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 3i56_1_P 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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 2 D N 2.287 122.695 120.400 0.014 0.000 2.408 2 D HA 0.396 5.036 4.640 -0.000 0.000 0.261 2 D C 0.774 177.099 176.300 0.043 0.000 1.190 2 D CA -0.809 53.205 54.000 0.022 0.000 0.910 2 D CB 0.572 41.380 40.800 0.014 0.000 1.097 2 D HN 0.602 nan 8.370 nan 0.000 0.522 3 L N 2.029 123.296 121.223 0.072 0.000 2.612 3 L HA 0.055 4.395 4.340 -0.000 0.000 0.230 3 L C 2.085 179.051 176.870 0.160 0.000 1.140 3 L CA 0.082 55.015 54.840 0.155 0.000 0.896 3 L CB -0.352 41.873 42.059 0.275 0.000 1.065 3 L HN 0.287 nan 8.230 nan 0.000 0.447 4 S N 0.590 116.329 115.700 0.066 0.000 2.382 4 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 4 S C 2.206 176.829 174.600 0.039 0.000 1.027 4 S CA 0.940 59.155 58.200 0.025 0.000 0.991 4 S CB -0.224 62.979 63.200 0.005 0.000 0.823 4 S HN 0.407 nan 8.310 nan 0.000 0.469 5 A N 1.572 124.425 122.820 0.055 0.000 1.898 5 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 5 A C 2.294 179.925 177.584 0.079 0.000 1.181 5 A CA 1.561 53.628 52.037 0.051 0.000 0.620 5 A CB -0.808 18.216 19.000 0.039 0.000 0.819 5 A HN 0.533 nan 8.150 nan 0.000 0.442 6 Q N -0.052 119.827 119.800 0.133 0.000 2.167 6 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 6 Q C 1.976 178.157 176.000 0.302 0.000 0.970 6 Q CA 1.299 57.222 55.803 0.200 0.000 0.855 6 Q CB -0.113 28.746 28.738 0.201 0.000 0.911 6 Q HN 0.524 nan 8.270 nan 0.000 0.438 7 K N 0.244 120.773 120.400 0.216 0.000 2.147 7 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 7 K C 2.011 178.618 176.600 0.011 0.000 1.049 7 K CA 0.899 57.175 56.287 -0.018 0.000 0.936 7 K CB -0.045 32.320 32.500 -0.225 0.000 0.722 7 K HN 0.161 nan 8.250 nan 0.000 0.446 8 R N 1.051 121.573 120.500 0.036 0.000 2.062 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 8 R C 2.309 178.636 176.300 0.045 0.000 1.128 8 R CA 0.823 56.939 56.100 0.026 0.000 0.960 8 R CB -0.122 30.192 30.300 0.023 0.000 0.855 8 R HN 0.076 nan 8.270 nan 0.000 0.432 9 L N 0.320 121.584 121.223 0.069 0.000 2.056 9 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 9 L C 2.749 179.670 176.870 0.085 0.000 1.078 9 L CA 1.152 56.033 54.840 0.068 0.000 0.749 9 L CB -0.566 41.532 42.059 0.065 0.000 0.901 9 L HN 0.294 nan 8.230 nan 0.000 0.433 10 A N 0.264 123.167 122.820 0.137 0.000 1.940 10 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 10 A C 2.500 180.148 177.584 0.106 0.000 1.176 10 A CA 1.848 53.985 52.037 0.166 0.000 0.631 10 A CB -0.653 18.545 19.000 0.330 0.000 0.814 10 A HN 0.406 nan 8.150 nan 0.000 0.446 11 A N -0.663 122.199 122.820 0.069 0.000 2.014 11 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 11 A C 1.820 179.426 177.584 0.037 0.000 1.163 11 A CA 1.930 53.991 52.037 0.041 0.000 0.652 11 A CB -0.440 18.570 19.000 0.016 0.000 0.808 11 A HN 0.512 nan 8.150 nan 0.000 0.449 12 D N -1.048 119.375 120.400 0.038 0.000 2.162 12 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 12 D C 1.802 178.122 176.300 0.033 0.000 0.967 12 D CA 1.259 55.278 54.000 0.031 0.000 0.840 12 D CB 0.016 40.832 40.800 0.028 0.000 0.972 12 D HN 0.095 nan 8.370 nan 0.000 0.482 13 V N -0.006 119.933 119.914 0.042 0.000 2.407 13 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 13 V C 2.204 178.323 176.094 0.041 0.000 1.041 13 V CA 1.099 63.422 62.300 0.039 0.000 1.040 13 V CB -0.245 31.604 31.823 0.042 0.000 0.671 13 V HN 0.238 nan 8.190 nan 0.000 0.455 14 L N -0.082 121.172 121.223 0.052 0.000 2.465 14 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 14 L C 1.189 178.081 176.870 0.038 0.000 1.145 14 L CA 1.254 56.125 54.840 0.051 0.000 0.834 14 L CB -0.389 41.712 42.059 0.069 0.000 0.944 14 L HN 0.468 nan 8.230 nan 0.000 0.451 15 D N 0.654 121.073 120.400 0.033 0.000 2.705 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.240 15 D C -0.740 175.573 176.300 0.022 0.000 1.137 15 D CA 0.246 54.261 54.000 0.024 0.000 0.677 15 D CB -0.447 40.365 40.800 0.020 0.000 1.049 15 D HN 0.027 nan 8.370 nan 0.000 0.427 16 V N -0.469 119.460 119.914 0.025 0.000 3.160 16 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 16 V C 1.078 177.182 176.094 0.016 0.000 1.181 16 V CA -0.298 62.015 62.300 0.022 0.000 1.047 16 V CB 2.105 33.946 31.823 0.030 0.000 1.068 16 V HN 0.254 nan 8.190 nan 0.000 0.441 17 G N 0.401 109.207 108.800 0.010 0.000 2.527 17 G HA2 0.290 4.250 3.960 -0.000 0.000 0.248 17 G HA3 0.290 4.250 3.960 -0.000 0.000 0.248 17 G C 0.523 175.420 174.900 -0.005 0.000 1.231 17 G CA -0.283 44.818 45.100 0.002 0.000 0.838 17 G HN 0.818 nan 8.290 nan 0.000 0.570 18 K N 0.826 121.217 120.400 -0.016 0.000 2.218 18 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 18 K C 1.662 178.229 176.600 -0.055 0.000 1.046 18 K CA 1.085 57.348 56.287 -0.039 0.000 0.933 18 K CB 0.075 32.550 32.500 -0.042 0.000 0.728 18 K HN 0.419 nan 8.250 nan 0.000 0.454 19 N N 0.540 119.220 118.700 -0.033 0.000 2.461 19 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 