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 2f0r_1_B DATA FIRST_RESID 3 DATA SEQUENCE VSESQLKKMV SKYKYRDLTV RETVNVITLY KDLKPVLDSY VFNDGSSREL DATA SEQUENCE MNLTGTIPVP YRGNTYNIPI CLWLLDTYPY NPPICFVKPT SSMTIKTGKH DATA SEQUENCE VDANGKIYLP YLHEWKHPQS DLLGLIQVMI VVFGDEPPVF SRP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.084 176.094 -0.018 0.000 1.182 3 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 3 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 4 S N 1.146 116.837 115.700 -0.015 0.000 2.572 4 S HA 0.165 4.639 4.470 0.005 0.000 0.279 4 S C 0.879 175.471 174.600 -0.014 0.000 1.341 4 S CA 0.714 58.907 58.200 -0.011 0.000 1.043 4 S CB 1.415 64.610 63.200 -0.009 0.000 0.887 4 S HN 0.524 nan 8.310 nan 0.000 0.516 5 E N 1.530 121.725 120.200 -0.009 0.000 2.114 5 E HA -0.245 4.108 4.350 0.005 0.000 0.199 5 E C 2.115 178.709 176.600 -0.010 0.000 1.008 5 E CA 1.806 58.201 56.400 -0.008 0.000 0.810 5 E CB -0.299 29.400 29.700 -0.001 0.000 0.739 5 E HN 0.910 nan 8.360 nan 0.000 0.456 6 S N -0.261 115.434 115.700 -0.007 0.000 2.406 6 S HA -0.177 4.296 4.470 0.005 0.000 0.228 6 S C 1.890 176.483 174.600 -0.011 0.000 1.020 6 S CA 0.987 59.183 58.200 -0.006 0.000 0.965 6 S CB -0.172 63.027 63.200 -0.002 0.000 0.798 6 S HN 0.306 nan 8.310 nan 0.000 0.488 7 Q N -0.012 119.780 119.800 -0.014 0.000 2.167 7 Q HA 0.075 4.418 4.340 0.005 0.000 0.202 7 Q C 2.053 178.034 176.000 -0.031 0.000 0.970 7 Q CA 0.978 56.770 55.803 -0.018 0.000 0.855 7 Q CB -0.298 28.429 28.738 -0.017 0.000 0.911 7 Q HN 0.406 nan 8.270 nan 0.000 0.438 8 L N 1.184 122.385 121.223 -0.037 0.000 2.056 8 L HA -0.151 4.192 4.340 0.005 0.000 0.207 8 L C 1.893 178.722 176.870 -0.068 0.000 1.078 8 L CA 1.786 56.591 54.840 -0.058 0.000 0.749 8 L CB -0.323 41.705 42.059 -0.053 0.000 0.901 8 L HN 0.012 nan 8.230 nan 0.000 0.433 9 K N -0.877 119.497 120.400 -0.042 0.000 2.074 9 K HA -0.196 4.127 4.320 0.005 0.000 0.209 9 K C 2.124 178.706 176.600 -0.030 0.000 1.048 9 K CA 1.324 57.592 56.287 -0.033 0.000 0.926 9 K CB -0.088 32.406 32.500 -0.010 0.000 0.713 9 K HN 0.175 nan 8.250 nan 0.000 0.444 10 K N 0.460 120.846 120.400 -0.023 0.000 2.026 10 K HA -0.084 4.239 4.320 0.005 0.000 0.208 10 K C 2.171 178.760 176.600 -0.017 0.000 1.048 10 K CA 1.291 57.571 56.287 -0.012 0.000 0.929 10 K CB -0.187 32.309 32.500 -0.007 0.000 0.713 10 K HN 0.209 nan 8.250 nan 0.000 0.439 11 M N 0.866 120.442 119.600 -0.039 0.000 2.106 11 M HA -0.169 4.314 4.480 0.005 0.000 0.259 11 M C 1.652 177.901 176.300 -0.086 0.000 1.068 11 M CA 1.552 56.821 55.300 -0.051 0.000 1.100 11 M CB -0.099 32.454 32.600 -0.078 0.000 1.351 11 M HN -0.031 nan 8.290 nan 0.000 0.404 12 V N -2.222 117.585 119.914 -0.179 0.000 3.110 12 V HA 0.175 4.298 4.120 0.005 0.000 0.368 12 V C 1.394 177.466 176.094 -0.037 0.000 1.332 12 V CA 0.370 62.460 62.300 -0.350 0.000 1.287 12 V CB -1.025 30.332 31.823 -0.776 0.000 1.277 12 V HN 0.411 nan 8.190 nan 0.000 0.502 13 S N 0.457 116.182 115.700 0.041 0.000 2.447 13 S HA -0.035 4.438 4.470 0.005 0.000 0.233 13 S C 1.530 176.197 174.600 0.111 0.000 1.006 13 S CA 0.916 59.154 58.200 0.063 0.000 0.957 13 S CB -0.409 62.816 63.200 0.042 0.000 0.773 13 S HN 0.709 nan 8.310 nan 0.000 0.507 14 K N -0.064 120.448 120.400 0.186 0.000 2.387 14 K HA 0.256 4.579 4.320 0.005 0.000 0.198 14 K C -0.761 175.963 176.600 0.207 0.000 1.022 14 K CA -0.299 56.086 56.287 0.163 0.000 1.128 14 K CB 0.115 32.691 32.500 0.128 0.000 0.853 14 K HN 0.322 nan 8.250 nan 0.000 0.523 15 Y N 1.659 121.969 120.300 0.016 0.000 2.336 15 Y HA 0.030 4.582 4.550 0.003 0.000 0.331 15 Y C 1.466 177.329 175.900 -0.062 0.000 1.211 15 Y CA -0.520 57.590 58.100 0.016 0.000 1.346 15 Y CB 0.736 39.238 38.460 0.070 0.000 1.271 15 Y HN -0.209 nan 8.280 nan 0.000 0.538 16 K N 1.857 122.216 120.400 -0.067 0.000 2.155 16 K HA -0.077 4.246 4.320 0.005 0.000 0.203 16 K C -0.469 175.755 176.600 -0.625 0.000 1.052 16 K CA 1.252 57.285 56.287 -0.424 0.000 0.948 16 K CB -0.047 32.059 32.500 -0.658 0.000 0.728 16 K HN 0.612 nan 8.250 nan 0.000 0.448 17 Y N 0.731 121.147 120.300 0.194 0.000 2.747 17 Y HA 0.332 4.885 4.550 0.005 0.000 0.362 17 Y C 1.157 177.169 175.900 0.186 0.000 1.026 17 Y CA -0.650 57.560 58.100 0.182 0.000 1.135 17 Y CB 0.546 39.140 38.460 0.224 0.000 1.175 17 Y HN -0.128 nan 8.280 nan 0.000 0.643 18 R N -0.042 120.580 120.500 0.203 0.000 2.061 18 R HA -0.126 4.217 4.340 0.005 0.000 0.230 18 R C 1.012 177.383 176.300 0.119 0.000 1.140 18 R CA 1.827 58.015 56.100 0.147 0.000 0.940 18 R CB -0.062 30.292 30.300 0.090 0.000 0.839 18 