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 3cpw_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 D N 1.935 122.337 120.400 0.003 0.000 2.542 2 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 2 D C 0.279 176.597 176.300 0.030 0.000 1.222 2 D CA -0.636 53.373 54.000 0.015 0.000 0.895 2 D CB 1.377 42.184 40.800 0.011 0.000 1.207 2 D HN 0.620 nan 8.370 nan 0.000 0.558 3 L N 2.642 123.903 121.223 0.062 0.000 2.728 3 L HA 0.059 4.399 4.340 -0.000 0.000 0.238 3 L C 2.230 179.197 176.870 0.162 0.000 1.143 3 L CA -0.084 54.830 54.840 0.122 0.000 0.937 3 L CB 0.109 42.295 42.059 0.213 0.000 1.225 3 L HN 0.287 nan 8.230 nan 0.000 0.507 4 S N 0.718 116.468 115.700 0.084 0.000 2.387 4 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 4 S C 2.171 176.810 174.600 0.065 0.000 1.035 4 S CA 1.131 59.364 58.200 0.055 0.000 1.014 4 S CB -0.273 62.941 63.200 0.024 0.000 0.836 4 S HN 0.411 nan 8.310 nan 0.000 0.466 5 A N 1.743 124.600 122.820 0.063 0.000 1.855 5 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 5 A C 2.313 179.949 177.584 0.086 0.000 1.191 5 A CA 1.643 53.712 52.037 0.054 0.000 0.613 5 A CB -0.959 18.062 19.000 0.036 0.000 0.829 5 A HN 0.520 nan 8.150 nan 0.000 0.442 6 Q N -0.040 119.832 119.800 0.120 0.000 2.234 6 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 6 Q C 1.973 178.180 176.000 0.346 0.000 0.980 6 Q CA 1.399 57.303 55.803 0.168 0.000 0.869 6 Q CB -0.115 28.665 28.738 0.069 0.000 0.912 6 Q HN 0.423 nan 8.270 nan 0.000 0.436 7 K N 0.253 120.840 120.400 0.312 0.000 2.057 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 7 K C 1.967 178.605 176.600 0.063 0.000 1.049 7 K CA 1.163 57.508 56.287 0.097 0.000 0.931 7 K CB -0.211 32.233 32.500 -0.093 0.000 0.714 7 K HN 0.208 nan 8.250 nan 0.000 0.440 8 R N 0.847 121.384 120.500 0.063 0.000 2.075 8 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 8 R C 2.407 178.740 176.300 0.055 0.000 1.126 8 R CA 0.945 57.070 56.100 0.041 0.000 0.963 8 R CB -0.189 30.130 30.300 0.032 0.000 0.858 8 R HN 0.074 nan 8.270 nan 0.000 0.435 9 L N 0.241 121.510 121.223 0.075 0.000 2.056 9 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 9 L C 2.739 179.659 176.870 0.083 0.000 1.078 9 L CA 1.245 56.125 54.840 0.067 0.000 0.749 9 L CB -0.576 41.519 42.059 0.059 0.000 0.901 9 L HN 0.323 nan 8.230 nan 0.000 0.433 10 A N 0.166 123.067 122.820 0.136 0.000 1.902 10 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 10 A C 2.547 180.190 177.584 0.099 0.000 1.181 10 A CA 1.712 53.844 52.037 0.159 0.000 0.623 10 A CB -0.693 18.500 19.000 0.322 0.000 0.818 10 A HN 0.395 nan 8.150 nan 0.000 0.443 11 A N -0.185 122.674 122.820 0.065 0.000 1.933 11 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 11 A C 1.833 179.438 177.584 0.034 0.000 1.175 11 A CA 2.234 54.291 52.037 0.034 0.000 0.628 11 A CB -0.663 18.343 19.000 0.010 0.000 0.814 11 A HN 0.610 nan 8.150 nan 0.000 0.444 12 D N -1.257 119.165 120.400 0.037 0.000 2.162 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 12 D C 1.761 178.081 176.300 0.033 0.000 0.967 12 D CA 1.203 55.221 54.000 0.030 0.000 0.840 12 D CB -0.018 40.798 40.800 0.028 0.000 0.972 12 D HN 0.112 nan 8.370 nan 0.000 0.482 13 V N 0.051 119.991 119.914 0.043 0.000 2.453 13 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 13 V C 1.969 178.088 176.094 0.043 0.000 1.048 13 V CA 1.327 63.652 62.300 0.041 0.000 1.049 13 V CB -0.257 31.594 31.823 0.047 0.000 0.672 13 V HN 0.304 nan 8.190 nan 0.000 0.457 14 L N -0.248 121.006 121.223 0.052 0.000 2.492 14 L HA 0.186 4.526 4.340 -0.000 0.000 0.223 14 L C 0.961 177.853 176.870 0.036 0.000 1.132 14 L CA 0.830 55.700 54.840 0.050 0.000 0.850 14 L CB -0.260 41.838 42.059 0.065 0.000 0.966 14 L HN 0.367 nan 8.230 nan 0.000 0.454 15 D N 1.256 121.675 120.400 0.032 0.000 2.828 15 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 15 D C -0.982 175.330 176.300 0.020 0.000 1.142 15 D CA 0.297 54.311 54.000 0.023 0.000 0.755 15 D CB -0.485 40.327 40.800 0.019 0.000 1.014 15 D HN 0.002 nan 8.370 nan 0.000 0.420 16 V N -0.307 119.620 119.914 0.020 0.000 3.188 16 V HA 0.714 4.834 4.120 -0.000 0.000 0.305 16 V C 1.156 177.255 176.094 0.009 0.000 1.232 16 V CA -0.618 61.691 62.300 0.015 0.000 1.043 16 V CB 2.034 33.870 31.823 0.021 0.000 1.068 16 V HN 0.330 nan 8.190 nan 0.000 0.439 17 G N 0.497 109.299 108.800 0.003 0.000 2.441 17 G HA2 0.246 4.206 3.960 -0.000 0.000 0.243 17 G HA3 0.246 4.206 3.960 -0.000 0.000 0.243 17 G C 0.596 175.488 174.900 -0.013 0.000 1.281 17 G CA -0.164 44.934 45.100 -0.003 0.000 0.854 17 G HN 0.867 nan 8.290 nan 0.000 0.560 18 K N 1.559 121.947 120.400 -0.021 0.000 2.127 18 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 18 K C 1.931 178.493 176.600 -0.063 0.000 1.047 18 K CA 1.423 57.683 56.287 -0.046 0.000 0.927 18 K CB -0.018 32.456 32.500 -0.044 0.000 0.716 18 K HN 0.441 nan 8.250 nan 0.000 0.450 19 N N 0.860 119.535 118.700 -0.041 0.000 2.585 19 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 19 N C 1.147 176.641 175.510 -0.026 0.000 1.102 19 N CA 0.870 53.897 