19 N C 1.108 176.611 175.510 -0.012 0.000 1.134 19 N CA 0.491 53.523 53.050 -0.029 0.000 0.878 19 N CB 0.323 38.799 38.487 -0.018 0.000 0.972 19 N HN 0.203 nan 8.380 nan 0.000 0.456 20 R N 0.411 120.909 120.500 -0.003 0.000 2.335 20 R HA 0.098 4.438 4.340 -0.000 0.000 0.210 20 R C 0.387 176.717 176.300 0.051 0.000 0.892 20 R CA -0.045 56.068 56.100 0.023 0.000 1.048 20 R CB 0.668 30.980 30.300 0.021 0.000 1.067 20 R HN -0.020 nan 8.270 nan 0.000 0.524 21 V N -0.848 119.076 119.914 0.016 0.000 2.508 21 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 21 V C -0.637 175.489 176.094 0.052 0.000 1.041 21 V CA -0.845 61.480 62.300 0.043 0.000 1.016 21 V CB 0.518 32.329 31.823 -0.019 0.000 0.984 21 V HN 0.205 nan 8.190 nan 0.000 0.478 22 W N 6.388 127.695 121.300 0.012 0.000 2.520 22 W HA 0.763 5.423 4.660 0.000 0.000 0.323 22 W C -1.461 175.253 176.519 0.325 0.000 1.062 22 W CA -1.172 56.213 57.345 0.066 0.000 1.215 22 W CB 1.636 31.135 29.460 0.065 0.000 1.340 22 W HN 0.521 nan 8.180 nan 0.000 0.516 23 F N 5.111 124.696 119.950 -0.608 0.000 2.495 23 F HA 0.244 4.771 4.527 -0.000 0.000 0.327 23 F C 0.451 175.473 175.800 -1.296 0.000 1.103 23 F CA -1.870 55.725 58.000 -0.675 0.000 0.949 23 F CB 1.267 40.053 39.000 -0.356 0.000 1.142 23 F HN 0.308 nan 8.300 nan 0.000 0.457 24 N N 4.645 122.790 118.700 -0.925 0.000 2.431 24 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 24 N C -1.945 173.340 175.510 -0.374 0.000 1.184 24 N CA -1.054 51.526 53.050 -0.784 0.000 0.943 24 N CB 1.462 39.755 38.487 -0.323 0.000 1.080 24 N HN 0.186 nan 8.380 nan 0.000 0.477 25 P HA -0.022 nan 4.420 nan 0.000 0.231 25 P C 0.166 177.422 177.300 -0.073 0.000 1.158 25 P CA 1.065 64.089 63.100 -0.126 0.000 0.763 25 P CB 0.386 32.048 31.700 -0.063 0.000 0.805 26 E N -0.893 119.267 120.200 -0.066 0.000 2.364 26 E HA 0.108 4.458 4.350 -0.000 0.000 0.196 26 E C 1.247 177.815 176.600 -0.053 0.000 0.990 26 E CA 0.180 56.558 56.400 -0.036 0.000 0.886 26 E CB 0.136 29.833 29.700 -0.006 0.000 0.866 26 E HN 0.223 nan 8.360 nan 0.000 0.493 27 R N 0.907 121.354 120.500 -0.088 0.000 2.609 27 R HA 0.170 4.510 4.340 -0.000 0.000 0.326 27 R C 1.250 177.472 176.300 -0.129 0.000 1.090 27 R CA -0.065 55.975 56.100 -0.100 0.000 1.072 27 R CB 0.299 30.536 30.300 -0.106 0.000 1.330 27 R HN 0.173 nan 8.270 nan 0.000 0.572 28 Q N 0.018 119.753 119.800 -0.108 0.000 2.135 28 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 28 Q C 2.043 177.992 176.000 -0.086 0.000 0.981 28 Q CA 1.749 57.494 55.803 -0.096 0.000 0.856 28 Q CB -0.058 28.647 28.738 -0.055 0.000 0.902 28 Q HN 0.474 nan 8.270 nan 0.000 0.425 29 G N 0.857 109.616 108.800 -0.068 0.000 2.422 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 29 G C 0.998 175.858 174.900 -0.067 0.000 1.140 29 G CA 0.762 45.829 45.100 -0.056 0.000 0.775 29 G HN 0.264 nan 8.290 nan 0.000 0.545 30 D N 0.350 120.700 120.400 -0.084 0.000 2.234 30 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 30 D C 2.406 178.631 176.300 -0.125 0.000 0.962 30 D CA 0.412 54.359 54.000 -0.090 0.000 0.855 30 D CB 0.223 40.972 40.800 -0.086 0.000 0.951 30 D HN 0.376 nan 8.370 nan 0.000 0.500 31 I N 1.036 121.501 120.570 -0.176 0.000 2.876 31 I HA -0.079 4.091 4.170 -0.000 0.000 0.264 31 I C 2.482 178.503 176.117 -0.160 0.000 1.204 31 I CA 0.196 61.342 61.300 -0.257 0.000 1.485 31 I CB 0.011 37.723 38.000 -0.480 0.000 1.103 31 I HN -0.135 nan 8.210 nan 0.000 0.446 32 A N 0.541 123.301 122.820 -0.101 0.000 1.968 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 32 A C 1.753 179.311 177.584 -0.044 0.000 1.169 32 A CA 1.529 53.534 52.037 -0.053 0.000 0.638 32 A CB -0.334 18.643 19.000 -0.038 0.000 0.812 32 A HN 0.281 nan 8.150 nan 0.000 0.446 33 D N 0.225 120.593 120.400 -0.053 0.000 2.355 33 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 33 D C 0.767 177.042 176.300 -0.042 0.000 1.004 33 D CA 0.829 54.804 54.000 -0.041 0.000 0.880 33 D CB -0.182 40.594 40.800 -0.040 0.000 0.911 33 D HN 0.371 nan 8.370 nan 0.000 0.528 34 A N 1.192 123.976 122.820 -0.058 0.000 2.410 34 A HA 0.177 4.497 4.320 -0.000 0.000 0.292 34 A C 1.053 178.619 177.584 -0.031 0.000 1.232 34 A CA -0.173 51.831 52.037 -0.055 0.000 0.893 34 A CB -0.129 18.817 19.000 -0.090 0.000 1.131 34 A HN -0.033 nan 8.150 nan 0.000 0.530 35 I N 1.752 122.310 120.570 -0.020 0.000 2.681 35 I HA 0.004 4.174 4.170 -0.000 0.000 0.247 35 I C 1.838 177.953 176.117 -0.002 0.000 1.091 35 I CA 1.649 62.945 61.300 -0.008 0.000 1.442 35 I CB -1.255 36.740 38.000 -0.007 0.000 1.219 35 I HN 0.670 nan 8.210 nan 0.000 0.451 36 T N -0.899 113.653 114.554 -0.005 0.000 2.816 36 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 36 T C 1.218 175.919 174.700 0.002 0.000 0.993 36 T CA -0.366 61.734 62.100 0.000 0.000 0.994 36 T CB 1.392 70.259 68.868 -0.001 0.000 1.025 36 T HN 0.082 nan 8.240 nan 0.000 0.529 37 R N -0.097 120.408 120.500 0.007 0.000 2.148 37 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 37 R C 2.340 178.644 176.300 0.008 0.000 1.103 37 R CA 1.149 57.257 56.100 