R HN 0.420 nan 8.270 nan 0.000 0.429 19 D N 0.933 121.402 120.400 0.114 0.000 2.133 19 D HA -0.185 4.458 4.640 0.005 0.000 0.192 19 D C 1.936 178.308 176.300 0.118 0.000 1.001 19 D CA 1.280 55.340 54.000 0.100 0.000 0.844 19 D CB -0.223 40.635 40.800 0.097 0.000 0.944 19 D HN 0.151 nan 8.370 nan 0.000 0.447 20 L N 0.094 121.410 121.223 0.155 0.000 2.093 20 L HA -0.120 4.223 4.340 0.005 0.000 0.208 20 L C 2.472 179.461 176.870 0.199 0.000 1.085 20 L CA 1.110 56.040 54.840 0.150 0.000 0.755 20 L CB -0.483 41.631 42.059 0.092 0.000 0.904 20 L HN 0.025 nan 8.230 nan 0.000 0.435 21 T N -0.638 114.060 114.554 0.240 0.000 2.737 21 T HA -0.135 4.218 4.350 0.005 0.000 0.265 21 T C 2.017 176.773 174.700 0.093 0.000 1.038 21 T CA 1.330 63.588 62.100 0.262 0.000 1.144 21 T CB -0.187 68.843 68.868 0.270 0.000 0.866 21 T HN 0.025 nan 8.240 nan 0.000 0.434 22 V N 1.662 121.605 119.914 0.048 0.000 2.233 22 V HA -0.242 3.881 4.120 0.005 0.000 0.247 22 V C 2.580 178.694 176.094 0.034 0.000 1.050 22 V CA 2.150 64.456 62.300 0.010 0.000 1.010 22 V CB -0.691 31.135 31.823 0.005 0.000 0.637 22 V HN 0.358 nan 8.190 nan 0.000 0.444 23 R N -0.019 120.516 120.500 0.060 0.000 2.133 23 R HA -0.291 4.052 4.340 0.005 0.000 0.245 23 R C 2.400 178.742 176.300 0.070 0.000 1.137 23 R CA 2.591 58.729 56.100 0.064 0.000 0.947 23 R CB -0.422 29.925 30.300 0.079 0.000 0.865 23 R HN 0.644 nan 8.270 nan 0.000 0.437 24 E N -1.278 118.985 120.200 0.105 0.000 2.152 24 E HA -0.121 4.233 4.350 0.005 0.000 0.192 24 E C 1.587 178.225 176.600 0.063 0.000 0.983 24 E CA 1.504 57.974 56.400 0.116 0.000 0.818 24 E CB 0.157 29.986 29.700 0.214 0.000 0.758 24 E HN 0.433 nan 8.360 nan 0.000 0.467 25 T N 0.241 114.809 114.554 0.023 0.000 2.812 25 T HA -0.095 4.258 4.350 0.005 0.000 0.264 25 T C 1.913 176.610 174.700 -0.005 0.000 1.042 25 T CA 0.799 62.885 62.100 -0.023 0.000 1.140 25 T CB -0.064 68.761 68.868 -0.073 0.000 0.870 25 T HN -0.001 nan 8.240 nan 0.000 0.445 26 V N 2.751 122.667 119.914 0.004 0.000 2.282 26 V HA -0.230 3.893 4.120 0.005 0.000 0.249 26 V C 2.396 178.498 176.094 0.014 0.000 1.057 26 V CA 1.672 63.975 62.300 0.005 0.000 1.032 26 V CB -0.560 31.268 31.823 0.008 0.000 0.645 26 V HN 0.484 nan 8.190 nan 0.000 0.447 27 N N 0.088 118.804 118.700 0.027 0.000 2.106 27 N HA -0.115 4.628 4.740 0.005 0.000 0.188 27 N C 1.798 177.336 175.510 0.047 0.000 1.029 27 N CA 1.538 54.606 53.050 0.031 0.000 0.848 27 N CB -0.682 37.829 38.487 0.040 0.000 1.007 27 N HN 0.383 nan 8.380 nan 0.000 0.423 28 V N 2.841 122.798 119.914 0.072 0.000 2.324 28 V HA -0.209 3.914 4.120 0.005 0.000 0.250 28 V C 2.262 178.432 176.094 0.127 0.000 1.060 28 V CA 1.682 64.060 62.300 0.129 0.000 1.042 28 V CB -0.746 31.130 31.823 0.088 0.000 0.650 28 V HN 0.417 nan 8.190 nan 0.000 0.450 29 I N -2.059 118.546 120.570 0.058 0.000 3.226 29 I HA -0.042 4.131 4.170 0.005 0.000 0.277 29 I C 2.130 178.260 176.117 0.022 0.000 1.243 29 I CA 1.250 62.576 61.300 0.044 0.000 1.459 29 I CB -0.642 37.363 38.000 0.009 0.000 1.093 29 I HN 0.185 nan 8.210 nan 0.000 0.453 30 T N 1.802 116.359 114.554 0.006 0.000 2.770 30 T HA -0.057 4.296 4.350 0.005 0.000 0.263 30 T C 1.818 176.488 174.700 -0.050 0.000 1.039 30 T CA 1.476 63.565 62.100 -0.017 0.000 1.142 30 T CB -0.235 68.622 68.868 -0.018 0.000 0.868 30 T HN 0.236 nan 8.240 nan 0.000 0.435 31 L N -0.358 120.823 121.223 -0.070 0.000 2.072 31 L HA 0.154 4.497 4.340 0.005 0.000 0.205 31 L C -0.027 176.627 176.870 -0.360 0.000 1.079 31 L CA 1.377 56.087 54.840 -0.217 0.000 0.752 31 L CB -0.363 41.557 42.059 -0.232 0.000 0.906 31 L HN 0.259 nan 8.230 nan 0.000 0.436 32 Y N 0.333 120.627 120.300 -0.010 0.000 2.804 32 Y HA 0.235 4.788 4.550 0.004 0.000 0.330 32 Y C 1.265 177.158 175.900 -0.012 0.000 1.092 32 Y CA -0.465 57.630 58.100 -0.009 0.000 1.315 32 Y CB 0.190 38.644 38.460 -0.009 0.000 1.188 32 Y HN -0.020 nan 8.280 nan 0.000 0.512 33 K N 0.689 121.130 120.400 0.067 0.000 2.504 33 K HA -0.071 4.252 4.320 0.005 0.000 0.195 33 K C 0.085 176.712 176.600 0.046 0.000 1.036 33 K CA 0.817 57.127 56.287 0.037 0.000 0.984 33 K CB 0.284 32.787 32.500 0.006 0.000 0.788 33 K HN 0.675 nan 8.250 nan 0.000 0.488 34 D N 0.543 120.988 120.400 0.076 0.000 2.369 34 D HA 0.079 4.723 4.640 0.005 0.000 0.211 34 D C 0.179 176.502 176.300 0.038 0.000 1.077 34 D CA 0.187 54.218 54.000 0.052 0.000 0.842 34 D CB 0.548 41.381 40.800 0.055 0.000 0.947 34 D HN 0.102 nan 8.370 nan 0.000 0.509 35 L N 1.613 122.866 121.223 0.051 0.000 2.307 35 L HA 0.341 4.684 4.340 0.005 0.000 0.282 35 L C 0.204 177.068 176.870 -0.010 