53.050 -0.037 0.000 0.920 19 N CB 0.097 38.571 38.487 -0.022 0.000 0.963 19 N HN 0.269 nan 8.380 nan 0.000 0.447 20 R N 0.302 120.790 120.500 -0.019 0.000 2.365 20 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 20 R C 0.416 176.728 176.300 0.021 0.000 0.899 20 R CA -0.113 55.990 56.100 0.005 0.000 1.059 20 R CB 0.620 30.925 30.300 0.010 0.000 1.086 20 R HN 0.000 nan 8.270 nan 0.000 0.522 21 V N -1.342 118.555 119.914 -0.029 0.000 2.686 21 V HA 0.272 4.392 4.120 -0.000 0.000 0.295 21 V C -0.701 175.372 176.094 -0.035 0.000 1.055 21 V CA -0.854 61.428 62.300 -0.031 0.000 1.050 21 V CB 0.906 32.642 31.823 -0.144 0.000 0.984 21 V HN 0.258 nan 8.190 nan 0.000 0.482 22 W N 5.809 127.050 121.300 -0.097 0.000 2.600 22 W HA 0.747 5.407 4.660 0.000 0.000 0.325 22 W C -1.698 174.921 176.519 0.167 0.000 1.034 22 W CA -1.232 56.090 57.345 -0.038 0.000 1.226 22 W CB 1.759 31.227 29.460 0.014 0.000 1.379 22 W HN 0.521 nan 8.180 nan 0.000 0.466 23 F N 5.630 125.171 119.950 -0.681 0.000 2.427 23 F HA 0.220 4.747 4.527 -0.000 0.000 0.346 23 F C 0.665 175.683 175.800 -1.303 0.000 1.120 23 F CA -1.758 55.820 58.000 -0.704 0.000 1.033 23 F CB 0.930 39.706 39.000 -0.372 0.000 1.126 23 F HN 0.325 nan 8.300 nan 0.000 0.462 24 N N 5.541 123.632 118.700 -1.016 0.000 2.434 24 N HA 0.013 4.753 4.740 -0.000 0.000 0.268 24 N C -1.778 173.498 175.510 -0.390 0.000 1.256 24 N CA -0.973 51.556 53.050 -0.869 0.000 0.914 24 N CB 1.149 39.493 38.487 -0.237 0.000 1.088 24 N HN 0.217 nan 8.380 nan 0.000 0.478 25 P HA -0.130 nan 4.420 nan 0.000 0.218 25 P C 0.106 177.365 177.300 -0.070 0.000 1.146 25 P CA 1.397 64.423 63.100 -0.123 0.000 0.813 25 P CB 0.254 31.930 31.700 -0.039 0.000 0.778 26 E N -1.152 119.021 120.200 -0.045 0.000 2.489 26 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 26 E C 0.999 177.574 176.600 -0.041 0.000 1.057 26 E CA 0.166 56.553 56.400 -0.022 0.000 0.866 26 E CB -0.018 29.689 29.700 0.013 0.000 0.916 26 E HN 0.287 nan 8.360 nan 0.000 0.500 27 R N 0.299 120.751 120.500 -0.079 0.000 2.629 27 R HA 0.151 4.491 4.340 -0.000 0.000 0.408 27 R C 1.008 177.233 176.300 -0.125 0.000 1.057 27 R CA -0.049 55.996 56.100 -0.092 0.000 1.119 27 R CB 0.400 30.643 30.300 -0.096 0.000 1.403 27 R HN 0.147 nan 8.270 nan 0.000 0.576 28 Q N 0.285 120.021 119.800 -0.108 0.000 2.152 28 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 28 Q C 2.038 177.980 176.000 -0.098 0.000 0.985 28 Q CA 1.881 57.621 55.803 -0.105 0.000 0.863 28 Q CB -0.128 28.572 28.738 -0.062 0.000 0.904 28 Q HN 0.448 nan 8.270 nan 0.000 0.422 29 G N 1.369 110.124 108.800 -0.074 0.000 2.446 29 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 29 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 29 G C 1.019 175.874 174.900 -0.075 0.000 1.168 29 G CA 1.126 46.189 45.100 -0.062 0.000 0.771 29 G HN 0.254 nan 8.290 nan 0.000 0.551 30 D N 0.649 120.997 120.400 -0.086 0.000 2.097 30 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 30 D C 2.618 178.841 176.300 -0.128 0.000 0.984 30 D CA 0.584 54.529 54.000 -0.091 0.000 0.826 30 D CB -0.127 40.623 40.800 -0.084 0.000 0.973 30 D HN 0.356 nan 8.370 nan 0.000 0.460 31 I N 1.540 121.995 120.570 -0.192 0.000 2.361 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 31 I C 2.537 178.530 176.117 -0.207 0.000 1.133 31 I CA 0.741 61.869 61.300 -0.287 0.000 1.413 31 I CB -0.238 37.446 38.000 -0.526 0.000 1.073 31 I HN -0.097 nan 8.210 nan 0.000 0.424 32 A N 0.369 123.103 122.820 -0.144 0.000 1.972 32 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 32 A C 1.818 179.360 177.584 -0.069 0.000 1.169 32 A CA 1.847 53.831 52.037 -0.089 0.000 0.635 32 A CB -0.414 18.548 19.000 -0.063 0.000 0.810 32 A HN 0.369 nan 8.150 nan 0.000 0.446 33 D N -0.036 120.321 120.400 -0.072 0.000 2.349 33 D HA 0.216 4.856 4.640 -0.000 0.000 0.215 33 D C 0.784 177.051 176.300 -0.055 0.000 1.016 33 D CA 0.752 54.720 54.000 -0.054 0.000 0.870 33 D CB -0.163 40.609 40.800 -0.047 0.000 0.917 33 D HN 0.390 nan 8.370 nan 0.000 0.524 34 A N 1.299 124.073 122.820 -0.077 0.000 2.476 34 A HA 0.118 4.438 4.320 -0.000 0.000 0.275 34 A C 1.088 178.643 177.584 -0.047 0.000 1.133 34 A CA -0.039 51.955 52.037 -0.071 0.000 0.797 34 A CB 0.021 18.956 19.000 -0.109 0.000 1.081 34 A HN -0.025 nan 8.150 nan 0.000 0.510 35 I N 1.862 122.413 120.570 -0.031 0.000 2.947 35 I HA 0.015 4.185 4.170 -0.000 0.000 0.263 35 I C 1.718 177.829 176.117 -0.011 0.000 1.130 35 I CA 1.672 62.961 61.300 -0.018 0.000 1.448 35 I CB -1.084 36.907 38.000 -0.015 0.000 1.222 35 I HN 0.695 nan 8.210 nan 0.000 0.453 36 T N -1.630 112.918 114.554 -0.011 0.000 2.912 36 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 36 T C 1.152 175.852 174.700 -0.001 0.000 0.989 36 T CA -0.485 61.613 62.100 -0.004 0.000 0.995 36 T CB 1.847 70.712 68.868 -0.004 0.000 1.077 36 T HN -0.011 nan 8.240 nan 0.000 0.531 37 R N -0.062 120.441 120.500 0.005 0.000 2.120 37 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 37 R C 2.360 178.665 176.300 0.007 0.000 1.123 37 R CA 1.316 57.423 56.100 0.011 0.000 0.975 37 R CB -0.322 