D HA -0.249 4.390 4.640 -0.002 0.000 0.190 20 D C 2.250 178.575 176.300 0.042 0.000 1.001 20 D CA 1.961 55.990 54.000 0.049 0.000 0.841 20 D CB -0.409 40.426 40.800 0.058 0.000 0.949 20 D HN 0.335 nan 8.370 nan 0.000 0.446 21 L N 0.374 121.626 121.223 0.049 0.000 2.131 21 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 21 L C 2.515 179.410 176.870 0.042 0.000 1.092 21 L CA 1.057 55.929 54.840 0.053 0.000 0.759 21 L CB -0.353 41.748 42.059 0.070 0.000 0.903 21 L HN 0.035 nan 8.230 nan 0.000 0.435 22 Q N -0.731 119.089 119.800 0.033 0.000 2.123 22 Q HA -0.118 4.221 4.340 -0.002 0.000 0.199 22 Q C 2.349 178.354 176.000 0.007 0.000 0.966 22 Q CA 1.177 56.991 55.803 0.019 0.000 0.845 22 Q CB -0.081 28.665 28.738 0.013 0.000 0.907 22 Q HN 0.550 nan 8.270 nan 0.000 0.439 23 M N 0.095 119.700 119.600 0.008 0.000 2.175 23 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 23 M C 2.102 178.395 176.300 -0.012 0.000 1.063 23 M CA 1.272 56.570 55.300 -0.003 0.000 1.119 23 M CB -0.254 32.348 32.600 0.004 0.000 1.377 23 M HN 0.242 nan 8.290 nan 0.000 0.415 24 I N 0.110 120.682 120.570 0.003 0.000 2.252 24 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 24 I C 2.451 178.560 176.117 -0.013 0.000 1.102 24 I CA 0.856 62.157 61.300 0.001 0.000 1.385 24 I CB -0.450 37.567 38.000 0.029 0.000 1.064 24 I HN 0.265 nan 8.210 nan 0.000 0.414 25 L N 1.300 122.523 121.223 -0.000 0.000 2.056 25 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 25 L C 2.090 178.940 176.870 -0.033 0.000 1.078 25 L CA 1.892 56.730 54.840 -0.004 0.000 0.749 25 L CB -0.928 41.138 42.059 0.013 0.000 0.901 25 L HN 0.141 nan 8.230 nan 0.000 0.433 26 N N 0.353 119.031 118.700 -0.037 0.000 2.149 26 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 26 N C 1.785 177.234 175.510 -0.102 0.000 1.019 26 N CA 1.477 54.496 53.050 -0.052 0.000 0.857 26 N CB -0.789 37.676 38.487 -0.038 0.000 0.997 26 N HN 0.560 nan 8.380 nan 0.000 0.426 27 G N 0.747 109.466 108.800 -0.135 0.000 2.422 27 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.218 27 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.218 27 G C 1.664 176.275 174.900 -0.481 0.000 1.140 27 G CA 0.206 45.156 45.100 -0.250 0.000 0.775 27 G HN 0.255 nan 8.290 nan 0.000 0.545 28 I N 0.798 121.171 120.570 -0.328 0.000 2.202 28 I HA -0.183 3.986 4.170 -0.002 0.000 0.242 28 I C 2.489 178.514 176.117 -0.154 0.000 1.091 28 I CA 1.134 62.266 61.300 -0.280 0.000 1.368 28 I CB -0.414 37.583 38.000 -0.005 0.000 1.058 28 I HN 0.198 nan 8.210 nan 0.000 0.410 29 N N 0.837 119.486 118.700 -0.085 0.000 2.272 29 N HA -0.223 4.516 4.740 -0.002 0.000 0.185 29 N C 1.672 177.164 175.510 -0.030 0.000 1.014 29 N CA 0.821 53.856 53.050 -0.025 0.000 0.870 29 N CB -0.153 38.322 38.487 -0.020 0.000 0.975 29 N HN 0.304 nan 8.380 nan 0.000 0.433 30 N N 0.347 118.981 118.700 -0.110 0.000 2.331 30 N HA -0.083 4.656 4.740 -0.002 0.000 0.180 30 N C -0.196 175.318 175.510 0.006 0.000 1.019 30 N CA 0.408 53.413 53.050 -0.075 0.000 0.881 30 N CB -0.007 38.409 38.487 -0.119 0.000 0.972 30 N HN 0.262 nan 8.380 nan 0.000 0.435 31 Y N 1.615 121.928 120.300 0.023 0.000 2.812 31 Y HA -0.127 4.422 4.550 -0.001 0.000 0.348 31 Y C 1.114 177.028 175.900 0.023 0.000 1.274 31 Y CA -0.109 58.005 58.100 0.025 0.000 1.489 31 Y CB 0.500 38.979 38.460 0.032 0.000 1.348 31 Y HN -0.170 nan 8.280 nan 0.000 0.646 32 K N 2.420 