0.012 0.000 0.983 37 R CB -0.238 30.071 30.300 0.015 0.000 0.874 37 R HN 0.741 nan 8.270 nan 0.000 0.451 38 E N 0.770 120.972 120.200 0.003 0.000 2.106 38 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 38 E C 1.140 177.737 176.600 -0.005 0.000 0.984 38 E CA 1.258 57.658 56.400 0.001 0.000 0.806 38 E CB 0.026 29.726 29.700 -0.000 0.000 0.750 38 E HN 0.165 nan 8.360 nan 0.000 0.458 39 D N -0.717 119.677 120.400 -0.010 0.000 2.144 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 39 D C 1.880 178.162 176.300 -0.031 0.000 0.984 39 D CA 0.886 54.873 54.000 -0.022 0.000 0.834 39 D CB -0.083 40.701 40.800 -0.027 0.000 0.955 39 D HN 0.108 nan 8.370 nan 0.000 0.465 40 V N 0.893 120.795 119.914 -0.021 0.000 2.323 40 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 40 V C 2.420 178.511 176.094 -0.005 0.000 1.041 40 V CA 1.373 63.660 62.300 -0.020 0.000 1.025 40 V CB -0.344 31.485 31.823 0.011 0.000 0.656 40 V HN 0.106 nan 8.190 nan 0.000 0.451 41 R N -0.086 120.418 120.500 0.006 0.000 2.127 41 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 41 R C 2.346 178.650 176.300 0.007 0.000 1.134 41 R CA 1.770 57.877 56.100 0.012 0.000 0.975 41 R CB -0.280 30.028 30.300 0.012 0.000 0.865 41 R HN 0.628 nan 8.270 nan 0.000 0.447 42 E N 0.893 121.090 120.200 -0.004 0.000 2.106 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 42 E C 1.757 178.351 176.600 -0.010 0.000 0.984 42 E CA 0.786 57.182 56.400 -0.007 0.000 0.806 42 E CB 0.090 29.782 29.700 -0.013 0.000 0.750 42 E HN 0.282 nan 8.360 nan 0.000 0.458 43 L N 0.145 121.353 121.223 -0.025 0.000 2.395 43 L HA -0.074 4.266 4.340 -0.000 0.000 0.218 43 L C 2.143 179.011 176.870 -0.003 0.000 1.130 43 L CA 0.047 54.864 54.840 -0.038 0.000 0.826 43 L CB 0.166 42.166 42.059 -0.098 0.000 0.941 43 L HN 0.082 nan 8.230 nan 0.000 0.451 44 V N -0.652 119.272 119.914 0.017 0.000 2.407 44 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 44 V C 1.868 177.989 176.094 0.044 0.000 1.041 44 V CA 1.525 63.855 62.300 0.049 0.000 1.040 44 V CB -0.314 31.541 31.823 0.052 0.000 0.671 44 V HN 0.380 nan 8.190 nan 0.000 0.455 45 D N 0.093 120.509 120.400 0.027 0.000 2.219 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 45 D C 2.048 178.363 176.300 0.024 0.000 0.970 45 D CA 0.929 54.943 54.000 0.023 0.000 0.851 45 D CB -0.072 40.737 40.800 0.015 0.000 0.943 45 D HN 0.537 nan 8.370 nan 0.000 0.488 46 E N -0.480 119.734 120.200 0.022 0.000 2.435 46 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 46 E C 1.247 177.874 176.600 0.046 0.000 1.029 46 E CA 0.397 56.811 56.400 0.024 0.000 0.865 46 E CB 0.322 30.027 29.700 0.009 0.000 0.833 46 E HN 0.264 nan 8.360 nan 0.000 0.510 47 G N 0.768 109.607 108.800 0.065 0.000 2.159 47 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.256 47 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.256 47 G C 1.022 176.039 174.900 0.195 0.000 0.977 47 G CA 0.420 45.588 45.100 0.112 0.000 0.652 47 G HN 0.418 nan 8.290 nan 0.000 0.531 48 A N -0.638 122.256 122.820 0.123 0.000 1.929 48 A HA 0.506 4.826 4.320 -0.000 0.000 0.216 48 A C 1.217 178.863 177.584 0.103 0.000 1.176 48 A CA 1.294 53.379 52.037 0.080 0.000 0.628 48 A CB 0.029 18.996 19.000 -0.055 0.000 0.816 48 A HN 0.782 nan 8.150 nan 0.000 0.444 49 I N -0.044 120.600 120.570 0.123 0.000 2.354 49 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 49 I C -0.425 175.883 176.117 0.319 0.000 0.989 49 I CA -0.205 61.231 61.300 0.227 0.000 1.188 49 I CB 1.564 39.629 38.000 0.108 0.000 1.342 49 I HN 0.318 nan 8.210 nan 0.000 0.457 50 Q N 3.674 123.747 119.800 0.456 0.000 2.456 50 Q HA 0.754 5.094 4.340 -0.000 0.000 0.284 50 Q C -1.252 174.902 176.000 0.257 0.000 1.061 50 Q CA -0.913 55.072 55.803 0.303 0.000 0.799 50 Q CB 3.017 31.894 28.738 0.231 0.000 1.445 50 Q HN 0.759 nan 8.270 nan 0.000 0.411 51 A N 1.703 124.604 122.820 0.135 0.000 2.288 51 A HA 0.559 4.879 4.320 -0.000 0.000 0.320 51 A C -0.856 176.754 177.584 0.044 0.000 1.217 51 A CA -0.496 51.599 52.037 0.096 0.000 0.840 51 A CB 0.784 19.825 19.000 0.068 0.000 1.179 51 A HN 0.571 nan 8.150 nan 0.000 0.504 52 K N 1.353 121.776 120.400 0.040 0.000 2.258 52 K HA 0.220 4.540 4.320 -0.000 0.000 0.264 52 K C -0.573 176.023 176.600 -0.007 0.000 1.007 52 K CA -0.038 56.246 56.287 -0.005 0.000 0.941 52 K CB 0.417 32.922 32.500 0.007 0.000 0.966 52 K HN 0.688 nan 8.250 nan 0.000 0.480 53 D N 2.667 123.053 120.400 -0.023 0.000 2.308 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.251 53 D C -0.371 175.923 176.300 -0.011 0.000 1.127 53 D CA -0.099 53.891 54.000 -0.017 0.000 0.876 53 D CB 0.927 41.712 40.800 -0.025 0.000 1.176 53 D HN 0.358 nan 8.370 nan 0.000 0.446 54 K N 0.874 121.271 120.400 -0.005 0.000 2.218 54 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 54 K C 0.233 176.830 176.600 -0.005 0.000 1.022 54 K CA -0.771 55.514 56.287 -0.003 0.000 0.946 54 K CB 1.295 33.795 32.500 -0.000 0.000 1.000 54 K HN 0.261 nan 8.250 nan 0.000 0.468 55 K N 0.421 120.818 120.400 -0.004 0.000 2.109 55 K HA 0.564 4.884 4.320 -0.000 0.000 0.243 55 