29.987 30.300 0.014 0.000 0.866 37 R HN 0.763 nan 8.270 nan 0.000 0.446 38 E N 0.826 121.028 120.200 0.003 0.000 2.110 38 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 38 E C 1.126 177.724 176.600 -0.004 0.000 0.988 38 E CA 1.504 57.905 56.400 0.001 0.000 0.804 38 E CB -0.087 29.613 29.700 -0.000 0.000 0.745 38 E HN 0.202 nan 8.360 nan 0.000 0.458 39 D N -0.675 119.719 120.400 -0.011 0.000 2.178 39 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 39 D C 1.889 178.172 176.300 -0.029 0.000 0.980 39 D CA 0.883 54.869 54.000 -0.023 0.000 0.842 39 D CB -0.030 40.751 40.800 -0.031 0.000 0.948 39 D HN 0.135 nan 8.370 nan 0.000 0.472 40 V N 0.967 120.869 119.914 -0.019 0.000 2.407 40 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 40 V C 2.435 178.533 176.094 0.006 0.000 1.041 40 V CA 1.225 63.517 62.300 -0.014 0.000 1.040 40 V CB -0.297 31.533 31.823 0.013 0.000 0.671 40 V HN 0.106 nan 8.190 nan 0.000 0.455 41 R N -0.076 120.431 120.500 0.013 0.000 2.096 41 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 41 R C 2.327 178.636 176.300 0.015 0.000 1.127 41 R CA 1.662 57.774 56.100 0.020 0.000 0.968 41 R CB -0.263 30.047 30.300 0.017 0.000 0.861 41 R HN 0.624 nan 8.270 nan 0.000 0.440 42 E N 1.088 121.291 120.200 0.004 0.000 2.031 42 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 42 E C 1.982 178.582 176.600 0.000 0.000 0.994 42 E CA 0.908 57.309 56.400 0.000 0.000 0.800 42 E CB 0.027 29.722 29.700 -0.008 0.000 0.752 42 E HN 0.257 nan 8.360 nan 0.000 0.447 43 L N 0.382 121.597 121.223 -0.013 0.000 2.191 43 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 43 L C 2.421 179.303 176.870 0.019 0.000 1.103 43 L CA 0.411 55.240 54.840 -0.019 0.000 0.769 43 L CB -0.136 41.880 42.059 -0.073 0.000 0.908 43 L HN 0.123 nan 8.230 nan 0.000 0.438 44 V N -0.494 119.441 119.914 0.034 0.000 2.358 44 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 44 V C 1.964 178.092 176.094 0.057 0.000 1.047 44 V CA 1.739 64.079 62.300 0.066 0.000 1.035 44 V CB -0.428 31.435 31.823 0.066 0.000 0.658 44 V HN 0.432 nan 8.190 nan 0.000 0.452 45 D N -0.110 120.313 120.400 0.038 0.000 2.264 45 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 45 D C 2.006 178.326 176.300 0.033 0.000 0.966 45 D CA 0.918 54.937 54.000 0.031 0.000 0.864 45 D CB -0.035 40.777 40.800 0.021 0.000 0.933 45 D HN 0.573 nan 8.370 nan 0.000 0.499 46 E N -0.439 119.782 120.200 0.034 0.000 2.478 46 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 46 E C 1.238 177.874 176.600 0.060 0.000 1.045 46 E CA 0.304 56.726 56.400 0.036 0.000 0.868 46 E CB 0.401 30.115 29.700 0.023 0.000 0.885 46 E HN 0.237 nan 8.360 nan 0.000 0.505 47 G N 0.954 109.803 108.800 0.081 0.000 2.143 47 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.249 47 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.249 47 G C 1.000 176.027 174.900 0.211 0.000 0.981 47 G CA 0.400 45.575 45.100 0.125 0.000 0.665 47 G HN 0.418 nan 8.290 nan 0.000 0.528 48 A N -0.815 122.096 122.820 0.152 0.000 2.014 48 A HA 0.566 4.886 4.320 -0.000 0.000 0.218 48 A C 1.127 178.815 177.584 0.173 0.000 1.163 48 A CA 1.258 53.373 52.037 0.130 0.000 0.652 48 A CB 0.079 19.079 19.000 0.001 0.000 0.808 48 A HN 0.792 nan 8.150 nan 0.000 0.449 49 I N -0.197 120.501 120.570 0.213 0.000 2.465 49 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 49 I C -0.691 175.642 176.117 0.360 0.000 1.014 49 I CA -0.385 61.108 61.300 0.321 0.000 1.093 49 I CB 1.860 39.994 38.000 0.224 0.000 1.267 49 I HN 0.284 nan 8.210 nan 0.000 0.431 50 Q N 3.745 123.826 119.800 0.467 0.000 2.511 50 Q HA 0.757 5.097 4.340 -0.000 0.000 0.289 50 Q C -1.257 174.884 176.000 0.235 0.000 1.021 50 Q CA -1.023 54.959 55.803 0.298 0.000 0.785 50 Q CB 2.823 31.693 28.738 0.221 0.000 1.472 50 Q HN 0.735 nan 8.270 nan 0.000 0.411 51 A N 1.443 124.337 122.820 0.123 0.000 2.288 51 A HA 0.544 4.864 4.320 -0.000 0.000 0.320 51 A C -0.700 176.907 177.584 0.038 0.000 1.217 51 A CA -0.444 51.641 52.037 0.081 0.000 0.840 51 A CB 0.718 19.751 19.000 0.055 0.000 1.179 51 A HN 0.556 nan 8.150 nan 0.000 0.504 52 K N 1.367 121.789 120.400 0.036 0.000 2.219 52 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 52 K C -0.441 176.155 176.600 -0.007 0.000 1.008 52 K CA -0.046 56.238 56.287 -0.004 0.000 0.928 52 K CB 0.415 32.922 32.500 0.011 0.000 0.983 52 K HN 0.719 nan 8.250 nan 0.000 0.484 53 D N 2.047 122.435 120.400 -0.021 0.000 2.304 53 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 53 D C -0.384 175.911 176.300 -0.009 0.000 1.089 53 D CA -0.159 53.832 54.000 -0.015 0.000 0.910 53 D CB 1.071 41.858 40.800 -0.022 0.000 1.199 53 D HN 0.404 nan 8.370 nan 0.000 0.426 54 K N 0.363 120.759 120.400 -0.006 0.000 2.118 54 K HA 0.333 4.652 4.320 -0.000 0.000 0.264 54 K C 0.193 176.790 176.600 -0.005 0.000 1.000 54 K CA -0.818 55.466 56.287 -0.004 0.000 0.929 54 K CB 1.539 34.038 32.500 -0.001 0.000 1.021 54 K HN 0.283 nan 8.250 nan 0.000 0.463 55 K N 0.083 120.481 120.400 -0.005 0.000 2.132 55 K HA 0.535 4.855 4.320 -0.000 0.000 0.241 55 K C -0.502 176.096 176.600 -0.003 