0.000 1.051 35 L CA -0.547 54.298 54.840 0.008 0.000 0.804 35 L CB 1.262 43.322 42.059 0.001 0.000 1.197 35 L HN -0.179 nan 8.230 nan 0.000 0.431 36 K N 3.214 123.589 120.400 -0.041 0.000 2.427 36 K HA 0.594 4.917 4.320 0.005 0.000 0.252 36 K C -2.925 173.627 176.600 -0.081 0.000 0.931 36 K CA -1.848 54.410 56.287 -0.048 0.000 0.793 36 K CB 2.318 34.795 32.500 -0.037 0.000 1.211 36 K HN 0.136 nan 8.250 nan 0.000 0.426 37 P HA 0.035 nan 4.420 nan 0.000 0.282 37 P C -0.377 176.864 177.300 -0.098 0.000 1.274 37 P CA -0.421 62.616 63.100 -0.105 0.000 0.770 37 P CB 1.170 32.814 31.700 -0.093 0.000 0.867 38 V N 1.995 121.832 119.914 -0.128 0.000 2.864 38 V HA 0.589 4.712 4.120 0.005 0.000 0.314 38 V C -0.667 175.376 176.094 -0.086 0.000 1.073 38 V CA -1.355 60.886 62.300 -0.099 0.000 0.956 38 V CB 2.079 33.839 31.823 -0.104 0.000 1.023 38 V HN 0.272 nan 8.190 nan 0.000 0.435 39 L N 2.885 124.095 121.223 -0.021 0.000 2.287 39 L HA 0.850 5.194 4.340 0.005 0.000 0.287 39 L C -0.717 176.210 176.870 0.095 0.000 1.022 39 L CA 0.704 55.572 54.840 0.046 0.000 0.814 39 L CB 0.787 42.875 42.059 0.049 0.000 1.217 39 L HN 0.990 nan 8.230 nan 0.000 0.420 40 D N 1.555 122.077 120.400 0.203 0.000 2.570 40 D HA 0.438 5.081 4.640 0.005 0.000 0.244 40 D C -1.138 175.397 176.300 0.392 0.000 1.178 40 D CA -0.312 53.865 54.000 0.295 0.000 0.881 40 D CB 2.377 43.406 40.800 0.381 0.000 1.453 40 D HN 0.379 nan 8.370 nan 0.000 0.447 41 S N 1.039 116.905 115.700 0.277 0.000 2.523 41 S HA 0.293 4.767 4.470 0.005 0.000 0.275 41 S C -0.883 173.758 174.600 0.068 0.000 1.281 41 S CA -0.322 57.986 58.200 0.180 0.000 1.050 41 S CB 0.229 63.485 63.200 0.094 0.000 0.937 41 S HN 0.340 nan 8.310 nan 0.000 0.492 42 Y N 3.241 123.416 120.300 -0.210 0.000 2.364 42 Y HA 0.535 5.089 4.550 0.007 0.000 0.340 42 Y C -0.848 174.788 175.900 -0.439 0.000 0.975 42 Y CA -0.856 56.855 58.100 -0.649 0.000 1.089 42 Y CB 0.889 38.706 38.460 -1.070 0.000 1.192 42 Y HN 0.358 nan 8.280 nan 0.000 0.454 43 V N 7.844 127.167 119.914 -0.984 0.000 2.350 43 V HA 0.246 4.369 4.120 0.005 0.000 0.276 43 V C -0.143 175.566 176.094 -0.641 0.000 1.028 43 V CA -0.603 61.374 62.300 -0.539 0.000 0.860 43 V CB -0.277 31.318 31.823 -0.381 0.000 0.990 43 V HN 0.617 nan 8.190 nan 0.000 0.453 44 F N 2.511 122.343 119.950 -0.196 0.000 2.299 44 F HA 0.275 4.805 4.527 0.004 0.000 0.293 44 F C 1.855 177.624 175.800 -0.052 0.000 1.252 44 F CA -0.063 57.922 58.000 -0.025 0.000 1.160 44 F CB 0.167 39.202 39.000 0.059 0.000 1.405 44 F HN 0.432 nan 8.300 nan 0.000 0.517 45 N N 0.369 119.210 118.700 0.235 0.000 2.011 45 N HA -0.190 4.553 4.740 0.005 0.000 0.199 45 N C -0.462 175.096 175.510 0.080 0.000 1.047 45 N CA 1.549 54.672 53.050 0.121 0.000 0.863 45 N CB -0.650 37.913 38.487 0.127 0.000 1.056 45 N HN 0.507 nan 8.380 nan 0.000 0.427 46 D N -1.270 119.181 120.400 0.085 0.000 2.264 46 D HA 0.301 4.944 4.640 0.005 0.000 0.250 46 D C 1.041 177.374 176.300 0.055 0.000 1.113 46 D CA 0.056 54.083 54.000 0.046 0.000 0.871 46 D CB 0.887 41.700 40.800 0.022 0.000 1.167 46 D HN 0.311 nan 8.370 nan 0.000 0.447 47 G N 1.852 110.668 108.800 0.028 0.000 2.689 47 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 47 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 47 G C 0.837 175.761 174.900 0.040 0.000 1.119 47 G CA 0.539 45.651 45.100 0.021 0.000 0.732 47 G HN 0.508 nan 8.290 nan 0.000 0.576 48 S N -0.596 115.131 115.700 0.046 0.000 2.558 48 S HA 0.353 4.826 4.470 0.005 0.000 0.291 48 S C 0.389 175.095 174.600 0.176 0.000 1.306 48 S CA 0.160 58.383 58.200 0.037 0.000 1.056 48 S CB 0.575 63.730 63.200 -0.075 0.000 0.836 48 S HN 0.184 nan 8.310 nan 0.000 0.504 49 S N 2.652 118.442 115.700 0.150 0.000 2.632 49 S HA 0.806 5.279 4.470 0.005 0.000 0.289 49 S C -0.700 174.048 174.600 0.245 0.000 1.115 49 S CA -0.894 57.458 58.200 0.253 0.000 0.889 49 S CB 1.827 65.088 63.200 0.103 0.000 1.116 49 S HN 0.889 nan 8.310 nan 0.000 0.486 50 R N 0.877 121.578 120.500 0.334 0.000 2.629 50 R HA 0.353 4.696 4.340 0.005 0.000 0.266 50 R C -1.948 174.505 176.300 0.256 0.000 1.051 50 R CA -0.549 55.721 56.100 0.282 0.000 0.895 50 R CB 1.288 31.794 30.300 0.345 0.000 1.246 50 R HN 0.612 nan 8.270 nan 0.000 0.459 51 E N 3.334 123.661 120.200 0.211 0.000 2.223 51 E HA 0.348 4.701 4.350 0.005 0.000 0.282 51 E C -1.085 175.689 176.600 0.291 0.000 1.046 51 E CA -0.194 56.345 56.400 0.232 0.000 0.857 51 E CB 0.720 30.526 29.700 0.176 0.000 1.055 51 E HN 0.391 nan 8.360 nan 0.000 0.409 52 L N 3.834 125.289 121.223 0.386 0.000 2.350 52 L HA 0.471 4.814 4.340 0.005 