K C -0.336 176.263 176.600 -0.003 0.000 1.006 55 K CA -0.934 55.350 56.287 -0.005 0.000 0.917 55 K CB 1.374 33.871 32.500 -0.005 0.000 1.081 55 K HN 0.721 nan 8.250 nan 0.000 0.468 56 G N 0.734 109.532 108.800 -0.003 0.000 2.682 56 G HA2 0.279 4.239 3.960 -0.000 0.000 0.300 56 G HA3 0.279 4.239 3.960 -0.000 0.000 0.300 56 G C -1.545 173.354 174.900 -0.002 0.000 1.391 56 G CA -1.102 43.996 45.100 -0.002 0.000 0.990 56 G HN 0.610 nan 8.290 nan 0.000 0.501 57 N N 0.500 119.200 118.700 -0.001 0.000 2.492 57 N HA 0.293 5.034 4.740 -0.000 0.000 0.262 57 N C 0.309 175.819 175.510 -0.001 0.000 1.202 57 N CA 0.124 53.174 53.050 -0.000 0.000 0.926 57 N CB 0.964 39.452 38.487 0.001 0.000 1.078 57 N HN 0.331 nan 8.380 nan 0.000 0.454 58 S N 1.810 117.509 115.700 -0.001 0.000 2.443 58 S HA 0.094 4.564 4.470 -0.000 0.000 0.284 58 S C 1.095 175.695 174.600 -0.000 0.000 1.206 58 S CA -0.404 57.795 58.200 -0.001 0.000 1.074 58 S CB 0.426 63.625 63.200 -0.002 0.000 0.963 58 S HN 0.420 nan 8.310 nan 0.000 0.501 59 R N 2.235 122.735 120.500 -0.000 0.000 2.320 59 R HA 0.039 4.379 4.340 -0.000 0.000 0.211 59 R C 2.123 178.424 176.300 0.001 0.000 0.931 59 R CA 0.146 56.247 56.100 0.001 0.000 1.071 59 R CB -0.225 30.076 30.300 0.001 0.000 1.025 59 R HN 0.778 nan 8.270 nan 0.000 0.495 60 G N 0.780 109.580 108.800 -0.000 0.000 2.418 60 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 60 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 60 G C 1.486 176.386 174.900 0.001 0.000 1.158 60 G CA 0.222 45.322 45.100 -0.001 0.000 0.771 60 G HN 0.239 nan 8.290 nan 0.000 0.545 61 R N 0.128 120.629 120.500 0.002 0.000 2.189 61 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 61 R C 2.843 179.147 176.300 0.007 0.000 1.074 61 R CA 0.887 56.990 56.100 0.005 0.000 0.991 61 R CB -0.106 30.198 30.300 0.005 0.000 0.883 61 R HN 0.367 nan 8.270 nan 0.000 0.457 62 A N 0.519 123.343 122.820 0.006 0.000 1.930 62 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 62 A C 1.921 179.510 177.584 0.007 0.000 1.176 62 A CA 0.701 52.742 52.037 0.008 0.000 0.632 62 A CB -0.113 18.891 19.000 0.006 0.000 0.819 62 A HN 0.167 nan 8.150 nan 0.000 0.445 63 R N -0.326 120.177 120.500 0.004 0.000 2.115 63 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 63 R C 2.027 178.328 176.300 0.002 0.000 1.111 63 R CA 1.348 57.449 56.100 0.002 0.000 0.976 63 R CB -0.197 30.102 30.300 -0.002 0.000 0.870 63 R HN 0.640 nan 8.270 nan 0.000 0.445 64 E N 0.270 120.472 120.200 0.003 0.000 2.072 64 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 64 E C 2.074 178.682 176.600 0.013 0.000 0.985 64 E CA 0.807 57.210 56.400 0.004 0.000 0.801 64 E CB 0.074 29.777 29.700 0.006 0.000 0.750 64 E HN 0.181 nan 8.360 nan 0.000 0.452 65 R N 0.544 121.054 120.500 0.018 0.000 2.092 65 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 65 R C 2.218 178.535 176.300 0.029 0.000 1.119 65 R CA 1.201 57.317 56.100 0.027 0.000 0.970 65 R CB 0.101 30.415 30.300 0.024 0.000 0.864 65 R HN 0.190 nan 8.270 nan 0.000 0.440 66 Q N -0.148 119.664 119.800 0.020 0.000 2.167 66 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 66 Q C 1.866 177.879 176.000 0.021 0.000 0.970 66 Q CA 1.367 57.182 55.803 0.020 0.000 0.855 66 Q CB 0.147 28.892 28.738 0.013 0.000 0.911 66 Q HN 0.256 nan 8.270 nan 0.000 0.438 67 K N 0.466 120.874 120.400 0.013 0.000 2.057 67 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 67 K C 1.999 178.612 176.600 0.022 0.000 1.050 67 K CA 0.897 57.185 56.287 0.002 0.000 0.935 67 K CB 0.110 32.596 32.500 -0.023 0.000 0.715 67 K HN 0.047 nan 8.250 nan 0.000 0.439 68 K N 0.553 120.975 120.400 0.037 0.000 2.057 68 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 68 K C 2.103 178.755 176.600 0.088 0.000 1.050 68 K CA 1.011 57.340 56.287 0.070 0.000 0.935 68 K CB -0.074 32.485 32.500 0.097 0.000 0.715 68 K HN 0.133 nan 8.250 nan 0.000 0.439 69 R N 0.371 120.913 120.500 0.071 0.000 2.189 69 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 69 R C 2.177 178.509 176.300 0.053 0.000 1.074 69 R CA 0.819 56.957 56.100 0.064 0.000 0.991 69 R CB -0.100 30.229 30.300 0.048 0.000 0.883 69 R HN 0.143 nan 8.270 nan 0.000 0.457 70 A N -0.074 122.780 122.820 0.057 0.000 2.016 70 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 70 A C 1.514 179.150 177.584 0.086 0.000 1.162 70 A CA 0.618 52.689 52.037 0.056 0.000 0.662 70 A CB -0.248 18.780 19.000 0.047 0.000 0.812 70 A HN 0.371 nan 8.150 nan 0.000 0.450 71 Y N 0.240 120.493 120.300 -0.079 0.000 2.471 71 Y HA 0.335 4.885 4.550 -0.000 0.000 0.286 71 Y C 1.513 177.348 175.900 -0.109 0.000 1.188 71 Y CA 0.019 58.035 58.100 -0.140 0.000 1.286 71 Y CB -0.325 37.982 38.460 -0.255 0.000 1.072 71 Y HN 0.433 nan 8.280 nan 0.000 0.517 72 G N -0.244 108.521 108.800 -0.059 0.000 2.176 72 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 72 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 72 G C 0.036 175.050 174.900 0.190 0.000 0.979 72 G CA 0.391 45.495 45.100 0.006 0.000 0.641 72 G HN 0.466 nan 8.290 nan 0.000 0.530 73 H N -0.467 118.586 