122.950 120.400 0.217 0.000 2.270 32 K HA -0.007 4.312 4.320 -0.002 0.000 0.276 32 K C 0.662 177.316 176.600 0.090 0.000 1.023 32 K CA -0.491 55.862 56.287 0.110 0.000 0.955 32 K CB 0.494 33.036 32.500 0.070 0.000 0.975 32 K HN 0.677 nan 8.250 nan 0.000 0.471 33 N N 2.479 121.219 118.700 0.066 0.000 2.060 33 N HA -0.174 4.565 4.740 -0.002 0.000 0.195 33 N C -1.204 174.329 175.510 0.037 0.000 1.028 33 N CA 1.816 54.898 53.050 0.054 0.000 0.861 33 N CB -1.288 37.223 38.487 0.039 0.000 1.029 33 N HN 0.439 nan 8.380 nan 0.000 0.428 34 P HA -0.134 nan 4.420 nan 0.000 0.215 34 P C 1.546 178.843 177.300 -0.004 0.000 1.157 34 P CA 1.440 64.544 63.100 0.007 0.000 0.874 34 P CB 0.007 31.707 31.700 0.001 0.000 0.790 35 K N -0.897 119.490 120.400 -0.021 0.000 2.026 35 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 35 K C 1.962 178.543 176.600 -0.032 0.000 1.048 35 K CA 1.026 57.264 56.287 -0.081 0.000 0.929 35 K CB -1.212 31.160 32.500 -0.214 0.000 0.713 35 K HN 0.107 nan 8.250 nan 0.000 0.439 36 L N 1.523 122.771 121.223 0.042 0.000 2.191 36 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 36 L C 2.013 178.929 176.870 0.077 0.000 1.103 36 L CA 1.776 56.680 54.840 0.106 0.000 0.769 36 L CB -0.816 41.325 42.059 0.137 0.000 0.908 36 L HN 0.125 nan 8.230 nan 0.000 0.438 37 T N -0.448 114.132 114.554 0.045 0.000 2.708 37 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 37 T C 1.970 176.680 174.700 0.015 0.000 1.037 37 T CA 1.734 63.850 62.100 0.026 0.000 1.146 37 T CB -0.094 68.780 68.868 0.010 0.000 0.865 37 T HN 0.385 nan 8.240 nan 0.000 0.435 38 R N 0.512 121.020 120.500 0.012 0.000 2.066 38 R HA 0.128 4.467 4.340 -0.002 0.000 0.232 38 R C 2.536 178.873 176.300 0.061 0.000 1.131 38 R CA 1.197 57.294 56.100 -0.005 0.000 0.955 38 R CB -0.402 29.907 30.300 0.014 0.000 0.851 38 R HN 0.311 nan 8.270 nan 0.000 0.432 39 M N 0.792 120.492 119.600 0.166 0.000 2.267 39 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 39 M C 1.674 178.169 176.300 0.324 0.000 1.063 39 M CA 1.454 56.951 55.300 0.329 0.000 1.090 39 M CB 0.103 32.831 32.600 0.213 0.000 1.392 39 M HN 0.155 nan 8.290 nan 0.000 0.422 40 L N -0.705 120.619 121.223 0.168 0.000 2.554 40 L HA -0.073 4.266 4.340 -0.002 0.000 0.226 40 L C 2.287 179.204 176.870 0.078 0.000 1.137 40 L CA 1.022 55.943 54.840 0.135 0.000 0.863 40 L CB -0.570 41.541 42.059 0.086 0.000 0.985 40 L HN 0.453 nan 8.230 nan 0.000 0.451 41 T N -3.056 111.481 114.554 -0.028 0.000 3.023 41 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 41 T C 0.639 175.226 174.700 -0.188 0.000 1.093 41 T CA 0.027 62.028 62.100 -0.165 0.000 1.129 41 T CB -0.425 68.254 68.868 -0.316 0.000 0.899 41 T HN -0.070 nan 8.240 nan 0.000 0.491 42 F N 1.983 121.950 119.950 0.029 0.000 2.518 42 F HA 0.524 5.050 4.527 -0.002 0.000 0.359 42 F C 0.762 176.561 175.800 -0.002 0.000 1.118 42 F CA -0.731 57.260 58.000 -0.015 0.000 1.287 42 F CB 0.573 39.567 39.000 -0.009 0.000 1.132 42 F HN -0.185 nan 8.300 nan 0.000 0.587 43 K N 2.797 123.217 120.400 0.034 0.000 2.207 43 K HA 0.583 4.902 4.320 -0.002 0.000 0.255 43 K C -1.275 175.149 176.600 -0.294 0.000 0.941 43 K CA -0.463 55.791 56.287 -0.054 0.000 0.825 43 K CB 1.049 33.461 32.500 -0.147 0.000 1.119 43 K HN 0.321 nan 8.250 nan 0.000 0.430 44 F N 0.990 120.842 119.950 -0.163 0.000 2.598 44 F HA 0.461 4.987 4.527 -0.002 0.000 0.327 44 F C -0.402 