0.000 0.260 52 L C -0.257 176.859 176.870 0.410 0.000 1.015 52 L CA -1.470 53.644 54.840 0.457 0.000 0.821 52 L CB 1.829 44.163 42.059 0.458 0.000 1.370 52 L HN 0.609 nan 8.230 nan 0.000 0.416 53 M N 2.668 122.490 119.600 0.372 0.000 2.200 53 M HA 0.244 4.727 4.480 0.005 0.000 0.355 53 M C -0.708 175.565 176.300 -0.044 0.000 1.283 53 M CA 0.332 55.683 55.300 0.086 0.000 1.124 53 M CB 0.522 33.080 32.600 -0.071 0.000 1.625 53 M HN 0.492 nan 8.290 nan 0.000 0.463 54 N N 5.020 123.552 118.700 -0.280 0.000 2.354 54 N HA 0.431 5.174 4.740 0.005 0.000 0.287 54 N C -2.010 173.269 175.510 -0.385 0.000 1.016 54 N CA -0.561 52.128 53.050 -0.601 0.000 0.871 54 N CB 1.153 38.954 38.487 -1.143 0.000 1.299 54 N HN 0.823 nan 8.380 nan 0.000 0.482 55 L N 2.866 123.895 121.223 -0.323 0.000 2.268 55 L HA 0.450 4.793 4.340 0.005 0.000 0.289 55 L C -0.072 176.673 176.870 -0.207 0.000 1.064 55 L CA -0.361 54.349 54.840 -0.217 0.000 0.824 55 L CB 0.777 42.738 42.059 -0.163 0.000 1.202 55 L HN 0.450 nan 8.230 nan 0.000 0.433 56 T N 1.534 115.983 114.554 -0.175 0.000 2.907 56 T HA 0.880 5.233 4.350 0.005 0.000 0.292 56 T C 0.352 175.007 174.700 -0.075 0.000 1.043 56 T CA -0.027 61.992 62.100 -0.134 0.000 1.003 56 T CB 2.374 71.150 68.868 -0.152 0.000 1.084 56 T HN 0.917 nan 8.240 nan 0.000 0.483 57 G N 1.301 110.073 108.800 -0.047 0.000 2.295 57 G HA2 0.353 4.316 3.960 0.005 0.000 0.155 57 G HA3 0.353 4.316 3.960 0.005 0.000 0.155 57 G C -0.635 174.264 174.900 -0.002 0.000 1.307 57 G CA -0.006 45.083 45.100 -0.019 0.000 1.140 57 G HN 1.200 nan 8.290 nan 0.000 0.470 58 T N -1.305 113.257 114.554 0.014 0.000 2.906 58 T HA 0.767 5.120 4.350 0.005 0.000 0.295 58 T C -0.241 174.480 174.700 0.035 0.000 1.075 58 T CA -0.084 62.035 62.100 0.030 0.000 1.005 58 T CB 1.861 70.756 68.868 0.045 0.000 1.136 58 T HN 1.689 nan 8.240 nan 0.000 0.498 59 I N -1.048 119.545 120.570 0.039 0.000 2.569 59 I HA 0.728 4.901 4.170 0.005 0.000 0.296 59 I C -2.961 173.217 176.117 0.102 0.000 1.028 59 I CA -3.211 58.108 61.300 0.032 0.000 1.082 59 I CB 2.519 40.461 38.000 -0.095 0.000 1.264 59 I HN 0.341 nan 8.210 nan 0.000 0.429 60 P HA 0.277 nan 4.420 nan 0.000 0.287 60 P C -0.851 176.542 177.300 0.156 0.000 1.281 60 P CA -0.297 62.889 63.100 0.144 0.000 0.781 60 P CB 1.677 33.462 31.700 0.141 0.000 0.903 61 V N 6.335 126.360 119.914 0.186 0.000 2.482 61 V HA 0.312 4.435 4.120 0.005 0.000 0.295 61 V C -2.410 173.852 176.094 0.280 0.000 1.026 61 V CA -2.117 60.316 62.300 0.221 0.000 0.856 61 V CB 2.156 34.133 31.823 0.256 0.000 1.001 61 V HN 0.420 nan 8.190 nan 0.000 0.424 62 P HA 0.285 nan 4.420 nan 0.000 0.276 62 P C -1.452 176.063 177.300 0.358 0.000 1.235 62 P CA -0.010 63.234 63.100 0.241 0.000 0.772 62 P CB 0.186 31.970 31.700 0.141 0.000 0.871 63 Y N 3.391 123.859 120.300 0.280 0.000 2.330 63 Y HA 0.301 4.854 4.550 0.005 0.000 0.324 63 Y C 0.283 176.316 175.900 0.220 0.000 1.093 63 Y CA -0.791 57.443 58.100 0.223 0.000 1.103 63 Y CB 1.290 39.843 38.460 0.154 0.000 1.183 63 Y HN 0.284 nan 8.280 nan 0.000 0.433 64 R N 4.358 124.593 120.500 -0.442 0.000 3.416 64 R HA -0.217 4.126 4.340 0.005 0.000 0.263 64 R C 0.902 177.140 176.300 -0.104 0.000 1.053 64 R CA 1.289 57.170 56.100 -0.366 0.000 0.705 64 R CB -1.929 28.039 30.300 -0.554 0.000 1.124 64 R HN 1.683 nan 8.270 nan 0.000 0.444 65 G N -1.195 107.590 108.800 -0.024 0.000 2.176 65 G HA2 -0.332 3.631 3.960 0.005 0.000 0.253 65 G HA3 -0.332 3.631 3.960 0.005 0.000 0.253 65 G C 0.017 174.931 174.900 0.024 0.000 0.979 65 G CA 0.474 45.577 45.100 0.004 0.000 0.641 65 G HN 0.534 nan 8.290 nan 0.000 0.530 66 N N -0.727 118.019 118.700 0.076 0.000 2.380 66 N HA 0.699 5.442 4.740 0.005 0.000 0.290 66 N C -0.779 174.687 175.510 -0.073 0.000 1.236 66 N CA -0.333 52.692 53.050 -0.042 0.000 0.780 66 N CB 1.475 39.869 38.487 -0.155 0.000 1.438 66 N HN 0.047 nan 8.380 nan 0.000 0.491 67 T N 0.983 115.388 114.554 -0.248 0.000 2.771 67 T HA 0.438 4.791 4.350 0.005 0.000 0.281 67 T C -1.162 173.304 174.700 -0.391 0.000 0.982 67 T CA -0.194 61.814 62.100 -0.154 0.000 0.978 67 T CB 0.043 68.882 68.868 -0.047 0.000 0.930 67 T HN 0.232 nan 8.240 nan 0.000 0.447 68 Y N 1.687 122.046 120.300 0.098 0.000 2.429 68 Y HA 0.403 4.955 4.550 0.005 0.000 0.342 68 Y C 0.658 176.600 175.900 0.071 0.000 1.004 68 Y CA -1.290 56.858 58.100 0.080 0.000 1.075 68 Y CB 1.293 39.801 38.460 0.081 0.000 1.214 68 Y HN 0.465 nan 8.280 nan 0.000 0.455 69 N N 3.644 122.450 118.700 0.177 0.000 2.558 69 N HA 0.222 4.965 4.740 0.005 0.000 0.233 69 N C -1.019 174.559 175.510 0.113 0.000 