119.070 -0.029 0.000 2.499 73 H HA 0.629 5.185 4.556 -0.000 0.000 0.352 73 H C 1.369 176.706 175.328 0.015 0.000 1.237 73 H CA 0.113 56.161 56.048 0.001 0.000 1.343 73 H CB 0.349 30.143 29.762 0.053 0.000 1.578 73 H HN 0.359 nan 8.280 nan 0.000 0.577 74 Q N -0.654 119.224 119.800 0.130 0.000 2.480 74 Q HA -0.230 4.110 4.340 -0.000 0.000 0.265 74 Q C -0.255 175.771 176.000 0.045 0.000 1.072 74 Q CA 0.975 56.819 55.803 0.070 0.000 1.018 74 Q CB -0.848 27.937 28.738 0.079 0.000 1.433 74 Q HN 0.546 nan 8.270 nan 0.000 0.513 75 K N -0.266 120.155 120.400 0.036 0.000 2.792 75 K HA 0.245 4.565 4.320 -0.000 0.000 0.207 75 K C 0.591 177.195 176.600 0.006 0.000 1.103 75 K CA 0.263 56.563 56.287 0.022 0.000 1.048 75 K CB 1.073 33.589 32.500 0.027 0.000 0.777 75 K HN 0.250 nan 8.250 nan 0.000 0.468 76 G N 0.137 108.935 108.800 -0.002 0.000 2.653 76 G HA2 0.236 4.196 3.960 -0.000 0.000 0.265 76 G HA3 0.236 4.196 3.960 -0.000 0.000 0.265 76 G C 1.086 175.982 174.900 -0.006 0.000 1.237 76 G CA -0.009 45.084 45.100 -0.012 0.000 0.946 76 G HN 0.172 nan 8.290 nan 0.000 0.522 77 A N -0.494 122.321 122.820 -0.009 0.000 1.986 77 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 77 A C 2.335 179.917 177.584 -0.004 0.000 1.171 77 A CA 2.221 54.254 52.037 -0.006 0.000 0.640 77 A CB -0.662 18.334 19.000 -0.008 0.000 0.811 77 A HN 1.175 nan 8.150 nan 0.000 0.451 78 G N -1.966 106.831 108.800 -0.005 0.000 3.181 78 G HA2 0.275 4.235 3.960 -0.000 0.000 0.219 78 G HA3 0.275 4.235 3.960 -0.000 0.000 0.219 78 G C 0.939 175.839 174.900 0.000 0.000 1.182 78 G CA 0.827 45.925 45.100 -0.003 0.000 0.791 78 G HN 0.440 nan 8.290 nan 0.000 0.537 79 S N -0.622 115.079 115.700 0.002 0.000 2.578 79 S HA 0.233 4.703 4.470 -0.000 0.000 0.228 79 S C 0.935 175.538 174.600 0.006 0.000 1.022 79 S CA -0.520 57.683 58.200 0.006 0.000 0.967 79 S CB 0.705 63.911 63.200 0.009 0.000 0.914 79 S HN 0.318 nan 8.310 nan 0.000 0.515 80 R N 1.185 121.687 120.500 0.004 0.000 2.357 80 R HA 0.408 4.748 4.340 -0.000 0.000 0.296 80 R C 0.449 176.752 176.300 0.004 0.000 1.052 80 R CA -0.172 55.931 56.100 0.004 0.000 0.988 80 R CB 0.733 31.035 30.300 0.003 0.000 1.025 80 R HN -0.093 nan 8.270 nan 0.000 0.469 81 K N 0.926 121.328 120.400 0.004 0.000 2.380 81 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 81 K C 0.689 177.291 176.600 0.003 0.000 1.201 81 K CA 0.531 56.820 56.287 0.003 0.000 0.916 81 K CB 0.551 33.053 32.500 0.004 0.000 1.187 81 K HN 0.700 nan 8.250 nan 0.000 0.498 82 G N 0.660 109.462 108.800 0.004 0.000 2.528 82 G HA2 0.269 4.229 3.960 -0.000 0.000 0.289 82 G HA3 0.269 4.229 3.960 -0.000 0.000 0.289 82 G C -0.607 174.294 174.900 0.003 0.000 1.192 82 G CA -0.340 44.762 45.100 0.003 0.000 0.921 82 G HN 0.050 nan 8.290 nan 0.000 0.512 83 K N -0.612 119.789 120.400 0.002 0.000 2.156 83 K HA 0.423 4.743 4.320 -0.000 0.000 0.242 83 K C 1.623 178.224 176.600 0.002 0.000 1.033 83 K CA 0.621 56.909 56.287 0.001 0.000 0.878 83 K CB 0.470 32.970 32.500 -0.000 0.000 1.057 83 K HN 0.370 nan 8.250 nan 0.000 0.505 84 A N 0.809 123.630 122.820 0.001 0.000 1.858 84 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 84 A C 1.990 179.577 177.584 0.005 0.000 1.190 84 A CA 2.103 54.142 52.037 0.003 0.000 0.617 84 A CB -1.430 17.571 19.000 0.001 0.000 0.827 84 A HN 0.812 nan 8.150 nan 0.000 0.443 85 G N -1.293 107.509 108.800 0.004 0.000 2.625 85 G HA2 0.177 4.137 3.960 -0.000 0.000 0.214 85 G HA3 0.177 4.137 3.960 -0.000 0.000 0.214 85 G C 1.387 176.291 174.900 0.007 0.000 1.132 85 G CA 1.190 46.293 45.100 0.005 0.000 0.782 85 G HN 0.760 nan 8.290 nan 0.000 0.538 86 A N 0.925 123.748 122.820 0.006 0.000 1.903 86 A HA 0.174 4.494 4.320 -0.000 0.000 0.213 86 A C 2.392 179.981 177.584 0.008 0.000 1.185 86 A CA 0.857 52.898 52.037 0.006 0.000 0.628 86 A CB -0.194 18.808 19.000 0.005 0.000 0.830 86 A HN 0.297 nan 8.150 nan 0.000 0.446 87 R N -1.002 119.503 120.500 0.008 0.000 2.115 87 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 87 R C 0.770 177.077 176.300 0.012 0.000 1.111 87 R CA 1.193 57.299 56.100 0.010 0.000 0.976 87 R CB 0.008 30.313 30.300 0.009 0.000 0.870 87 R HN 0.624 nan 8.270 nan 0.000 0.445 88 Q N 0.700 120.508 119.800 0.014 0.000 2.275 88 Q HA 0.128 4.468 4.340 -0.000 0.000 0.258 88 Q C -1.551 174.461 176.000 0.021 0.000 0.960 88 Q CA -0.391 55.423 55.803 0.018 0.000 0.801 88 Q CB 1.540 30.290 28.738 0.019 0.000 1.302 88 Q HN 0.091 nan 8.270 nan 0.000 0.433 89 N N 2.089 120.804 118.700 0.024 0.000 2.420 89 N HA -0.019 4.721 4.740 -0.000 0.000 0.262 89 N C 0.974 176.508 175.510 0.040 0.000 1.144 89 N CA 0.518 53.584 53.050 0.027 0.000 0.952 89 N CB 0.943 39.446 38.487 0.027 0.000 1.081 89 N HN 0.775 nan 8.380 nan 0.000 0.480 90 S N 4.216 119.937 115.700 0.036 0.000 2.370 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 90 S C 1.716 176.369 174.600 0.088 0.000 1.033 90 S CA 0.771 59.001 58.200 0.050 0.000 1.011 90 S CB -0.121 63.091 63.200 0.020 0.000 0.852 90 S HN 0.604 nan 8.310 nan 0.000 0.457 91 K N 1.195 121.638 120.400 0.072 0.000 2.057 91 