175.272 175.800 -0.209 0.000 1.057 44 F CA -0.803 57.102 58.000 -0.159 0.000 0.957 44 F CB 1.231 40.079 39.000 -0.254 0.000 1.278 44 F HN 0.329 nan 8.300 nan 0.000 0.484 45 Y N 2.458 122.831 120.300 0.122 0.000 2.331 45 Y HA 0.453 5.002 4.550 -0.002 0.000 0.338 45 Y C -0.041 176.019 175.900 0.266 0.000 0.992 45 Y CA -1.012 57.071 58.100 -0.029 0.000 1.121 45 Y CB 1.150 39.230 38.460 -0.634 0.000 1.184 45 Y HN 0.156 nan 8.280 nan 0.000 0.469 46 M N 5.668 125.502 119.600 0.391 0.000 2.409 46 M HA 0.402 4.881 4.480 -0.002 0.000 0.329 46 M C -2.646 173.922 176.300 0.446 0.000 1.180 46 M CA -2.230 53.291 55.300 0.370 0.000 1.053 46 M CB 1.050 33.746 32.600 0.161 0.000 1.586 46 M HN 0.323 nan 8.290 nan 0.000 0.461 47 P HA 0.257 nan 4.420 nan 0.000 0.277 47 P C -0.093 177.228 177.300 0.035 0.000 1.240 47 P CA -0.298 62.890 63.100 0.146 0.000 0.798 47 P CB 1.264 32.971 31.700 0.011 0.000 0.979 48 K N 0.704 121.114 120.400 0.016 0.000 2.062 48 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 48 K C 1.027 177.588 176.600 -0.064 0.000 1.051 48 K CA 1.296 57.581 56.287 -0.004 0.000 0.941 48 K CB 0.144 32.651 32.500 0.011 0.000 0.719 48 K HN 0.422 nan 8.250 nan 0.000 0.440 49 K N -0.595 119.723 120.400 -0.136 0.000 2.477 49 K HA 0.470 4.789 4.320 -0.002 0.000 0.255 49 K C -2.028 174.308 176.600 -0.439 0.000 0.952 49 K CA -0.609 55.539 56.287 -0.232 0.000 0.826 49 K CB 2.283 34.659 32.500 -0.207 0.000 1.331 49 K HN -0.041 nan 8.250 nan 0.000 0.437 50 A N 2.338 124.988 122.820 -0.284 0.000 2.768 50 A HA 0.377 4.696 4.320 -0.002 0.000 0.298 50 A C -0.553 177.213 177.584 0.303 0.000 1.159 50 A CA -0.506 51.505 52.037 -0.043 0.000 0.783 50 A CB 0.700 19.642 19.000 -0.096 0.000 1.333 50 A HN 0.759 nan 8.150 nan 0.000 0.412 51 T N -0.725 114.111 114.554 0.469 0.000 3.029 51 T HA 0.207 4.556 4.350 -0.002 0.000 0.256 51 T C 0.296 175.141 174.700 0.242 0.000 0.914 51 T CA 0.105 62.368 62.100 0.273 0.000 0.880 51 T CB 0.394 69.356 68.868 0.158 0.000 1.246 51 T HN 0.570 nan 8.240 nan 0.000 0.523 52 E N 1.131 121.557 120.200 0.377 0.000 2.221 52 E HA 0.451 4.800 4.350 -0.002 0.000 0.268 52 E C 0.566 177.245 176.600 0.132 0.000 0.933 52 E CA -0.600 55.812 56.400 0.020 0.000 0.809 52 E CB 2.263 31.754 29.700 -0.348 0.000 1.190 52 E HN 0.038 nan 8.360 nan 0.000 0.406 53 L N 1.349 122.612 121.223 0.066 0.000 2.187 53 L HA -0.231 4.108 4.340 -0.002 0.000 0.213 53 L C 2.339 179.255 176.870 0.077 0.000 1.100 53 L CA 1.565 56.498 54.840 0.156 0.000 0.765 53 L CB -0.338 41.757 42.059 0.059 0.000 0.904 53 L HN 0.510 nan 8.230 nan 0.000 0.437 54 K N -1.228 119.087 120.400 -0.143 0.000 2.442 54 K HA -0.171 4.148 4.320 -0.002 0.000 0.198 54 K C 1.397 177.835 176.600 -0.270 0.000 1.042 54 K CA 1.282 57.417 56.287 -0.255 0.000 0.958 54 K CB -0.385 31.853 32.500 -0.437 0.000 0.766 54 K HN 0.422 nan 8.250 nan 0.000 0.474 55 H N 0.549 119.579 119.070 -0.065 0.000 2.547 55 H HA 0.135 4.690 4.556 -0.001 0.000 0.272 55 H C 1.411 176.803 175.328 0.107 0.000 0.989 55 H CA 0.207 56.281 56.048 0.043 0.000 1.214 55 H CB 0.117 29.947 29.762 0.114 0.000 1.389 55 H HN 0.052 nan 8.280 nan 0.000 0.577 56 L N 1.012 122.309 121.223 0.122 0.000 2.651 56 L HA -0.189 4.150 4.340 -0.002 0.000 0.236 56 L C 2.199 179.017 176.870 -0.086 0.000 1.173 56 L CA 0.743 55.534 54.840 -0.081 0.000 0.843 56 L CB -0.165 41.889 42.059 -0.007 0.000 0.964 56 L HN 