1.038 69 N CA -0.141 52.981 53.050 0.120 0.000 0.934 69 N CB 0.711 39.244 38.487 0.077 0.000 1.175 69 N HN 0.439 nan 8.380 nan 0.000 0.512 70 I N 4.084 124.720 120.570 0.110 0.000 2.337 70 I HA 0.212 4.385 4.170 0.005 0.000 0.291 70 I C -1.976 174.168 176.117 0.044 0.000 1.046 70 I CA -2.501 58.837 61.300 0.063 0.000 1.324 70 I CB 0.550 38.594 38.000 0.074 0.000 1.409 70 I HN 0.085 nan 8.210 nan 0.000 0.494 71 P HA 0.394 nan 4.420 nan 0.000 0.282 71 P C -0.629 176.687 177.300 0.026 0.000 1.262 71 P CA -0.118 62.993 63.100 0.018 0.000 0.773 71 P CB 1.026 32.732 31.700 0.010 0.000 0.879 72 I N 0.123 120.715 120.570 0.036 0.000 3.174 72 I HA 0.755 4.928 4.170 0.005 0.000 0.313 72 I C -1.329 174.809 176.117 0.035 0.000 1.155 72 I CA -1.141 60.198 61.300 0.066 0.000 0.977 72 I CB 2.246 40.296 38.000 0.084 0.000 1.248 72 I HN 0.160 nan 8.210 nan 0.000 0.453 73 C N 3.211 122.556 119.300 0.075 0.000 2.481 73 C HA 0.650 5.113 4.460 0.005 0.000 0.324 73 C C -0.391 174.607 174.990 0.013 0.000 1.170 73 C CA -0.563 58.450 59.018 -0.008 0.000 1.361 73 C CB 1.213 29.018 27.740 0.110 0.000 1.977 73 C HN 0.575 nan 8.230 nan 0.000 0.459 74 L N 2.548 123.686 121.223 -0.142 0.000 2.353 74 L HA 0.360 4.704 4.340 0.005 0.000 0.270 74 L C -0.960 175.806 176.870 -0.174 0.000 1.003 74 L CA -0.183 54.599 54.840 -0.096 0.000 0.862 74 L CB 0.617 42.609 42.059 -0.111 0.000 1.221 74 L HN 0.674 nan 8.230 nan 0.000 0.430 75 W N 4.526 125.805 121.300 -0.035 0.000 2.311 75 W HA 0.456 5.118 4.660 0.004 0.000 0.310 75 W C -0.259 176.177 176.519 -0.139 0.000 1.274 75 W CA -0.223 57.069 57.345 -0.088 0.000 1.215 75 W CB 0.816 30.177 29.460 -0.166 0.000 1.227 75 W HN 0.270 nan 8.180 nan 0.000 0.523 76 L N 5.570 126.877 121.223 0.140 0.000 2.272 76 L HA 0.402 4.745 4.340 0.005 0.000 0.289 76 L C 0.242 177.236 176.870 0.206 0.000 1.032 76 L CA -0.909 54.010 54.840 0.131 0.000 0.810 76 L CB 0.291 42.383 42.059 0.056 0.000 1.205 76 L HN 0.258 nan 8.230 nan 0.000 0.422 77 L N 2.320 123.605 121.223 0.103 0.000 2.476 77 L HA 0.039 4.382 4.340 0.005 0.000 0.264 77 L C 1.230 178.000 176.870 -0.168 0.000 1.224 77 L CA -0.352 54.481 54.840 -0.011 0.000 0.821 77 L CB 0.558 42.622 42.059 0.008 0.000 1.101 77 L HN 0.695 nan 8.230 nan 0.000 0.488 78 D N -1.599 118.547 120.400 -0.424 0.000 2.378 78 D HA -0.123 4.520 4.640 0.005 0.000 0.227 78 D C 1.264 177.428 176.300 -0.227 0.000 1.012 78 D CA 0.819 54.306 54.000 -0.855 0.000 0.905 78 D CB -0.324 40.054 40.800 -0.703 0.000 0.895 78 D HN 0.663 nan 8.370 nan 0.000 0.532 79 T N -4.367 110.197 114.554 0.018 0.000 3.069 79 T HA 0.067 4.420 4.350 0.005 0.000 0.252 79 T C 0.486 175.382 174.700 0.328 0.000 1.053 79 T CA -0.810 61.450 62.100 0.267 0.000 0.964 79 T CB -0.916 68.077 68.868 0.209 0.000 1.005 79 T HN 0.065 nan 8.240 nan 0.000 0.532 80 Y N 4.485 124.899 120.300 0.189 0.000 2.969 80 Y HA 0.095 4.650 4.550 0.009 0.000 0.339 80 Y C -1.531 174.461 175.900 0.152 0.000 1.272 80 Y CA -1.425 56.767 58.100 0.154 0.000 1.577 80 Y CB 0.887 39.469 38.460 0.204 0.000 1.234 80 Y HN 0.081 nan 8.280 nan 0.000 0.590 81 P HA -0.019 nan 4.420 nan 0.000 0.257 81 P C 0.012 176.829 177.300 -0.806 0.000 1.281 81 P CA 0.922 63.047 63.100 -1.624 0.000 0.826 81 P CB -0.025 30.854 31.700 -1.368 0.000 1.237 82 Y N -0.260 119.860 120.300 -0.300 0.000 2.510 82 Y HA 0.144 4.695 4.550 0.002 0.000 0.273 82 Y C 1.172 177.073 175.900 0.002 0.000 1.119 82 Y CA 0.233 58.267 58.100 -0.109 0.000 1.286 82 Y CB -0.002 38.335 38.460 -0.204 0.000 1.061 82 Y HN -0.010 nan 8.280 nan 0.000 0.542 83 N N 0.953 119.650 118.700 -0.005 0.000 2.272 83 N HA 0.279 5.022 4.740 0.005 0.000 0.305 83 N C -3.000 172.201 175.510 -0.515 0.000 1.103 83 N CA -1.658 51.315 53.050 -0.128 0.000 0.791 83 N CB 1.768 40.230 38.487 -0.041 0.000 1.356 83 N HN -0.188 nan 8.380 nan 0.000 0.486 84 P HA 0.188 nan 4.420 nan 0.000 0.272 84 P C -2.515 174.432 177.300 -0.588 0.000 1.230 84 P CA -0.824 61.507 63.100 -1.282 0.000 0.788 84 P CB -0.419 30.808 31.700 -0.789 0.000 0.949 85 P HA 0.158 nan 4.420 nan 0.000 0.272 85 P C -0.288 176.904 177.300 -0.181 0.000 1.223 85 P CA 0.132 63.104 63.100 -0.213 0.000 0.784 85 P CB 0.434 32.027 31.700 -0.177 0.000 0.923 86 I N 1.760 122.277 120.570 -0.087 0.000 2.342 86 I HA 0.208 4.381 4.170 0.005 0.000 0.291 86 I C 0.326 176.430 176.117 -0.022 0.000 1.010 86 I CA -0.455 60.780 61.300 -0.109 0.000 1.308 86 I CB 0.054 38.009 38.000 -0.075 0.000 1.400 86 I HN 0.265 nan 8.210 nan 0.000 0.488 87 C N 6.877 125.988 119.300 -0.314 0.000 2.455 87 C HA 0.747 5.210 4.460 0.005 0.000 0.320 87 C