0.000 1.000 55 K CA -0.933 55.351 56.287 -0.005 0.000 0.911 55 K CB 1.521 34.018 32.500 -0.005 0.000 1.093 55 K HN 0.746 nan 8.250 nan 0.000 0.460 56 G N 1.117 109.915 108.800 -0.003 0.000 2.662 56 G HA2 0.251 4.211 3.960 -0.000 0.000 0.302 56 G HA3 0.251 4.211 3.960 -0.000 0.000 0.302 56 G C -1.412 173.487 174.900 -0.002 0.000 1.389 56 G CA -0.943 44.156 45.100 -0.002 0.000 0.998 56 G HN 0.580 nan 8.290 nan 0.000 0.502 57 N N 0.618 119.318 118.700 -0.001 0.000 2.492 57 N HA 0.252 4.992 4.740 -0.000 0.000 0.260 57 N C 0.524 176.034 175.510 -0.001 0.000 1.215 57 N CA 0.082 53.131 53.050 -0.001 0.000 0.923 57 N CB 1.089 39.576 38.487 0.001 0.000 1.092 57 N HN 0.350 nan 8.380 nan 0.000 0.448 58 S N 1.413 117.112 115.700 -0.001 0.000 2.564 58 S HA 0.190 4.660 4.470 -0.000 0.000 0.278 58 S C 1.113 175.713 174.600 0.001 0.000 1.333 58 S CA -0.333 57.867 58.200 -0.001 0.000 1.048 58 S CB 0.965 64.164 63.200 -0.001 0.000 0.900 58 S HN 0.407 nan 8.310 nan 0.000 0.505 59 R N 1.382 121.883 120.500 0.001 0.000 2.613 59 R HA 0.168 4.508 4.340 -0.000 0.000 0.361 59 R C 1.838 178.139 176.300 0.002 0.000 1.072 59 R CA -0.105 55.996 56.100 0.002 0.000 1.089 59 R CB 0.152 30.453 30.300 0.002 0.000 1.343 59 R HN 0.794 nan 8.270 nan 0.000 0.571 60 G N 1.248 110.049 108.800 0.001 0.000 2.404 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 60 G C 1.402 176.303 174.900 0.002 0.000 1.174 60 G CA 0.243 45.344 45.100 0.001 0.000 0.780 60 G HN 0.224 nan 8.290 nan 0.000 0.537 61 R N 0.645 121.147 120.500 0.003 0.000 2.148 61 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 61 R C 2.909 179.214 176.300 0.008 0.000 1.103 61 R CA 0.918 57.021 56.100 0.005 0.000 0.983 61 R CB -0.303 30.000 30.300 0.005 0.000 0.874 61 R HN 0.348 nan 8.270 nan 0.000 0.451 62 A N 1.579 124.404 122.820 0.007 0.000 1.873 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 62 A C 2.111 179.702 177.584 0.010 0.000 1.186 62 A CA 1.078 53.120 52.037 0.009 0.000 0.616 62 A CB -0.310 18.695 19.000 0.007 0.000 0.823 62 A HN 0.186 nan 8.150 nan 0.000 0.442 63 R N -0.280 120.225 120.500 0.008 0.000 2.091 63 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 63 R C 2.176 178.482 176.300 0.009 0.000 1.136 63 R CA 1.655 57.759 56.100 0.008 0.000 0.959 63 R CB -0.354 29.949 30.300 0.004 0.000 0.856 63 R HN 0.672 nan 8.270 nan 0.000 0.437 64 E N 0.112 120.317 120.200 0.008 0.000 2.085 64 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 64 E C 2.126 178.738 176.600 0.020 0.000 0.994 64 E CA 0.980 57.386 56.400 0.010 0.000 0.801 64 E CB -0.084 29.620 29.700 0.007 0.000 0.743 64 E HN 0.235 nan 8.360 nan 0.000 0.453 65 R N 1.008 121.521 120.500 0.022 0.000 2.081 65 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 65 R C 2.221 178.543 176.300 0.036 0.000 1.131 65 R CA 1.576 57.695 56.100 0.032 0.000 0.960 65 R CB -0.012 30.304 30.300 0.026 0.000 0.856 65 R HN 0.175 nan 8.270 nan 0.000 0.436 66 Q N 0.148 119.964 119.800 0.027 0.000 2.096 66 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 66 Q C 2.043 178.063 176.000 0.033 0.000 0.982 66 Q CA 1.981 57.799 55.803 0.026 0.000 0.850 66 Q CB 0.070 28.819 28.738 0.018 0.000 0.901 66 Q HN 0.328 nan 8.270 nan 0.000 0.422 67 K N 0.317 120.736 120.400 0.030 0.000 1.985 67 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 67 K C 2.054 178.691 176.600 0.063 0.000 1.047 67 K CA 0.961 57.267 56.287 0.032 0.000 0.932 67 K CB -0.017 32.487 32.500 0.007 0.000 0.716 67 K HN 0.007 nan 8.250 nan 0.000 0.439 68 K N 0.965 121.409 120.400 0.074 0.000 2.044 68 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 68 K C 2.147 178.833 176.600 0.143 0.000 1.049 68 K CA 1.525 57.897 56.287 0.141 0.000 0.927 68 K CB -0.284 32.303 32.500 0.145 0.000 0.713 68 K HN 0.190 nan 8.250 nan 0.000 0.443 69 R N 0.129 120.685 120.500 0.094 0.000 2.115 69 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 69 R C 2.331 178.652 176.300 0.035 0.000 1.100 69 R CA 0.919 57.058 56.100 0.065 0.000 0.980 69 R CB -0.245 30.085 30.300 0.049 0.000 0.875 69 R HN 0.188 nan 8.270 nan 0.000 0.445 70 A N 0.048 122.895 122.820 0.046 0.000 2.015 70 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 70 A C 1.674 179.277 177.584 0.031 0.000 1.163 70 A CA 0.907 52.964 52.037 0.033 0.000 0.646 70 A CB -0.422 18.604 19.000 0.043 0.000 0.806 70 A HN 0.419 nan 8.150 nan 0.000 0.448 71 Y N 0.001 120.234 120.300 -0.111 0.000 2.529 71 Y HA 0.307 4.857 4.550 -0.000 0.000 0.290 71 Y C 1.528 177.242 175.900 -0.312 0.000 1.177 71 Y CA 0.338 58.317 58.100 -0.201 0.000 1.305 71 Y CB -0.145 38.171 38.460 -0.240 0.000 1.047 71 Y HN 0.456 nan 8.280 nan 0.000 0.522 72 G N -0.190 108.479 108.800 -0.218 0.000 2.141 72 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 72 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 72 G C -0.120 174.747 174.900 -0.054 0.000 0.984 72 G CA 0.219 45.197 45.100 -0.203 0.000 0.660 72 G HN 0.435 nan 8.290 nan 0.000 0.525 73 H N -0.331 118.777 119.070 0.064 0.000 2.559 73 H HA 0.593 5.149 4.556 -0.000 0.000 0.343 73 H C 1.271 176.628 175.328 0.048 0.000 