0.486 nan 8.230 nan 0.000 0.454 57 Q N -1.157 118.692 119.800 0.082 0.000 2.269 57 Q HA -0.147 4.192 4.340 -0.002 0.000 0.201 57 Q C 2.341 178.400 176.000 0.098 0.000 0.946 57 Q CA 0.947 56.807 55.803 0.095 0.000 0.877 57 Q CB 0.145 28.997 28.738 0.189 0.000 0.963 57 Q HN 0.615 nan 8.270 nan 0.000 0.472 58 c N 0.263 118.970 118.600 0.178 0.000 2.422 58 c HA -0.142 4.427 4.570 -0.002 0.000 0.279 58 c C 2.535 176.777 174.090 0.253 0.000 1.305 58 c CA 0.409 56.928 56.329 0.318 0.000 1.757 58 c CB -0.968 41.861 42.510 0.531 0.000 1.962 58 c HN 0.519 nan 8.230 nan 0.000 0.499 59 L N 1.791 122.847 121.223 -0.278 0.000 2.044 59 L HA -0.086 4.253 4.340 -0.002 0.000 0.205 59 L C 2.551 179.325 176.870 -0.159 0.000 1.075 59 L CA 2.420 56.906 54.840 -0.589 0.000 0.747 59 L CB -1.050 40.199 42.059 -1.350 0.000 0.903 59 L HN 0.456 nan 8.230 nan 0.000 0.435 60 E N -0.165 119.963 120.200 -0.121 0.000 2.070 60 E HA -0.298 4.051 4.350 -0.002 0.000 0.197 60 E C 1.920 178.540 176.600 0.033 0.000 1.004 60 E CA 2.008 58.387 56.400 -0.034 0.000 0.805 60 E CB -0.331 29.358 29.700 -0.018 0.000 0.744 60 E HN 0.661 nan 8.360 nan 0.000 0.451 61 E N -0.293 119.960 120.200 0.089 0.000 2.333 61 E HA -0.139 4.210 4.350 -0.002 0.000 0.198 61 E C 1.329 177.993 176.600 0.108 0.000 1.007 61 E CA 0.755 57.223 56.400 0.114 0.000 0.845 61 E CB 0.122 29.940 29.700 0.197 0.000 0.766 61 E HN 0.295 nan 8.360 nan 0.000 0.507 62 E N -0.023 120.270 120.200 0.155 0.000 2.476 62 E HA 0.069 4.418 4.350 -0.002 0.000 0.196 62 E C 1.712 178.371 176.600 0.099 0.000 1.029 62 E CA -0.067 56.418 56.400 0.141 0.000 0.896 62 E CB 0.459 30.331 29.700 0.286 0.000 1.012 62 E HN 0.319 nan 8.360 nan 0.000 0.475 63 L N 0.600 121.869 121.223 0.075 0.000 2.027 63 L HA -0.170 4.169 4.340 -0.002 0.000 0.206 63 L C 2.357 179.244 176.870 0.029 0.000 1.074 63 L CA 1.108 55.980 54.840 0.053 0.000 0.745 63 L CB -0.385 41.688 42.059 0.024 0.000 0.898 63 L HN 0.019 nan 8.230 nan 0.000 0.433 64 K N 0.067 120.472 120.400 0.008 0.000 2.001 64 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 64 K C 0.047 176.626 176.600 -0.035 0.000 1.050 64 K CA 1.604 57.882 56.287 -0.015 0.000 0.934 64 K CB -1.730 30.755 32.500 -0.024 0.000 0.718 64 K HN 0.271 nan 8.250 nan 0.000 0.443 65 P HA -0.180 nan 4.420 nan 0.000 0.214 65 P C 1.631 178.891 177.300 -0.067 0.000 1.163 65 P CA 0.921 63.938 63.100 -0.139 0.000 0.889 65 P CB -0.076 31.482 31.700 -0.238 0.000 0.790 66 L N 0.256 121.537 121.223 0.096 0.000 2.042 66 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 66 L C 2.256 179.166 176.870 0.068 0.000 1.076 66 L CA 1.958 56.912 54.840 0.191 0.000 0.749 66 L CB -1.461 40.676 42.059 0.130 0.000 0.893 66 L HN -0.029 nan 8.230 nan 0.000 0.432 67 E N -0.820 119.395 120.200 0.026 0.000 2.031 67 E HA -0.304 4.045 4.350 -0.002 0.000 0.193 67 E C 2.071 178.656 176.600 -0.025 0.000 0.994 67 E CA 1.304 57.706 56.400 0.005 0.000 0.800 67 E CB -0.106 29.594 29.700 -0.001 0.000 0.752 67 E HN 0.589 nan 8.360 nan 0.000 0.447 68 E N 0.384 120.550 120.200 -0.057 0.000 2.023 68 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 68 E C 2.028 178.539 176.600 -0.149 0.000 1.003 68 E CA 1.575 57.915 56.400 -0.099 0.000 0.809 68 E CB -0.768 28.857 29.700 -0.125 0.000 0.755 68 E HN 0.208 nan 8.360 nan 0.000 0.449 69 V N 0.377 120.165 119.914 -0.210 0.000 2.252 69 V HA -0.297 3.823 4.120 -0.002 0.000 0.249 69 V C 2.410 178.419 176.094 -0.141 0.000 1.056 69 V CA 2.291 64.399 62.300 -0.319 0.000 1.022 69 V CB -0.486 31.156 31.823 -0.302 0.000 0.641 69 V HN 0.434 nan 8.190 nan 0.000 0.445 70 L N 0.060 121.264 121.223 -0.032 0.000 2.013 70 L HA -0.291 4.048 4.340 -0.002 0.000 0.212 70 L C 2.352 179.228 176.870 0.010 0.000 1.073 70 L CA 2.673 57.530 54.840 0.027 0.000 0.753 70 L CB -0.935 41.152 42.059 0.047 0.000 0.890 70 L HN 0.499 nan 8.230 nan 0.000 0.432 71 N N -0.093 118.597 118.700 -0.018 0.000 2.037 71 N HA -0.250 4.489 4.740 -0.002 0.000 0.196 71 N C 1.710 177.205 175.510 -0.025 0.000 1.034 71 N CA 1.298 54.338 53.050 -0.018 0.000 0.861 71 N CB -0.297 38.172 38.487 -0.031 0.000 1.039 71 N HN 0.251 nan 8.380 nan 0.000 0.427 72 L N -0.022 121.167 121.223 -0.057 0.000 2.549 72 L HA -0.016 4.323 4.340 -0.002 0.000 0.230 72 L C 0.911 177.754 176.870 -0.045 0.000 1.162 72 L CA -0.136 54.672 54.840 -0.054 0.000 0.834 72 L CB -0.551 41.456 42.059 -0.086 0.000 0.947 72 L HN 0.197 nan 8.230 nan 0.000 0.452 84 D N 0.511 120.916 120.400 0.009 0.000 2.463 84 D HA 0.014 4.653 4.640 -0.002 0.000 0.237 84 D C 1.636 177.942 176.300 0.010 0.000 1.013 84 D CA 0.260 54.265 54.000 0.008 0.000 0.910 84 D CB 0.299 41.104 40.800 0.008 0.000 1.080 84 D HN -0.027 nan 8.370 nan 0.000 0.498 85 L N 1.533 122.765 121.223 0.015 0.000 1.994 85 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 85 L C 1.944 178.826 176.870 0.019 0.000 1.071 85 L CA 1.356 56.207 54.840 0.019 0.000 0.745 85 L CB -0.553 41.519 42.059 0.022 0.000 0.892 85 L HN -0.068 nan 8.230 nan 0.000 0.431 86 I N -1.185 119.396 120.570 0.018 0.000 2.361 86 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 86 I C 2.690 178.813 176.117 0.009 0.000 1.133 86 I CA 1.435 62.746 61.300 0.017 0.000 1.413 86 I CB -1.621 36.391 38.000 0.019 0.000 1.073 86 I HN 0.337 nan 8.210 nan 0.000 0.424 87 S N 1.155 116.858 115.700 0.006 0.000 2.383 87 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 87 S C 1.894 176.493 174.600 -0.002 0.000 1.030 87 S CA 1.578 59.778 58.200 0.001 0.000 1.002 87 S CB -0.176 63.024 63.200 -0.000 0.000 0.829 87 S HN 0.423 nan 8.310 nan 0.000 0.467 88 N N 1.326 120.026 118.700 0.000 0.000 2.080 88 N HA 0.028 4.767 4.740 -0.002 0.000 0.189 88 N C 1.776 177.285 175.510 -0.001 0.000 1.036 88 N CA 1.567 54.614 53.050 -0.004 0.000 0.846 88 N CB -0.537 37.952 38.487 0.003 0.000 1.015 88 N HN 0.488 nan 8.380 nan 0.000 0.423 89 I N 0.893 121.467 120.570 0.006 0.000 2.248 89 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 89 I C 2.061 178.171 176.117 -0.013 0.000 1.107 89 I CA 1.037 62.338 61.300 0.000 0.000 1.373 89 I CB -0.455 37.545 38.000 0.000 0.000 1.055 89 I HN 0.235 nan 8.210 nan 0.000 0.418 90 N N 0.503 119.197 118.700 -0.010 0.000 2.084 90 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 90 N C 1.944 177.446 175.510 -0.013 0.000 1.030 90 N CA 1.163 54.205 53.050 -0.013 0.000 0.849 90 N CB 0.161 38.643 38.487 -0.008 0.000 1.012 90 N HN 0.034 nan 8.380 nan 0.000 0.423 91 V N 1.798 121.705 119.914 -0.012 0.000 2.295 91 V HA -0.240 3.880 4.120 -0.002 0.000 0.246 91 V C 2.229 178.316 176.094 -0.012 0.000 1.049 91 V CA 1.192 63.484 62.300 -0.013 0.000 1.024 91 V CB -0.458 31.353 31.823 -0.020 0.000 0.648 91 V HN 0.365 nan 8.190 nan 0.000 0.447 92 I N -0.189 120.375 120.570 -0.009 0.000 2.099 92 I HA -0.213 3.956 