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 91 K C 2.135 178.832 176.600 0.161 0.000 1.050 91 K CA 1.552 57.907 56.287 0.113 0.000 0.935 91 K CB -0.294 32.245 32.500 0.065 0.000 0.715 91 K HN 0.603 nan 8.250 nan 0.000 0.439 92 E N 0.164 120.424 120.200 0.100 0.000 2.150 92 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 92 E C 1.463 178.108 176.600 0.075 0.000 0.985 92 E CA 1.032 57.478 56.400 0.077 0.000 0.814 92 E CB 0.022 29.751 29.700 0.048 0.000 0.752 92 E HN 0.263 nan 8.360 nan 0.000 0.466 93 D N -0.099 120.357 120.400 0.094 0.000 2.234 93 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 93 D C 1.399 177.771 176.300 0.119 0.000 0.962 93 D CA 0.594 54.644 54.000 0.084 0.000 0.855 93 D CB -0.054 40.793 40.800 0.079 0.000 0.951 93 D HN 0.307 nan 8.370 nan 0.000 0.500 94 W N 1.390 122.683 121.300 -0.013 0.000 2.453 94 W HA -0.041 4.619 4.660 -0.000 0.000 0.289 94 W C 1.320 177.828 176.519 -0.018 0.000 1.215 94 W CA 0.765 58.099 57.345 -0.019 0.000 1.297 94 W CB -0.016 29.429 29.460 -0.024 0.000 1.113 94 W HN -0.020 nan 8.180 nan 0.000 0.551 95 E N 0.373 120.556 120.200 -0.029 0.000 2.106 95 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 95 E C 2.364 178.864 176.600 -0.167 0.000 0.984 95 E CA 1.618 57.935 56.400 -0.138 0.000 0.806 95 E CB -0.368 29.337 29.700 0.009 0.000 0.750 95 E HN 0.063 nan 8.360 nan 0.000 0.458 96 S N 0.414 116.059 115.700 -0.092 0.000 2.345 96 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 96 S C 1.965 176.490 174.600 -0.126 0.000 1.031 96 S CA 1.047 59.200 58.200 -0.079 0.000 0.996 96 S CB 0.037 63.219 63.200 -0.030 0.000 0.882 96 S HN 0.125 nan 8.310 nan 0.000 0.445 97 R N 0.226 120.636 120.500 -0.149 0.000 2.073 97 R HA 0.057 4.397 4.340 -0.000 0.000 0.234 97 R C 2.270 178.389 176.300 -0.302 0.000 1.134 97 R CA 1.487 57.483 56.100 -0.174 0.000 0.952 97 R CB -0.403 29.834 30.300 -0.105 0.000 0.850 97 R HN 0.376 nan 8.270 nan 0.000 0.433 98 I N 0.933 121.158 120.570 -0.575 0.000 2.493 98 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 98 I C 2.015 177.897 176.117 -0.392 0.000 1.160 98 I CA 1.314 62.209 61.300 -0.675 0.000 1.445 98 I CB -0.325 36.878 38.000 -1.328 0.000 1.086 98 I HN 0.194 nan 8.210 nan 0.000 0.433 99 R N 0.162 120.487 120.500 -0.292 0.000 2.090 99 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 99 R C 2.257 178.491 176.300 -0.111 0.000 1.110 99 R CA 1.265 57.268 56.100 -0.162 0.000 0.973 99 R CB -0.190 30.041 30.300 -0.115 0.000 0.869 99 R HN 0.305 nan 8.270 nan 0.000 0.440 100 A N 0.786 123.535 122.820 -0.118 0.000 1.969 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 100 A C 1.907 179.449 177.584 -0.071 0.000 1.169 100 A CA 1.068 53.059 52.037 -0.077 0.000 0.635 100 A CB -0.163 18.795 19.000 -0.071 0.000 0.810 100 A HN 0.303 nan 8.150 nan 0.000 0.445 101 Q N -0.966 118.771 119.800 -0.105 0.000 2.163 101 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 101 Q C 2.195 178.160 176.000 -0.057 0.000 0.954 101 Q CA 0.871 56.621 55.803 -0.088 0.000 0.851 101 Q CB -0.016 28.663 28.738 -0.099 0.000 0.928 101 Q HN 0.599 nan 8.270 nan 0.000 0.459 102 R N -0.434 120.026 120.500 -0.067 0.000 2.193 102 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 102 R C 1.937 178.300 176.300 0.105 0.000 1.055 102 R CA 1.245 57.363 56.100 0.030 0.000 0.995 102 R CB 0.096 30.395 30.300 -0.001 0.000 0.893 102 R HN 0.142 nan 8.270 nan 0.000 0.459 103 T N 0.671 115.249 114.554 0.041 0.000 2.896 103 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 103 T C 1.619 176.347 174.700 0.047 0.000 1.050 103 T CA 0.994 63.120 62.100 0.045 0.000 1.140 103 T CB 0.030 68.905 68.868 0.011 0.000 0.877 103 T HN 0.025 nan 8.240 nan 0.000 0.457 104 K N 1.465 121.882 120.400 0.027 0.000 2.057 104 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 104 K C 1.945 178.579 176.600 0.057 0.000 1.050 104 K CA 1.138 57.436 56.287 0.019 0.000 0.935 104 K CB -0.642 31.848 32.500 -0.017 0.000 0.715 104 K HN 0.282 nan 8.250 nan 0.000 0.439 105 L N -0.093 121.197 121.223 0.112 0.000 2.217 105 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 105 L C 2.626 179.684 176.870 0.313 0.000 1.107 105 L CA 0.902 55.883 54.840 0.234 0.000 0.783 105 L CB -0.283 41.942 42.059 0.277 0.000 0.919 105 L HN 0.199 nan 8.230 nan 0.000 0.442 106 R N 0.410 121.051 120.500 0.236 0.000 2.090 106 R HA -0.124 4.216 4.340 -0.000 0.000 0.228 106 R C 2.044 178.343 176.300 -0.002 0.000 1.110 106 R CA 1.084 57.242 56.100 0.096 0.000 0.973 106 R CB 0.104 30.467 30.300 0.106 0.000 0.869 106 R HN 0.388 nan 8.270 nan 0.000 0.440 107 E N 0.395 120.610 120.200 0.024 0.000 2.072 107 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 107 E C 1.999 178.593 176.600 -0.009 0.000 0.985 107 E CA 1.160 57.560 56.400 0.000 0.000 0.801 107 E CB -0.022 29.683 29.700 0.007 0.000 0.750 107 E HN 0.335 nan 8.360 nan 0.000 0.452 108 L N 0.505 121.733 121.223 0.010 0.000 2.201 108 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 108 L C 2.664 179.523 176.870 -0.019 0.000 1.105 108 L CA 0.797 55.641 54.840 0.007 0.000 0.775 108 