C -0.274 174.387 174.990 -0.549 0.000 1.226 87 C CA -0.595 58.294 59.018 -0.217 0.000 1.569 87 C CB 0.934 28.587 27.740 -0.144 0.000 2.200 87 C HN 0.585 nan 8.230 nan 0.000 0.491 88 F N 0.826 120.842 119.950 0.110 0.000 2.601 88 F HA 0.507 5.037 4.527 0.005 0.000 0.309 88 F C -0.020 175.820 175.800 0.067 0.000 1.089 88 F CA -0.948 57.107 58.000 0.092 0.000 0.940 88 F CB 1.133 40.206 39.000 0.121 0.000 1.273 88 F HN 0.213 nan 8.300 nan 0.000 0.450 89 V N 2.428 122.474 119.914 0.220 0.000 2.637 89 V HA 0.151 4.274 4.120 0.005 0.000 0.296 89 V C 0.100 176.254 176.094 0.101 0.000 1.046 89 V CA -0.342 62.009 62.300 0.084 0.000 1.066 89 V CB 1.213 33.001 31.823 -0.059 0.000 0.968 89 V HN 0.649 nan 8.190 nan 0.000 0.483 90 K N 6.236 126.664 120.400 0.047 0.000 2.762 90 K HA 0.331 4.655 4.320 0.005 0.000 0.180 90 K C -2.530 174.069 176.600 -0.001 0.000 1.067 90 K CA -1.631 54.674 56.287 0.031 0.000 0.973 90 K CB 1.129 33.651 32.500 0.035 0.000 1.290 90 K HN 0.470 nan 8.250 nan 0.000 0.604 91 P HA -0.059 nan 4.420 nan 0.000 0.266 91 P C 0.202 177.496 177.300 -0.011 0.000 1.195 91 P CA 0.151 63.237 63.100 -0.022 0.000 0.768 91 P CB 0.716 32.395 31.700 -0.035 0.000 0.838 92 T N -1.666 112.885 114.554 -0.004 0.000 2.770 92 T HA 0.105 4.458 4.350 0.005 0.000 0.281 92 T C 1.585 176.285 174.700 -0.001 0.000 0.981 92 T CA 0.171 62.270 62.100 -0.000 0.000 0.955 92 T CB -0.161 68.711 68.868 0.006 0.000 1.060 92 T HN 0.400 nan 8.240 nan 0.000 0.531 93 S N -0.129 115.571 115.700 0.000 0.000 2.442 93 S HA -0.083 4.390 4.470 0.005 0.000 0.236 93 S C 1.757 176.360 174.600 0.005 0.000 1.007 93 S CA 0.792 58.992 58.200 -0.000 0.000 0.965 93 S CB -0.953 62.248 63.200 0.000 0.000 0.773 93 S HN 0.986 nan 8.310 nan 0.000 0.504 94 S N -0.044 115.662 115.700 0.009 0.000 2.582 94 S HA 0.503 4.976 4.470 0.005 0.000 0.234 94 S C 0.122 174.735 174.600 0.021 0.000 0.961 94 S CA -0.734 57.475 58.200 0.016 0.000 0.953 94 S CB -0.473 62.738 63.200 0.019 0.000 0.800 94 S HN 0.453 nan 8.310 nan 0.000 0.471 95 M N 2.006 121.614 119.600 0.014 0.000 2.664 95 M HA 0.453 4.936 4.480 0.005 0.000 0.314 95 M C -0.288 176.012 176.300 0.000 0.000 1.200 95 M CA -0.540 54.770 55.300 0.016 0.000 0.916 95 M CB 2.469 35.070 32.600 0.002 0.000 1.717 95 M HN 0.273 nan 8.290 nan 0.000 0.470 96 T N -0.681 113.873 114.554 -0.000 0.000 2.895 96 T HA 0.699 5.052 4.350 0.005 0.000 0.283 96 T C -0.227 174.385 174.700 -0.145 0.000 1.014 96 T CA -0.822 61.248 62.100 -0.049 0.000 1.037 96 T CB 0.782 69.637 68.868 -0.022 0.000 1.006 96 T HN 0.497 nan 8.240 nan 0.000 0.468 97 I N 2.119 122.598 120.570 -0.152 0.000 2.529 97 I HA 0.282 4.455 4.170 0.005 0.000 0.284 97 I C 0.430 176.346 176.117 -0.336 0.000 1.082 97 I CA -0.413 60.758 61.300 -0.215 0.000 1.406 97 I CB 0.850 38.776 38.000 -0.124 0.000 1.405 97 I HN 0.567 nan 8.210 nan 0.000 0.548 98 K N 6.188 126.283 120.400 -0.508 0.000 2.334 98 K HA 0.276 4.599 4.320 0.005 0.000 0.265 98 K C -0.156 176.260 176.600 -0.308 0.000 1.039 98 K CA -0.539 55.389 56.287 -0.600 0.000 0.920 98 K CB 0.669 32.435 32.500 -1.224 0.000 1.160 98 K HN 0.687 nan 8.250 nan 0.000 0.451 99 T N 0.461 114.905 114.554 -0.182 0.000 2.788 99 T HA 0.804 5.157 4.350 0.005 0.000 0.287 99 T C 0.600 175.259 174.700 -0.068 0.000 1.007 99 T CA 0.007 62.052 62.100 -0.092 0.000 1.005 99 T CB 1.372 70.207 68.868 -0.056 0.000 1.012 99 T HN 0.661 nan 8.240 nan 0.000 0.530 100 G N 0.043 108.819 108.800 -0.039 0.000 2.364 100 G HA2 0.248 4.212 3.960 0.005 0.000 0.286 100 G HA3 0.248 4.212 3.960 0.005 0.000 0.286 100 G C 0.155 175.006 174.900 -0.082 0.000 1.241 100 G CA -0.158 44.917 45.100 -0.043 0.000 0.887 100 G HN 0.729 nan 8.290 nan 0.000 0.484 101 K N -0.609 119.699 120.400 -0.154 0.000 2.097 101 K HA -0.075 4.248 4.320 0.005 0.000 0.206 101 K C 1.284 177.658 176.600 -0.377 0.000 1.049 101 K CA 1.537 57.619 56.287 -0.340 0.000 0.933 101 K CB -0.189 32.013 32.500 -0.497 0.000 0.717 101 K HN 0.534 nan 8.250 nan 0.000 0.442 102 H N -1.130 118.009 119.070 0.116 0.000 2.594 102 H HA 0.197 4.756 4.556 0.005 0.000 0.279 102 H C -0.591 174.923 175.328 0.310 0.000 1.042 102 H CA 0.025 56.212 56.048 0.232 0.000 1.177 102 H CB 0.847 30.742 29.762 0.222 0.000 1.524 102 H HN -0.123 nan 8.280 nan 0.000 0.537 103 V N 2.830 122.910 119.914 0.276 0.000 2.567 103 V HA 0.078 4.201 4.120 0.005 0.000 0.298 103 V C -0.365 175.822 176.094 0.155 0.000 1.047 103 V CA -1.109 61.327 62.300 0.225 0.000 0.880 103 V CB 2.294 34.174 31.823 0.096 0.000 1.009 103 V HN 0.264 nan 8.190 nan 0.000 0.429 104 D N 4.361 124.902 120.400 0.236 