1.209 73 H CA 0.206 56.297 56.048 0.071 0.000 1.287 73 H CB 0.697 30.534 29.762 0.125 0.000 1.650 73 H HN 0.391 nan 8.280 nan 0.000 0.567 74 Q N -0.108 119.796 119.800 0.173 0.000 2.487 74 Q HA -0.199 4.141 4.340 -0.000 0.000 0.279 74 Q C -0.381 175.659 176.000 0.067 0.000 1.228 74 Q CA 0.766 56.623 55.803 0.090 0.000 0.873 74 Q CB -1.139 27.650 28.738 0.084 0.000 1.260 74 Q HN 0.569 nan 8.270 nan 0.000 0.471 75 K N -0.355 120.084 120.400 0.066 0.000 2.860 75 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 75 K C 0.510 177.130 176.600 0.034 0.000 1.127 75 K CA 0.229 56.542 56.287 0.043 0.000 1.050 75 K CB 1.280 33.803 32.500 0.039 0.000 0.745 75 K HN 0.248 nan 8.250 nan 0.000 0.459 76 G N 0.193 109.013 108.800 0.033 0.000 2.562 76 G HA2 0.335 4.295 3.960 -0.000 0.000 0.275 76 G HA3 0.335 4.295 3.960 -0.000 0.000 0.275 76 G C 1.147 176.057 174.900 0.017 0.000 1.196 76 G CA -0.004 45.110 45.100 0.023 0.000 0.908 76 G HN 0.128 nan 8.290 nan 0.000 0.524 77 A N 0.398 123.225 122.820 0.012 0.000 1.909 77 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 77 A C 2.569 180.158 177.584 0.009 0.000 1.223 77 A CA 2.740 54.783 52.037 0.009 0.000 0.658 77 A CB -1.244 17.761 19.000 0.007 0.000 0.831 77 A HN 1.423 nan 8.150 nan 0.000 0.462 78 G N -2.110 106.695 108.800 0.009 0.000 2.653 78 G HA2 0.081 4.041 3.960 -0.000 0.000 0.212 78 G HA3 0.081 4.041 3.960 -0.000 0.000 0.212 78 G C 1.324 176.230 174.900 0.009 0.000 1.138 78 G CA 1.183 46.288 45.100 0.008 0.000 0.782 78 G HN 0.516 nan 8.290 nan 0.000 0.535 79 S N -0.821 114.887 115.700 0.012 0.000 2.526 79 S HA 0.219 4.689 4.470 -0.000 0.000 0.220 79 S C 1.051 175.659 174.600 0.013 0.000 1.017 79 S CA -0.528 57.680 58.200 0.014 0.000 0.930 79 S CB 0.569 63.781 63.200 0.020 0.000 0.856 79 S HN 0.341 nan 8.310 nan 0.000 0.497 80 R N 1.207 121.714 120.500 0.012 0.000 2.390 80 R HA 0.349 4.689 4.340 -0.000 0.000 0.291 80 R C 0.564 176.869 176.300 0.008 0.000 1.070 80 R CA -0.035 56.072 56.100 0.011 0.000 1.014 80 R CB 0.585 30.891 30.300 0.010 0.000 1.007 80 R HN -0.087 nan 8.270 nan 0.000 0.466 81 K N 0.732 121.137 120.400 0.008 0.000 2.462 81 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 81 K C 0.521 177.124 176.600 0.006 0.000 1.268 81 K CA 0.406 56.697 56.287 0.007 0.000 0.933 81 K CB 0.812 33.316 32.500 0.007 0.000 1.162 81 K HN 0.697 nan 8.250 nan 0.000 0.527 82 G N 0.824 109.627 108.800 0.006 0.000 2.476 82 G HA2 0.275 4.235 3.960 -0.000 0.000 0.286 82 G HA3 0.275 4.235 3.960 -0.000 0.000 0.286 82 G C -0.792 174.111 174.900 0.005 0.000 1.177 82 G CA -0.336 44.767 45.100 0.006 0.000 0.870 82 G HN 0.043 nan 8.290 nan 0.000 0.528 83 K N 0.091 120.493 120.400 0.004 0.000 2.276 83 K HA 0.403 4.723 4.320 -0.000 0.000 0.259 83 K C 1.511 178.113 176.600 0.005 0.000 1.001 83 K CA 0.597 56.886 56.287 0.004 0.000 0.927 83 K CB 0.775 33.276 32.500 0.002 0.000 0.969 83 K HN 0.384 nan 8.250 nan 0.000 0.490 84 A N 2.432 125.255 122.820 0.004 0.000 1.865 84 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 84 A C 2.035 179.624 177.584 0.007 0.000 1.191 84 A CA 2.225 54.266 52.037 0.006 0.000 0.623 84 A CB -1.490 17.512 19.000 0.005 0.000 0.826 84 A HN 0.872 nan 8.150 nan 0.000 0.444 85 G N -1.146 107.657 108.800 0.006 0.000 2.498 85 G HA2 0.081 4.041 3.960 -0.000 0.000 0.219 85 G HA3 0.081 4.041 3.960 -0.000 0.000 0.219 85 G C 1.476 176.381 174.900 0.009 0.000 1.119 85 G CA 1.292 46.397 45.100 0.008 0.000 0.766 85 G HN 0.823 nan 8.290 nan 0.000 0.552 86 A N 0.533 123.358 122.820 0.007 0.000 1.975 86 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 86 A C 2.393 179.983 177.584 0.009 0.000 1.170 86 A CA 0.904 52.946 52.037 0.008 0.000 0.656 86 A CB -0.165 18.839 19.000 0.006 0.000 0.821 86 A HN 0.320 nan 8.150 nan 0.000 0.449 87 R N -1.114 119.391 120.500 0.009 0.000 2.115 87 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 87 R C 0.775 177.082 176.300 0.011 0.000 1.100 87 R CA 1.229 57.334 56.100 0.010 0.000 0.980 87 R CB 0.051 30.356 30.300 0.009 0.000 0.875 87 R HN 0.622 nan 8.270 nan 0.000 0.445 88 Q N 0.778 120.585 119.800 0.013 0.000 2.295 88 Q HA 0.119 4.459 4.340 -0.000 0.000 0.259 88 Q C -1.489 174.523 176.000 0.020 0.000 0.966 88 Q CA -0.467 55.346 55.803 0.016 0.000 0.763 88 Q CB 1.184 29.932 28.738 0.016 0.000 1.283 88 Q HN 0.004 nan 8.270 nan 0.000 0.445 89 N N 2.161 120.875 118.700 0.023 0.000 2.438 89 N HA -0.048 4.692 4.740 -0.000 0.000 0.267 89 N C 0.762 176.297 175.510 0.041 0.000 1.222 89 N CA 0.832 53.898 53.050 0.028 0.000 0.930 89 N CB 1.095 39.599 38.487 0.028 0.000 1.083 89 N HN 0.825 nan 8.380 nan 0.000 0.476 90 S N 4.306 120.030 115.700 0.040 0.000 2.368 90 S HA -0.144 4.327 4.470 -0.000 0.000 0.225 90 S C 1.706 176.364 174.600 0.097 0.000 1.030 90 S CA 0.700 58.934 58.200 0.057 0.000 0.999 90 S CB -0.098 63.120 63.200 0.030 0.000 0.844 90 S HN 0.599 nan 8.310 nan 0.000 0.459 91 K N 1.347 121.795 120.400 0.080 0.000 2.097 91 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 91 K C 2.215 178.919 176.600 0.173 0.000 1.050 91 K CA 1.627 57.987 56.287 0.123 