L CB -0.308 41.771 42.059 0.034 0.000 0.913 108 L HN 0.062 nan 8.230 nan 0.000 0.440 109 R N 0.336 120.797 120.500 -0.065 0.000 2.119 109 R HA -0.130 4.210 4.340 -0.000 0.000 0.222 109 R C 1.477 177.700 176.300 -0.128 0.000 1.088 109 R CA 1.402 57.409 56.100 -0.156 0.000 0.984 109 R CB 0.075 30.120 30.300 -0.426 0.000 0.884 109 R HN 0.291 nan 8.270 nan 0.000 0.447 110 D N 0.011 120.352 120.400 -0.099 0.000 2.194 110 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 110 D C 1.261 177.532 176.300 -0.049 0.000 0.964 110 D CA 0.950 54.906 54.000 -0.073 0.000 0.846 110 D CB 0.230 40.995 40.800 -0.059 0.000 0.962 110 D HN 0.322 nan 8.370 nan 0.000 0.490 111 E N -0.629 119.548 120.200 -0.038 0.000 2.285 111 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 111 E C 1.342 177.927 176.600 -0.025 0.000 0.997 111 E CA 0.590 56.974 56.400 -0.026 0.000 0.845 111 E CB 0.263 29.952 29.700 -0.017 0.000 0.782 111 E HN 0.298 nan 8.360 nan 0.000 0.491 112 G N 0.745 109.526 108.800 -0.031 0.000 2.175 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 112 G C 1.073 175.964 174.900 -0.015 0.000 0.982 112 G CA 0.582 45.666 45.100 -0.027 0.000 0.641 112 G HN 0.286 nan 8.290 nan 0.000 0.527 113 T N 0.168 114.717 114.554 -0.010 0.000 2.833 113 T HA 0.220 4.570 4.350 -0.000 0.000 0.269 113 T C 1.037 175.744 174.700 0.013 0.000 1.054 113 T CA 1.165 63.266 62.100 0.001 0.000 1.135 113 T CB 0.178 69.048 68.868 0.003 0.000 0.869 113 T HN 0.416 nan 8.240 nan 0.000 0.466 114 L N 1.504 122.736 121.223 0.016 0.000 2.386 114 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 114 L C 0.178 177.064 176.870 0.026 0.000 0.993 114 L CA -0.953 53.912 54.840 0.043 0.000 0.819 114 L CB 2.158 44.273 42.059 0.093 0.000 1.294 114 L HN 0.106 nan 8.230 nan 0.000 0.414 115 S N -0.230 115.495 115.700 0.042 0.000 2.645 115 S HA 0.166 4.636 4.470 -0.000 0.000 0.266 115 S C 1.184 175.820 174.600 0.060 0.000 1.258 115 S CA -0.107 58.110 58.200 0.029 0.000 0.990 115 S CB 1.551 64.769 63.200 0.031 0.000 0.967 115 S HN 0.734 nan 8.310 nan 0.000 0.556 116 S N 0.978 116.699 115.700 0.035 0.000 2.419 116 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 116 S C 1.843 176.523 174.600 0.133 0.000 1.019 116 S CA 1.224 59.468 58.200 0.073 0.000 0.982 116 S CB -1.313 61.901 63.200 0.024 0.000 0.789 116 S HN 0.965 nan 8.310 nan 0.000 0.490 117 S N 1.565 117.321 115.700 0.093 0.000 2.406 117 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 117 S C 1.983 176.648 174.600 0.107 0.000 1.020 117 S CA 0.617 58.869 58.200 0.087 0.000 0.965 117 S CB -0.510 62.726 63.200 0.060 0.000 0.798 117 S HN 0.650 nan 8.310 nan 0.000 0.488 118 Q N -0.294 119.580 119.800 0.123 0.000 2.123 118 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 118 Q C 1.950 178.058 176.000 0.180 0.000 0.958 118 Q CA 1.198 57.082 55.803 0.135 0.000 0.841 118 Q CB -0.365 28.442 28.738 0.115 0.000 0.915 118 Q HN 0.711 nan 8.270 nan 0.000 0.455 119 Y N 1.474 121.809 120.300 0.058 0.000 2.165 119 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 119 Y C 2.328 178.289 175.900 0.101 0.000 1.155 119 Y CA 1.683 59.823 58.100 0.067 0.000 1.164 119 Y CB 0.066 38.540 38.460 0.023 0.000 0.978 119 Y HN -0.116 nan 8.280 nan 0.000 0.513 120 R N 0.699 121.250 120.500 0.083 0.000 2.092 120 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 120 R C 1.902 178.229 176.300 0.045 0.000 1.119 120 R CA 1.873 57.972 56.100 -0.002 0.000 0.970 120 R CB -0.839 29.495 30.300 0.058 0.000 0.864 120 R HN 0.513 nan 8.270 nan 0.000 0.440 121 D N -0.799 119.651 120.400 0.084 0.000 2.144 121 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 121 D C 1.639 178.018 176.300 0.131 0.000 0.978 121 D CA 1.059 55.124 54.000 0.108 0.000 0.833 121 D CB 0.129 41.008 40.800 0.131 0.000 0.961 121 D HN 0.261 nan 8.370 nan 0.000 0.470 122 L N -0.833 120.473 121.223 0.139 0.000 2.162 122 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 122 L C 2.079 179.044 176.870 0.157 0.000 1.086 122 L CA 0.540 55.494 54.840 0.190 0.000 0.778 122 L CB -0.487 41.654 42.059 0.136 0.000 0.928 122 L HN 0.136 nan 8.230 nan 0.000 0.446 123 Y N 1.332 121.538 120.300 -0.157 0.000 2.181 123 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 123 Y C 2.067 177.912 175.900 -0.092 0.000 1.146 123 Y CA 1.927 59.890 58.100 -0.229 0.000 1.164 123 Y CB -0.031 38.115 38.460 -0.524 0.000 0.982 123 Y HN 0.206 nan 8.280 nan 0.000 0.515 124 D N -0.306 120.168 120.400 0.123 0.000 2.224 124 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 124 D C 1.870 178.157 176.300 -0.021 0.000 0.965 124 D CA 1.245 55.282 54.000 0.062 0.000 0.852 124 D CB -0.101 40.749 40.800 0.084 0.000 0.947 124 D HN 0.331 nan 8.370 nan 0.000 0.494 125 K N 0.065 120.449 120.400 -0.026 0.000 2.167 125 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 125 K C 1.963 178.403 176.600 -0.266 0.000 1.052 125 K CA 0.713 56.899 56.287 -0.169 0.000 0.956 125 K CB 0.149 32.519 32.500 -0.218 0.000 0.735 125 K HN 0.028 nan 8.250 nan 0.000 0.451 126 A N 0.782 123.566 122.820 -0.059 0.000 1.929 126 