0.000 2.506 104 D HA 0.516 5.159 4.640 0.005 0.000 0.272 104 D C 1.207 177.564 176.300 0.094 0.000 1.214 104 D CA -0.036 54.053 54.000 0.149 0.000 1.067 104 D CB 1.564 42.498 40.800 0.224 0.000 1.117 104 D HN 0.482 nan 8.370 nan 0.000 0.578 105 A N -0.277 122.580 122.820 0.062 0.000 2.168 105 A HA -0.118 4.205 4.320 0.005 0.000 0.215 105 A C 1.450 179.064 177.584 0.049 0.000 1.152 105 A CA 0.662 52.718 52.037 0.031 0.000 0.716 105 A CB -0.684 18.324 19.000 0.015 0.000 0.794 105 A HN 0.525 nan 8.150 nan 0.000 0.465 106 N N -0.858 117.901 118.700 0.099 0.000 2.373 106 N HA 0.110 4.853 4.740 0.005 0.000 0.181 106 N C 1.223 176.844 175.510 0.185 0.000 1.082 106 N CA 1.052 54.174 53.050 0.119 0.000 0.885 106 N CB 0.394 38.972 38.487 0.152 0.000 0.977 106 N HN 0.602 nan 8.380 nan 0.000 0.462 107 G N 1.175 110.083 108.800 0.181 0.000 2.157 107 G HA2 -0.309 3.655 3.960 0.005 0.000 0.248 107 G HA3 -0.309 3.655 3.960 0.005 0.000 0.248 107 G C 0.171 175.244 174.900 0.288 0.000 0.979 107 G CA 0.086 45.304 45.100 0.197 0.000 0.650 107 G HN 0.386 nan 8.290 nan 0.000 0.529 108 K N 0.449 121.016 120.400 0.279 0.000 2.448 108 K HA 0.429 4.752 4.320 0.005 0.000 0.278 108 K C 0.470 176.952 176.600 -0.197 0.000 1.009 108 K CA -0.115 56.058 56.287 -0.189 0.000 0.995 108 K CB 0.097 32.484 32.500 -0.188 0.000 0.917 108 K HN 0.299 nan 8.250 nan 0.000 0.481 109 I N 4.690 125.039 120.570 -0.369 0.000 2.392 109 I HA 0.182 4.355 4.170 0.005 0.000 0.295 109 I C -0.921 174.976 176.117 -0.366 0.000 0.985 109 I CA -0.844 60.373 61.300 -0.138 0.000 1.221 109 I CB 0.885 38.890 38.000 0.009 0.000 1.366 109 I HN 0.503 nan 8.210 nan 0.000 0.467 110 Y N 6.538 126.902 120.300 0.106 0.000 2.331 110 Y HA 0.682 5.235 4.550 0.005 0.000 0.334 110 Y C -0.446 175.591 175.900 0.229 0.000 0.960 110 Y CA -0.631 57.547 58.100 0.131 0.000 1.130 110 Y CB 1.360 39.886 38.460 0.110 0.000 1.164 110 Y HN 0.286 nan 8.280 nan 0.000 0.458 111 L N 5.102 126.494 121.223 0.280 0.000 2.445 111 L HA 0.451 4.794 4.340 0.005 0.000 0.262 111 L C -1.930 175.094 176.870 0.256 0.000 0.974 111 L CA -2.092 52.883 54.840 0.224 0.000 0.822 111 L CB 2.766 44.884 42.059 0.099 0.000 1.339 111 L HN 0.285 nan 8.230 nan 0.000 0.409 112 P HA -0.247 nan 4.420 nan 0.000 0.216 112 P C 1.334 178.782 177.300 0.247 0.000 1.157 112 P CA 1.397 64.636 63.100 0.232 0.000 0.880 112 P CB 0.075 31.878 31.700 0.172 0.000 0.791 113 Y N -0.059 120.313 120.300 0.120 0.000 2.139 113 Y HA -0.236 4.317 4.550 0.006 0.000 0.282 113 Y C 2.171 178.232 175.900 0.268 0.000 1.179 113 Y CA 1.566 59.747 58.100 0.136 0.000 1.161 113 Y CB -0.918 37.597 38.460 0.091 0.000 0.970 113 Y HN -0.156 nan 8.280 nan 0.000 0.511 114 L N -1.710 119.744 121.223 0.384 0.000 2.072 114 L HA -0.209 4.134 4.340 0.005 0.000 0.205 114 L C 2.402 179.407 176.870 0.225 0.000 1.079 114 L CA 1.639 56.661 54.840 0.303 0.000 0.752 114 L CB -0.780 41.373 42.059 0.156 0.000 0.906 114 L HN 0.240 nan 8.230 nan 0.000 0.436 115 H N 0.637 119.794 119.070 0.145 0.000 2.387 115 H HA -0.149 4.411 4.556 0.007 0.000 0.299 115 H C 1.616 177.003 175.328 0.099 0.000 1.090 115 H CA 1.683 57.800 56.048 0.114 0.000 1.332 115 H CB 0.219 30.049 29.762 0.112 0.000 1.386 115 H HN 0.335 nan 8.280 nan 0.000 0.516 116 E N -0.342 119.874 120.200 0.026 0.000 2.463 116 E HA -0.038 4.315 4.350 0.005 0.000 0.193 116 E C -0.211 176.347 176.600 -0.069 0.000 1.041 116 E CA -0.581 55.780 56.400 -0.064 0.000 0.879 116 E CB 0.091 29.783 29.700 -0.014 0.000 0.997 116 E HN 0.398 nan 8.360 nan 0.000 0.478 117 W N 3.050 124.227 121.300 -0.204 0.000 2.385 117 W HA -0.041 4.622 4.660 0.004 0.000 0.336 117 W C -0.167 176.262 176.519 -0.150 0.000 1.351 117 W CA 0.882 58.105 57.345 -0.204 0.000 1.295 117 W CB 0.250 29.645 29.460 -0.109 0.000 1.239 117 W HN -0.149 nan 8.180 nan 0.000 0.565 118 K N 5.650 125.840 120.400 -0.352 0.000 2.652 118 K HA 0.074 4.397 4.320 0.005 0.000 0.249 118 K C -1.014 175.398 176.600 -0.313 0.000 0.986 118 K CA -0.702 55.482 56.287 -0.172 0.000 0.867 118 K CB 0.641 33.061 32.500 -0.133 0.000 1.201 118 K HN 0.569 nan 8.250 nan 0.000 0.450 119 H N 4.852 123.758 119.070 -0.274 0.000 2.848 119 H HA 0.121 4.677 4.556 0.001 0.000 0.341 119 H C -1.673 173.544 175.328 -0.186 0.000 1.060 119 H CA -0.691 55.165 56.048 -0.320 0.000 1.444 119 H CB 1.185 30.663 29.762 -0.475 0.000 1.446 119 H HN 0.439 nan 8.280 nan 0.000 0.583 120 P HA 0.068 nan 4.420 nan 0.000 0.269 120 P C -0.252 176.760 177.300 -0.480 0.000 1.478 120 P CA 0.154 62.687 63.100 -0.944 0.000 1.045 120 P CB 0.484 31.598 31.700 -0.977 0.000 1.512 