0.000 0.938 91 K CB -0.363 32.179 32.500 0.069 0.000 0.718 91 K HN 0.637 nan 8.250 nan 0.000 0.442 92 E N 0.315 120.578 120.200 0.105 0.000 2.150 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 92 E C 1.480 178.122 176.600 0.071 0.000 0.985 92 E CA 1.396 57.843 56.400 0.077 0.000 0.814 92 E CB 0.022 29.750 29.700 0.047 0.000 0.752 92 E HN 0.279 nan 8.360 nan 0.000 0.466 93 D N -0.282 120.171 120.400 0.088 0.000 2.123 93 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 93 D C 1.577 177.931 176.300 0.091 0.000 0.976 93 D CA 1.084 55.128 54.000 0.072 0.000 0.831 93 D CB -0.258 40.588 40.800 0.077 0.000 0.974 93 D HN 0.382 nan 8.370 nan 0.000 0.469 94 W N 1.754 123.046 121.300 -0.013 0.000 2.402 94 W HA -0.122 4.538 4.660 -0.000 0.000 0.286 94 W C 1.327 177.837 176.519 -0.016 0.000 1.221 94 W CA 1.099 58.434 57.345 -0.017 0.000 1.257 94 W CB -0.138 29.308 29.460 -0.022 0.000 1.120 94 W HN 0.065 nan 8.180 nan 0.000 0.551 95 E N 0.468 120.592 120.200 -0.128 0.000 2.051 95 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 95 E C 2.382 178.830 176.600 -0.253 0.000 0.991 95 E CA 1.733 57.995 56.400 -0.230 0.000 0.799 95 E CB -0.647 29.042 29.700 -0.020 0.000 0.748 95 E HN 0.083 nan 8.360 nan 0.000 0.449 96 S N 0.600 116.214 115.700 -0.143 0.000 2.353 96 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 96 S C 1.998 176.498 174.600 -0.167 0.000 1.035 96 S CA 1.307 59.438 58.200 -0.115 0.000 1.025 96 S CB -0.044 63.122 63.200 -0.057 0.000 0.902 96 S HN 0.143 nan 8.310 nan 0.000 0.440 97 R N 0.160 120.541 120.500 -0.199 0.000 2.070 97 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 97 R C 2.324 178.422 176.300 -0.336 0.000 1.138 97 R CA 1.643 57.614 56.100 -0.214 0.000 0.936 97 R CB -0.647 29.560 30.300 -0.155 0.000 0.839 97 R HN 0.380 nan 8.270 nan 0.000 0.429 98 I N 1.462 121.644 120.570 -0.648 0.000 2.264 98 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 98 I C 2.069 177.951 176.117 -0.391 0.000 1.111 98 I CA 1.565 62.439 61.300 -0.711 0.000 1.382 98 I CB -0.495 36.715 38.000 -1.317 0.000 1.060 98 I HN 0.189 nan 8.210 nan 0.000 0.418 99 R N 0.020 120.336 120.500 -0.307 0.000 2.092 99 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 99 R C 2.246 178.480 176.300 -0.110 0.000 1.119 99 R CA 1.355 57.356 56.100 -0.164 0.000 0.970 99 R CB -0.282 29.945 30.300 -0.122 0.000 0.864 99 R HN 0.391 nan 8.270 nan 0.000 0.440 100 A N 0.804 123.551 122.820 -0.121 0.000 1.929 100 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 100 A C 1.962 179.505 177.584 -0.068 0.000 1.176 100 A CA 0.996 52.986 52.037 -0.078 0.000 0.628 100 A CB -0.216 18.739 19.000 -0.075 0.000 0.816 100 A HN 0.285 nan 8.150 nan 0.000 0.444 101 Q N -0.807 118.933 119.800 -0.099 0.000 2.119 101 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 101 Q C 2.283 178.257 176.000 -0.042 0.000 0.972 101 Q CA 1.232 56.988 55.803 -0.078 0.000 0.847 101 Q CB -0.074 28.614 28.738 -0.084 0.000 0.903 101 Q HN 0.606 nan 8.270 nan 0.000 0.433 102 R N -0.580 119.891 120.500 -0.049 0.000 2.119 102 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 102 R C 2.191 178.562 176.300 0.119 0.000 1.088 102 R CA 1.373 57.507 56.100 0.056 0.000 0.984 102 R CB -0.010 30.313 30.300 0.039 0.000 0.884 102 R HN 0.141 nan 8.270 nan 0.000 0.447 103 T N 0.981 115.564 114.554 0.049 0.000 2.821 103 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 103 T C 1.600 176.332 174.700 0.052 0.000 1.046 103 T CA 1.258 63.387 62.100 0.048 0.000 1.139 103 T CB -0.038 68.838 68.868 0.012 0.000 0.871 103 T HN 0.051 nan 8.240 nan 0.000 0.454 104 K N 1.633 122.054 120.400 0.035 0.000 1.985 104 K HA 0.053 4.373 4.320 -0.000 0.000 0.210 104 K C 2.024 178.668 176.600 0.073 0.000 1.047 104 K CA 1.387 57.691 56.287 0.027 0.000 0.932 104 K CB -0.870 31.625 32.500 -0.010 0.000 0.716 104 K HN 0.284 nan 8.250 nan 0.000 0.439 105 L N 0.364 121.665 121.223 0.130 0.000 2.187 105 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 105 L C 2.720 179.786 176.870 0.328 0.000 1.100 105 L CA 1.405 56.404 54.840 0.265 0.000 0.765 105 L CB -0.446 41.808 42.059 0.326 0.000 0.904 105 L HN 0.262 nan 8.230 nan 0.000 0.437 106 R N 0.576 121.224 120.500 0.247 0.000 2.092 106 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 106 R C 2.072 178.369 176.300 -0.006 0.000 1.119 106 R CA 1.354 57.508 56.100 0.089 0.000 0.970 106 R CB 0.038 30.395 30.300 0.096 0.000 0.864 106 R HN 0.440 nan 8.270 nan 0.000 0.440 107 E N 0.490 120.704 120.200 0.023 0.000 2.046 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 107 E C 2.051 178.647 176.600 -0.008 0.000 0.982 107 E CA 1.066 57.465 56.400 -0.002 0.000 0.800 107 E CB -0.078 29.625 29.700 0.005 0.000 0.756 107 E HN 0.328 nan 8.360 nan 0.000 0.449 108 L N 0.832 122.065 121.223 0.017 0.000 2.261 108 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 108 L C 2.672 179.540 176.870 -0.003 0.000 1.114 108 L CA 0.896 55.746 54.840 0.017 0.000 0.777 108 L CB -0.362 41.724 42.059 0.046 0.000 0.910 108 L HN 0.106 nan 8.230 nan 0.000 0.440 109 R N 0.224 120.698 120.500 -0.045 