4.170 -0.002 0.000 0.239 92 I C 2.518 178.638 176.117 0.005 0.000 1.066 92 I CA 1.634 62.935 61.300 0.002 0.000 1.324 92 I CB -1.282 36.728 38.000 0.018 0.000 1.037 92 I HN 0.169 nan 8.210 nan 0.000 0.401 93 V N 1.205 121.114 119.914 -0.008 0.000 2.252 93 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 93 V C 2.705 178.796 176.094 -0.005 0.000 1.056 93 V CA 1.754 64.043 62.300 -0.017 0.000 1.022 93 V CB -0.655 31.134 31.823 -0.056 0.000 0.641 93 V HN 0.340 nan 8.190 nan 0.000 0.445 94 L N -0.472 120.747 121.223 -0.007 0.000 2.043 94 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 94 L C 2.562 179.434 176.870 0.003 0.000 1.075 94 L CA 1.946 56.786 54.840 -0.001 0.000 0.752 94 L CB -0.506 41.551 42.059 -0.003 0.000 0.891 94 L HN 0.445 nan 8.230 nan 0.000 0.432 95 E N -0.661 119.541 120.200 0.002 0.000 2.230 95 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 95 E C 2.328 178.934 176.600 0.010 0.000 0.987 95 E CA 0.421 56.823 56.400 0.004 0.000 0.841 95 E CB 0.131 29.831 29.700 -0.001 0.000 0.783 95 E HN 0.439 nan 8.360 nan 0.000 0.481 96 L N 1.233 122.466 121.223 0.017 0.000 2.044 96 L HA -0.151 4.189 4.340 -0.002 0.000 0.205 96 L C 2.487 179.374 176.870 0.028 0.000 1.075 96 L CA 1.344 56.201 54.840 0.029 0.000 0.747 96 L CB -0.167 41.922 42.059 0.049 0.000 0.903 96 L HN 0.100 nan 8.230 nan 0.000 0.435 97 K N -0.121 120.294 120.400 0.025 0.000 2.262 97 K HA 0.173 4.492 4.320 -0.002 0.000 0.200 97 K C 0.700 177.307 176.600 0.011 0.000 1.049 97 K CA 0.659 56.957 56.287 0.019 0.000 0.979 97 K CB 0.062 32.577 32.500 0.025 0.000 0.773 97 K HN 0.143 nan 8.250 nan 0.000 0.474 98 G N 0.808 109.615 108.800 0.012 0.000 3.153 98 G HA2 -0.167 3.793 3.960 -0.002 0.000 0.686 98 G HA3 -0.167 3.793 3.960 -0.002 0.000 0.686 98 G C -0.620 174.290 174.900 0.016 0.000 0.995 98 G CA -0.224 44.882 45.100 0.010 0.000 0.783 98 G HN 0.268 nan 8.290 nan 0.000 0.551 104 M N 7.693 126.786 119.600 -0.844 0.000 2.084 104 M HA 0.373 4.852 4.480 -0.002 0.000 0.351 104 M C -0.786 174.862 176.300 -1.088 0.000 1.240 104 M CA -0.410 54.463 55.300 -0.712 0.000 1.083 104 M CB 0.381 32.742 32.600 -0.398 0.000 1.593 104 M HN 0.867 nan 8.290 nan 0.000 0.463 105 c N 6.681 124.884 118.600 -0.661 0.000 2.566 105 c HA 0.318 4.888 4.570 -0.002 0.000 0.393 105 c C -0.037 173.747 174.090 -0.510 0.000 1.309 105 c CA -0.201 55.847 56.329 -0.469 0.000 1.801 105 c CB -0.537 41.815 42.510 -0.262 0.000 2.493 105 c HN 0.887 nan 8.230 nan 0.000 0.575 106 E N 4.264 124.243 120.200 -0.368 0.000 2.166 106 E HA 0.395 4.744 4.350 -0.002 0.000 0.275 106 E C -1.179 175.280 176.600 -0.236 0.000 0.941 106 E CA -0.268 55.971 56.400 -0.269 0.000 0.784 106 E CB 1.295 30.928 29.700 -0.112 0.000 1.115 106 E HN 0.734 nan 8.360 nan 0.000 0.399 107 Y N 0.736 121.084 120.300 0.080 0.000 2.432 107 Y HA 0.474 5.023 4.550 -0.001 0.000 0.322 107 Y C 0.722 176.689 175.900 0.112 0.000 1.246 107 Y CA -0.795 57.386 58.100 0.134 0.000 1.268 107 Y CB 0.854 39.441 38.460 0.212 0.000 1.276 107 Y HN 0.549 nan 8.280 nan 0.000 0.499 108 A N 0.505 123.513 122.820 0.313 0.000 2.259 108 A HA 0.210 4.529 4.320 -0.002 0.000 0.278 108 A C 0.693 178.378 177.584 0.169 0.000 1.107 108 A CA -0.208 51.935 52.037 0.176 0.000 0.828 108 A CB 0.089 19.162 19.000 0.122 0.000 1.111 108 A HN 0.822 nan 8.150 nan 0.000 0.498 109 D N -0.300 120.162 120.400 0.104 0.000 2.137 109 D HA 