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 126 A C 2.243 179.793 177.584 -0.057 0.000 1.176 126 A CA 1.608 53.644 52.037 -0.001 0.000 0.628 126 A CB -0.786 18.248 19.000 0.057 0.000 0.816 126 A HN 0.385 nan 8.150 nan 0.000 0.444 127 G N -1.027 107.711 108.800 -0.103 0.000 2.598 127 G HA2 0.203 4.163 3.960 -0.000 0.000 0.215 127 G HA3 0.203 4.163 3.960 -0.000 0.000 0.215 127 G C 1.120 176.092 174.900 0.120 0.000 1.131 127 G CA 0.994 46.105 45.100 0.017 0.000 0.785 127 G HN 0.698 nan 8.290 nan 0.000 0.539 128 G N -0.768 108.040 108.800 0.013 0.000 3.126 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.224 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.224 128 G C 1.060 175.931 174.900 -0.049 0.000 1.142 128 G CA 0.405 45.483 45.100 -0.037 0.000 0.759 128 G HN 1.215 nan 8.290 nan 0.000 0.550 129 G N 0.577 109.397 108.800 0.034 0.000 2.225 129 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 129 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 129 G C 0.754 175.568 174.900 -0.144 0.000 1.060 129 G CA 0.390 45.523 45.100 0.056 0.000 0.833 129 G HN 0.373 nan 8.290 nan 0.000 0.498 130 E N -1.033 118.921 120.200 -0.411 0.000 2.318 130 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 130 E C 0.585 176.759 176.600 -0.709 0.000 0.998 130 E CA 0.547 56.549 56.400 -0.662 0.000 0.859 130 E CB 0.173 29.260 29.700 -1.022 0.000 0.812 130 E HN 0.651 nan 8.360 nan 0.000 0.492 131 F N 1.207 121.108 119.950 -0.082 0.000 2.426 131 F HA 0.228 4.755 4.527 -0.000 0.000 0.348 131 F C 1.204 176.990 175.800 -0.024 0.000 1.124 131 F CA -1.070 56.887 58.000 -0.071 0.000 1.008 131 F CB 1.390 40.332 39.000 -0.098 0.000 1.139 131 F HN -0.297 nan 8.300 nan 0.000 0.452 132 D N 1.014 121.502 120.400 0.148 0.000 2.077 132 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 132 D C 1.211 177.563 176.300 0.087 0.000 0.989 132 D CA 1.523 55.582 54.000 0.098 0.000 0.831 132 D CB -0.071 40.773 40.800 0.074 0.000 0.979 132 D HN 0.506 nan 8.370 nan 0.000 0.449 133 S N -1.178 114.570 115.700 0.079 0.000 2.823 133 S HA 0.390 4.860 4.470 -0.000 0.000 0.316 133 S C 1.121 175.737 174.600 0.026 0.000 1.116 133 S CA -0.721 57.503 58.200 0.040 0.000 0.911 133 S CB 1.508 64.725 63.200 0.028 0.000 1.276 133 S HN -0.101 nan 8.310 nan 0.000 0.565 134 V N 1.071 120.980 119.914 -0.008 0.000 2.591 134 V HA 0.028 4.148 4.120 -0.000 0.000 0.249 134 V C 2.905 178.975 176.094 -0.040 0.000 1.053 134 V CA 1.972 64.249 62.300 -0.039 0.000 1.068 134 V CB -1.480 30.320 31.823 -0.037 0.000 0.689 134 V HN 0.945 nan 8.190 nan 0.000 0.462 135 A N -0.116 122.696 122.820 -0.012 0.000 1.969 135 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 135 A C 1.988 179.576 177.584 0.008 0.000 1.169 135 A CA 2.048 54.083 52.037 -0.003 0.000 0.635 135 A CB -0.520 18.485 19.000 0.008 0.000 0.810 135 A HN 0.555 nan 8.150 nan 0.000 0.445 136 D N -1.025 119.392 120.400 0.029 0.000 2.234 136 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 136 D C 1.719 178.046 176.300 0.044 0.000 0.962 136 D CA 0.763 54.811 54.000 0.080 0.000 0.855 136 D CB -0.046 40.834 40.800 0.134 0.000 0.951 136 D HN 0.303 nan 8.370 nan 0.000 0.500 137 L N 0.689 121.834 121.223 -0.130 0.000 2.044 137 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 137 L C 1.752 178.453 176.870 -0.281 0.000 1.075 137 L CA 1.727 56.246 54.840 -0.535 0.000 0.747 137 L CB -0.478 41.248 42.059 -0.555 0.000 0.903 137 L HN -0.029 nan 8.230 nan 0.000 0.435 138 E N -0.492 119.630 120.200 -0.129 0.000 2.106 138 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 138 E C 2.234 178.829 176.600 -0.007 0.000 0.984 138 E CA 0.963 57.328 56.400 -0.059 0.000 0.806 138 E CB -0.160 29.517 29.700 -0.038 0.000 0.750 138 E HN 0.461 nan 8.360 nan 0.000 0.458 139 R N -0.360 120.154 120.500 0.023 0.000 2.193 139 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 139 R C 1.900 178.266 176.300 0.111 0.000 1.110 139 R CA 0.998 57.134 56.100 0.060 0.000 0.988 139 R CB -0.090 30.255 30.300 0.074 0.000 0.871 139 R HN 0.301 nan 8.270 nan 0.000 0.458 140 Y N 0.393 120.686 120.300 -0.012 0.000 2.343 140 Y HA 0.055 4.605 4.550 -0.000 0.000 0.294 140 Y C 1.872 177.774 175.900 0.003 0.000 1.122 140 Y CA 0.731 58.854 58.100 0.038 0.000 1.173 140 Y CB 0.081 38.626 38.460 0.142 0.000 1.077 140 Y HN -0.148 nan 8.280 nan 0.000 0.542 141 I N 0.346 120.971 120.570 0.092 0.000 2.208 141 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 141 I C 0.077 176.169 176.117 -0.042 0.000 1.097 141 I CA 1.332 62.642 61.300 0.016 0.000 1.363 141 I CB -0.428 37.576 38.000 0.008 0.000 1.051 141 I HN 0.132 nan 8.210 nan 0.000 0.413 142 D N 2.661 123.043 120.400 -0.031 0.000 2.455 142 D HA 0.436 5.076 4.640 -0.000 0.000 0.234 142 D C 0.438 176.703 176.300 -0.058 0.000 1.224 142 D CA 0.677 54.656 54.000 -0.034 0.000 0.999 142 D CB 0.052 40.842 40.800 -0.016 0.000 1.072 142 D HN 0.376 nan 8.370 nan 0.000 0.514 143 A N 0.000 122.769 122.820 -0.085 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 143 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486