0.000 2.055 109 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 109 R C 1.887 178.120 176.300 -0.113 0.000 1.135 109 R CA 1.449 57.473 56.100 -0.126 0.000 0.959 109 R CB 0.010 30.078 30.300 -0.387 0.000 0.854 109 R HN 0.284 nan 8.270 nan 0.000 0.431 110 D N 0.577 120.910 120.400 -0.112 0.000 2.117 110 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 110 D C 1.552 177.821 176.300 -0.052 0.000 0.987 110 D CA 1.171 55.121 54.000 -0.082 0.000 0.829 110 D CB -0.281 40.477 40.800 -0.070 0.000 0.961 110 D HN 0.462 nan 8.370 nan 0.000 0.460 111 E N 0.250 120.426 120.200 -0.040 0.000 2.331 111 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 111 E C 1.275 177.862 176.600 -0.023 0.000 1.008 111 E CA 1.027 57.412 56.400 -0.026 0.000 0.843 111 E CB -0.061 29.628 29.700 -0.018 0.000 0.761 111 E HN 0.333 nan 8.360 nan 0.000 0.507 112 G N -0.627 108.156 108.800 -0.028 0.000 2.241 112 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 112 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 112 G C 1.112 176.006 174.900 -0.010 0.000 0.998 112 G CA 0.636 45.724 45.100 -0.021 0.000 0.621 112 G HN 0.361 nan 8.290 nan 0.000 0.519 113 T N 0.670 115.221 114.554 -0.006 0.000 2.778 113 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 113 T C 1.085 175.794 174.700 0.015 0.000 1.050 113 T CA 1.400 63.502 62.100 0.003 0.000 1.137 113 T CB 0.004 68.875 68.868 0.005 0.000 0.860 113 T HN 0.429 nan 8.240 nan 0.000 0.468 114 L N 1.293 122.531 121.223 0.024 0.000 2.362 114 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 114 L C 0.229 177.125 176.870 0.043 0.000 1.002 114 L CA -0.974 53.898 54.840 0.053 0.000 0.818 114 L CB 1.998 44.123 42.059 0.110 0.000 1.298 114 L HN 0.063 nan 8.230 nan 0.000 0.420 115 S N -0.448 115.285 115.700 0.055 0.000 2.584 115 S HA 0.105 4.575 4.470 -0.000 0.000 0.273 115 S C 1.121 175.768 174.600 0.078 0.000 1.311 115 S CA -0.193 58.032 58.200 0.043 0.000 1.034 115 S CB 1.494 64.718 63.200 0.039 0.000 0.939 115 S HN 0.733 nan 8.310 nan 0.000 0.513 116 S N 1.140 116.866 115.700 0.044 0.000 2.520 116 S HA -0.159 4.311 4.470 -0.000 0.000 0.249 116 S C 1.611 176.302 174.600 0.151 0.000 0.983 116 S CA 1.017 59.264 58.200 0.078 0.000 0.958 116 S CB -0.995 62.213 63.200 0.013 0.000 0.750 116 S HN 1.045 nan 8.310 nan 0.000 0.527 117 S N 0.947 116.714 115.700 0.111 0.000 2.475 117 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 117 S C 1.859 176.525 174.600 0.111 0.000 1.042 117 S CA -0.058 58.201 58.200 0.099 0.000 0.935 117 S CB -0.416 62.823 63.200 0.064 0.000 0.801 117 S HN 0.602 nan 8.310 nan 0.000 0.509 118 Q N -0.156 119.717 119.800 0.122 0.000 2.137 118 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 118 Q C 1.875 177.970 176.000 0.158 0.000 0.960 118 Q CA 1.352 57.227 55.803 0.121 0.000 0.847 118 Q CB -0.458 28.341 28.738 0.101 0.000 0.915 118 Q HN 0.732 nan 8.270 nan 0.000 0.448 119 Y N 1.918 122.254 120.300 0.060 0.000 2.097 119 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 119 Y C 2.453 178.417 175.900 0.107 0.000 1.152 119 Y CA 1.919 60.062 58.100 0.072 0.000 1.136 119 Y CB -0.118 38.360 38.460 0.029 0.000 0.975 119 Y HN -0.113 nan 8.280 nan 0.000 0.498 120 R N 1.154 121.669 120.500 0.025 0.000 2.096 120 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 120 R C 2.228 178.523 176.300 -0.008 0.000 1.139 120 R CA 2.189 58.248 56.100 -0.068 0.000 0.952 120 R CB -1.189 29.141 30.300 0.050 0.000 0.854 120 R HN 0.620 nan 8.270 nan 0.000 0.436 121 D N -0.422 120.009 120.400 0.052 0.000 2.123 121 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 121 D C 1.817 178.186 176.300 0.114 0.000 0.992 121 D CA 1.361 55.413 54.000 0.086 0.000 0.833 121 D CB 0.113 40.978 40.800 0.108 0.000 0.954 121 D HN 0.305 nan 8.370 nan 0.000 0.455 122 L N -0.418 120.876 121.223 0.119 0.000 2.072 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 122 L C 2.572 179.535 176.870 0.155 0.000 1.079 122 L CA 0.677 55.631 54.840 0.190 0.000 0.752 122 L CB -0.601 41.541 42.059 0.137 0.000 0.906 122 L HN 0.097 nan 8.230 nan 0.000 0.436 123 Y N 1.332 121.527 120.300 -0.174 0.000 2.128 123 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 123 Y C 2.237 178.091 175.900 -0.077 0.000 1.154 123 Y CA 2.019 59.988 58.100 -0.220 0.000 1.149 123 Y CB -0.108 38.043 38.460 -0.515 0.000 0.976 123 Y HN 0.209 nan 8.280 nan 0.000 0.505 124 D N -0.187 120.306 120.400 0.154 0.000 2.144 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 124 D C 1.955 178.253 176.300 -0.004 0.000 0.984 124 D CA 1.501 55.555 54.000 0.089 0.000 0.834 124 D CB -0.132 40.719 40.800 0.085 0.000 0.955 124 D HN 0.397 nan 8.370 nan 0.000 0.465 125 K N 0.152 120.548 120.400 -0.007 0.000 2.167 125 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 125 K C 2.066 178.537 176.600 -0.216 0.000 1.052 125 K CA 0.789 56.995 56.287 -0.135 0.000 0.956 125 K CB 0.068 32.465 32.500 -0.172 0.000 0.735 125 K HN 0.024 nan 8.250 nan 0.000 0.451 126 A N 1.357 124.160 122.820 -0.028 0.000 1.858 126 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 126 A C 2.408 179.975 