0.006 4.646 4.640 -0.002 0.000 0.202 109 D C 0.063 176.393 176.300 0.050 0.000 0.970 109 D CA 0.950 55.000 54.000 0.083 0.000 0.837 109 D CB 0.067 40.900 40.800 0.056 0.000 0.981 109 D HN 0.517 nan 8.370 nan 0.000 0.475 110 E N 1.289 121.508 120.200 0.032 0.000 2.259 110 E HA 0.138 4.487 4.350 -0.002 0.000 0.281 110 E C 0.268 176.850 176.600 -0.031 0.000 1.037 110 E CA -0.026 56.373 56.400 -0.001 0.000 0.854 110 E CB 1.233 30.936 29.700 0.006 0.000 1.051 110 E HN 0.182 nan 8.360 nan 0.000 0.409 111 T N -0.377 114.117 114.554 -0.099 0.000 2.874 111 T HA 0.691 5.040 4.350 -0.002 0.000 0.281 111 T C 0.110 174.781 174.700 -0.049 0.000 0.994 111 T CA -0.873 61.120 62.100 -0.179 0.000 1.015 111 T CB 1.697 70.350 68.868 -0.358 0.000 1.028 111 T HN 0.436 nan 8.240 nan 0.000 0.523 112 A N 1.145 123.979 122.820 0.023 0.000 2.485 112 A HA 0.849 5.169 4.320 -0.002 0.000 0.292 112 A C 0.477 178.168 177.584 0.179 0.000 1.147 112 A CA -0.780 51.316 52.037 0.097 0.000 0.750 112 A CB 0.999 20.073 19.000 0.122 0.000 1.331 112 A HN 1.210 nan 8.150 nan 0.000 0.419 113 T N -1.333 113.312 114.554 0.153 0.000 2.849 113 T HA 0.393 4.742 4.350 -0.002 0.000 0.284 113 T C 1.290 176.070 174.700 0.133 0.000 1.004 113 T CA 0.146 62.355 62.100 0.182 0.000 1.021 113 T CB 0.540 69.480 68.868 0.119 0.000 1.013 113 T HN 0.687 nan 8.240 nan 0.000 0.527 114 I N 0.980 121.587 120.570 0.062 0.000 2.163 114 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 114 I C 2.266 178.366 176.117 -0.027 0.000 1.085 114 I CA 1.525 62.678 61.300 -0.244 0.000 1.347 114 I CB -0.248 37.667 38.000 -0.142 0.000 1.044 114 I HN 0.609 nan 8.210 nan 0.000 0.408 115 V N 1.015 120.952 119.914 0.039 0.000 2.255 115 V HA -0.339 3.780 4.120 -0.002 0.000 0.247 115 V C 2.339 178.462 176.094 0.048 0.000 1.051 115 V CA 2.459 64.787 62.300 0.047 0.000 1.018 115 V CB -0.865 30.988 31.823 0.051 0.000 0.641 115 V HN 0.492 nan 8.190 nan 0.000 0.445 116 E N -0.602 119.633 120.200 0.059 0.000 2.051 116 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 116 E C 1.993 178.627 176.600 0.057 0.000 0.991 116 E CA 1.684 58.113 56.400 0.049 0.000 0.799 116 E CB -0.334 29.400 29.700 0.058 0.000 0.748 116 E HN 0.593 nan 8.360 nan 0.000 0.449 117 F N 1.509 121.424 119.950 -0.058 0.000 2.043 117 F HA -0.273 4.253 4.527 -0.001 0.000 0.297 117 F C 1.935 177.767 175.800 0.053 0.000 1.118 117 F CA 1.650 59.629 58.000 -0.035 0.000 1.202 117 F CB -0.287 38.564 39.000 -0.249 0.000 0.965 117 F HN -0.079 nan 8.300 nan 0.000 0.482 118 L N 0.090 121.369 121.223 0.092 0.000 2.083 118 L HA -0.248 4.092 4.340 -0.002 0.000 0.209 118 L C 2.129 178.999 176.870 -0.000 0.000 1.083 118 L CA 1.858 56.722 54.840 0.040 0.000 0.752 118 L CB -0.982 41.137 42.059 0.099 0.000 0.899 118 L HN 0.254 nan 8.230 nan 0.000 0.433 119 N N -0.394 118.299 118.700 -0.012 0.000 2.069 119 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 119 N C 1.918 177.389 175.510 -0.065 0.000 1.031 119 N CA 0.987 54.024 53.050 -0.021 0.000 0.852 119 N CB -0.052 38.424 38.487 -0.018 0.000 1.018 119 N HN 0.102 nan 8.380 nan 0.000 0.423 120 R N 0.384 120.790 120.500 -0.157 0.000 2.094 120 R HA -0.151 4.188 4.340 -0.002 0.000 0.239 120 R C 1.418 177.521 176.300 -0.328 0.000 1.137 120 R CA 1.786 57.705 56.100 -0.303 0.000 0.943 120 R CB -0.687 29.317 30.300 -0.494 0.000 0.850 120 R HN 0.410 nan 8.270 nan 0.000 0.433 121 W N -0.436 120.750 121.300 -0.189 0.000 2.467 121 W HA 0.133 4.791 4.660 -0.002 0.000 0.275 121 W C 1.914 178.452 176.519 0.032 0.000 1.239 121 W CA 0.209 57.486 57.345 -0.114 0.000 1.266 121 W CB -0.047 29.239 29.460 -0.290 0.000 1.112 121 W HN 0.072 nan 8.180 nan 0.000 0.576 122 I N -0.377 120.295 120.570 0.171 0.000 2.315 122 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 122 I C 2.208 178.384 176.117 0.098 0.000 1.117 122 I CA 1.242 62.616 61.300 0.124 0.000 1.404 122 I CB -0.611 37.428 38.000 0.064 0.000 1.071 122 I HN -0.118 nan 8.210 nan 0.000 0.419 123 T N 0.748 115.340 114.554 0.063 0.000 2.812 123 T HA -0.164 4.185 4.350 -0.002 0.000 0.264 123 T C 1.633 176.368 174.700 0.059 0.000 1.042 123 T CA 1.114 63.231 62.100 0.029 0.000 1.140 123 T CB -0.326 68.534 68.868 -0.013 0.000 0.870 123 T HN 0.282 nan 8.240 nan 0.000 0.445 124 F N 1.779 121.708 119.950 -0.035 0.000 2.043 124 F HA -0.254 4.272 4.527 -0.001 0.000 0.297 124 F C 2.419 178.259 175.800 0.067 0.000 1.121 124 F CA 1.281 59.287 58.000 0.010 0.000 1.199 124 F CB -0.830 38.216 39.000 0.076 0.000 0.968 124 F HN 0.175 nan 8.300 nan 0.000 0.478 125 C N 0.591 120.004 119.300 0.189 0.000 2.413 125 C HA -0.202 4.257 4.460 -0.002 0.000 0.277 125 C C 2.680 177.633 174.990 -0.060 0.000 1.265 125 C CA 1.292 60.339 59.018 0.049 0.000 1.752 125 C CB -1.485 26.360 27.740 0.175 0.000 1.998 125 C HN 0.601 nan 8.230 nan 0.000 0.489 126 Q N 0.204 119.986 119.800 -0.030 0.000 2.079 126 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 126 Q C 2.517 178.465 176.000 -0.086 0.000 0.974 126 Q CA 1.731 57.507 55.803 -0.045 0.000 0.840 126 Q CB -0.343 28.382 28.738 -0.022 0.000 0.898 126 Q HN 0.691 nan 8.270 nan 0.000 0.430 127 S N 0.332 115.959 115.700 -0.122 0.000 2.368 127 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 127 S C 1.909 176.403 174.600 -0.177 0.000 1.030 127 S CA 0.864 58.980 58.200 -0.140 0.000 0.999 127 S CB -0.062 63.046 63.200 -0.153 0.000 0.844 127 S HN 0.231 nan 8.310 nan 0.000 0.459 128 I N 1.780 122.181 120.570 -0.281 0.000 2.202 128 I HA -0.095 4.074 4.170 -0.002 0.000 0.242 128 I C 2.279 178.313 176.117 -0.139 0.000 1.091 128 I CA 1.160 62.307 61.300 -0.254 0.000 1.368 128 I CB -1.413 36.357 38.000 -0.383 0.000 1.058 128 I HN 0.358 nan 8.210 nan 0.000 0.410 129 I N 0.415 120.918 120.570 -0.111 0.000 2.335 129 I HA -0.315 3.854 4.170 -0.002 0.000 0.251 129 I C 2.795 178.878 176.117 -0.057 0.000 1.129 129 I CA 1.333 62.594 61.300 -0.064 0.000 1.402 129 I CB -0.332 37.640 38.000 -0.046 0.000 1.069 129 I HN 0.230 nan 8.210 nan 0.000 0.424 130 S N 0.640 116.301 115.700 -0.065 0.000 2.356 130 S HA -0.200 4.269 4.470 -0.002 0.000 0.223 130 S C 1.922 176.493 174.600 -0.048 0.000 1.032 130 S CA 2.044 60.213 58.200 -0.052 0.000 1.005 130 S CB -0.567 62.600 63.200 -0.055 0.000 0.867 130 S HN 0.606 nan 8.310 nan 0.000 0.449 131 T N 1.268 115.787 114.554 -0.058 0.000 3.745 131 T HA 0.399 4.748 4.350 -0.002 0.000 0.253 131 T C 0.052 174.728 174.700 -0.040 0.000 1.088 131 T CA 0.301 62.372 62.100 -0.049 0.000 0.969 131 T CB -1.483 67.350 68.868 -0.057 0.000 1.075 131 T HN 0.542 nan 8.240 nan 0.000 0.608 132 L N 0.000 121.202 121.223 -0.035 0.000 2.949 132 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 132 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 132 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502