177.584 -0.028 0.000 1.190 126 A CA 1.877 53.929 52.037 0.025 0.000 0.617 126 A CB -1.249 17.780 19.000 0.048 0.000 0.827 126 A HN 0.399 nan 8.150 nan 0.000 0.443 127 G N -0.954 107.785 108.800 -0.102 0.000 2.498 127 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 127 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 127 G C 1.195 176.139 174.900 0.073 0.000 1.119 127 G CA 1.108 46.213 45.100 0.009 0.000 0.766 127 G HN 0.785 nan 8.290 nan 0.000 0.552 128 G N -0.546 108.241 108.800 -0.021 0.000 3.042 128 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 128 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 128 G C 1.049 175.898 174.900 -0.085 0.000 1.166 128 G CA 0.422 45.482 45.100 -0.067 0.000 0.767 128 G HN 1.248 nan 8.290 nan 0.000 0.546 129 G N 0.501 109.300 108.800 -0.001 0.000 2.324 129 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 129 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 129 G C 0.679 175.478 174.900 -0.169 0.000 1.079 129 G CA 0.347 45.465 45.100 0.030 0.000 1.026 129 G HN 0.373 nan 8.290 nan 0.000 0.506 130 E N -1.095 118.841 120.200 -0.440 0.000 2.364 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.196 130 E C 0.623 176.787 176.600 -0.726 0.000 0.990 130 E CA 0.526 56.498 56.400 -0.714 0.000 0.886 130 E CB 0.261 29.268 29.700 -1.155 0.000 0.866 130 E HN 0.644 nan 8.360 nan 0.000 0.493 131 F N 1.208 121.113 119.950 -0.075 0.000 2.426 131 F HA 0.267 4.794 4.527 -0.000 0.000 0.348 131 F C 1.241 177.029 175.800 -0.020 0.000 1.124 131 F CA -0.946 57.016 58.000 -0.063 0.000 1.008 131 F CB 1.349 40.301 39.000 -0.081 0.000 1.139 131 F HN -0.286 nan 8.300 nan 0.000 0.452 132 D N 0.926 121.418 120.400 0.155 0.000 2.219 132 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 132 D C 0.726 177.074 176.300 0.080 0.000 0.970 132 D CA 1.141 55.199 54.000 0.097 0.000 0.851 132 D CB 0.284 41.126 40.800 0.069 0.000 0.943 132 D HN 0.530 nan 8.370 nan 0.000 0.488 133 S N -2.205 113.545 115.700 0.085 0.000 2.661 133 S HA 0.238 4.708 4.470 -0.000 0.000 0.268 133 S C 0.750 175.356 174.600 0.010 0.000 1.162 133 S CA -0.707 57.513 58.200 0.033 0.000 0.817 133 S CB 1.356 64.568 63.200 0.020 0.000 1.141 133 S HN -0.201 nan 8.310 nan 0.000 0.477 134 V N 1.472 121.374 119.914 -0.021 0.000 2.261 134 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 134 V C 3.107 179.172 176.094 -0.047 0.000 1.047 134 V CA 2.687 64.960 62.300 -0.046 0.000 1.015 134 V CB -1.654 30.145 31.823 -0.040 0.000 0.642 134 V HN 1.036 nan 8.190 nan 0.000 0.446 135 A N -0.088 122.719 122.820 -0.023 0.000 1.908 135 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 135 A C 2.026 179.606 177.584 -0.005 0.000 1.181 135 A CA 2.396 54.425 52.037 -0.014 0.000 0.627 135 A CB -0.804 18.194 19.000 -0.002 0.000 0.818 135 A HN 0.600 nan 8.150 nan 0.000 0.445 136 D N -1.090 119.319 120.400 0.015 0.000 2.218 136 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 136 D C 1.702 178.015 176.300 0.022 0.000 0.976 136 D CA 1.070 55.104 54.000 0.057 0.000 0.853 136 D CB -0.086 40.777 40.800 0.105 0.000 0.939 136 D HN 0.333 nan 8.370 nan 0.000 0.481 137 L N 0.560 121.705 121.223 -0.131 0.000 2.068 137 L HA 0.021 4.361 4.340 -0.000 0.000 0.204 137 L C 1.871 178.602 176.870 -0.232 0.000 1.076 137 L CA 1.623 56.177 54.840 -0.476 0.000 0.753 137 L CB -0.544 41.188 42.059 -0.544 0.000 0.910 137 L HN -0.032 nan 8.230 nan 0.000 0.439 138 E N -0.380 119.747 120.200 -0.122 0.000 2.058 138 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 138 E C 2.291 178.877 176.600 -0.023 0.000 0.997 138 E CA 1.504 57.866 56.400 -0.063 0.000 0.801 138 E CB -0.207 29.468 29.700 -0.042 0.000 0.746 138 E HN 0.447 nan 8.360 nan 0.000 0.450 139 R N -0.132 120.372 120.500 0.006 0.000 2.096 139 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 139 R C 2.393 178.734 176.300 0.068 0.000 1.139 139 R CA 1.780 57.902 56.100 0.037 0.000 0.952 139 R CB -0.528 29.808 30.300 0.060 0.000 0.854 139 R HN 0.295 nan 8.270 nan 0.000 0.436 140 Y N 1.443 121.727 120.300 -0.025 0.000 2.145 140 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 140 Y C 2.066 177.959 175.900 -0.012 0.000 1.145 140 Y CA 1.434 59.544 58.100 0.017 0.000 1.148 140 Y CB -0.322 38.187 38.460 0.082 0.000 0.981 140 Y HN -0.038 nan 8.280 nan 0.000 0.507 141 I N 0.333 120.890 120.570 -0.022 0.000 2.185 141 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 141 I C 0.707 176.747 176.117 -0.128 0.000 1.088 141 I CA 1.717 62.961 61.300 -0.093 0.000 1.347 141 I CB -0.504 37.473 38.000 -0.038 0.000 1.041 141 I HN 0.228 nan 8.210 nan 0.000 0.415 142 D N 2.140 122.486 120.400 -0.090 0.000 2.841 142 D HA 0.346 4.986 4.640 -0.000 0.000 0.244 142 D C 0.724 176.964 176.300 -0.100 0.000 1.228 142 D CA 0.704 54.659 54.000 -0.074 0.000 0.872 142 D CB -0.455 40.320 40.800 -0.041 0.000 1.082 142 D HN 0.371 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.715 122.820 -0.176 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 143 A CB 0.000 18.933 19.000 -0.113 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486