121 Q N -0.348 119.219 119.800 -0.389 0.000 2.403 121 Q HA 0.164 4.507 4.340 0.005 0.000 0.203 121 Q C -0.023 175.738 176.000 -0.397 0.000 0.932 121 Q CA 0.390 56.005 55.803 -0.314 0.000 0.945 121 Q CB 0.282 28.872 28.738 -0.246 0.000 1.045 121 Q HN 0.161 nan 8.270 nan 0.000 0.511 122 S N 1.326 116.659 115.700 -0.611 0.000 2.536 122 S HA 0.438 4.911 4.470 0.005 0.000 0.287 122 S C -0.939 173.189 174.600 -0.786 0.000 1.101 122 S CA -0.983 56.688 58.200 -0.883 0.000 0.950 122 S CB 1.672 63.847 63.200 -1.708 0.000 1.056 122 S HN 0.277 nan 8.310 nan 0.000 0.481 123 D N 0.522 120.701 120.400 -0.368 0.000 2.664 123 D HA 0.339 4.982 4.640 0.005 0.000 0.292 123 D C 0.560 177.053 176.300 0.321 0.000 1.214 123 D CA -0.896 53.119 54.000 0.024 0.000 0.932 123 D CB 0.033 40.883 40.800 0.084 0.000 1.420 123 D HN 0.346 nan 8.370 nan 0.000 0.471 124 L N -0.293 121.178 121.223 0.414 0.000 2.093 124 L HA -0.014 4.329 4.340 0.005 0.000 0.208 124 L C 2.362 179.312 176.870 0.134 0.000 1.085 124 L CA 0.761 55.782 54.840 0.303 0.000 0.755 124 L CB -0.371 41.801 42.059 0.188 0.000 0.904 124 L HN 0.331 nan 8.230 nan 0.000 0.435 125 L N -0.656 120.639 121.223 0.120 0.000 2.093 125 L HA -0.095 4.248 4.340 0.005 0.000 0.208 125 L C 2.633 179.503 176.870 -0.000 0.000 1.085 125 L CA 1.234 56.129 54.840 0.092 0.000 0.755 125 L CB -0.994 41.130 42.059 0.108 0.000 0.904 125 L HN 0.306 nan 8.230 nan 0.000 0.435 126 G N 0.238 109.020 108.800 -0.030 0.000 2.402 126 G HA2 -0.262 3.702 3.960 0.005 0.000 0.216 126 G HA3 -0.262 3.702 3.960 0.005 0.000 0.216 126 G C 1.575 176.124 174.900 -0.585 0.000 1.162 126 G CA 0.681 45.666 45.100 -0.193 0.000 0.777 126 G HN 0.243 nan 8.290 nan 0.000 0.539 127 L N 0.745 121.666 121.223 -0.503 0.000 2.027 127 L HA 0.109 4.452 4.340 0.005 0.000 0.206 127 L C 2.641 179.315 176.870 -0.326 0.000 1.074 127 L CA 1.350 55.884 54.840 -0.509 0.000 0.745 127 L CB -0.432 41.693 42.059 0.110 0.000 0.898 127 L HN 0.247 nan 8.230 nan 0.000 0.433 128 I N -0.532 119.907 120.570 -0.219 0.000 2.151 128 I HA -0.322 3.852 4.170 0.005 0.000 0.243 128 I C 2.587 178.563 176.117 -0.235 0.000 1.080 128 I CA 1.132 62.278 61.300 -0.257 0.000 1.339 128 I CB -0.567 37.231 38.000 -0.337 0.000 1.039 128 I HN 0.402 nan 8.210 nan 0.000 0.409 129 Q N 0.335 120.028 119.800 -0.179 0.000 2.077 129 Q HA -0.184 4.159 4.340 0.005 0.000 0.206 129 Q C 2.500 178.378 176.000 -0.202 0.000 0.989 129 Q CA 1.510 57.230 55.803 -0.139 0.000 0.853 129 Q CB -0.703 27.971 28.738 -0.108 0.000 0.907 129 Q HN 0.413 nan 8.270 nan 0.000 0.418 130 V N 0.910 120.638 119.914 -0.310 0.000 2.343 130 V HA -0.272 3.851 4.120 0.005 0.000 0.247 130 V C 2.366 178.248 176.094 -0.353 0.000 1.051 130 V CA 1.667 63.782 62.300 -0.309 0.000 1.036 130 V CB -0.474 31.125 31.823 -0.373 0.000 0.654 130 V HN 0.370 nan 8.190 nan 0.000 0.451 131 M N -1.112 118.227 119.600 -0.434 0.000 2.175 131 M HA -0.147 4.337 4.480 0.005 0.000 0.264 131 M C 2.124 178.087 176.300 -0.562 0.000 1.063 131 M CA 1.917 56.784 55.300 -0.721 0.000 1.119 131 M CB -0.435 31.788 32.600 -0.630 0.000 1.377 131 M HN 0.275 nan 8.290 nan 0.000 0.415 132 I N -0.585 119.830 120.570 -0.258 0.000 2.179 132 I HA -0.257 3.916 4.170 0.005 0.000 0.242 132 I C 2.287 178.381 176.117 -0.037 0.000 1.088 132 I CA 1.075 62.332 61.300 -0.073 0.000 1.357 132 I CB -0.337 37.656 38.000 -0.011 0.000 1.051 132 I HN 0.046 nan 8.210 nan 0.000 0.409 133 V N 0.183 120.047 119.914 -0.084 0.000 2.261 133 V HA -0.242 3.881 4.120 0.005 0.000 0.246 133 V C 2.420 178.499 176.094 -0.026 0.000 1.047 133 V CA 1.652 63.929 62.300 -0.038 0.000 1.015 133 V CB -0.486 31.307 31.823 -0.051 0.000 0.642 133 V HN 0.222 nan 8.190 nan 0.000 0.446 134 V N -0.503 119.330 119.914 -0.134 0.000 2.287 134 V HA -0.244 3.879 4.120 0.005 0.000 0.248 134 V C 2.261 178.451 176.094 0.160 0.000 1.053 134 V CA 2.101 64.353 62.300 -0.081 0.000 1.027 134 V CB -0.762 30.868 31.823 -0.320 0.000 0.646 134 V HN 0.443 nan 8.190 nan 0.000 0.447 135 F N 1.142 121.097 119.950 0.008 0.000 2.367 135 F HA 0.150 4.680 4.527 0.006 0.000 0.298 135 F C 2.321 178.151 175.800 0.049 0.000 1.094 135 F CA 0.647 58.657 58.000 0.016 0.000 1.409 135 F CB -1.547 37.454 39.000 0.002 0.000 1.064 135 F HN 0.206 nan 8.300 nan 0.000 0.528 136 G N -0.344 108.613 108.800 0.262 0.000 2.448 136 G HA2 -0.165 3.798 3.960 0.005 0.000 0.218 136 G HA3 -0.165 3.798 3.960 0.005 0.000 0.218 136 G C 1.272 176.354 174.900 0.304 0.000 1.135 136 G CA 0.664 45.928 45.100 0.275 0.000 0.784 136 G HN 0.204 nan 8.290 nan 0.000 0.543 137 D N 0.496 121.031 120.400 0.225 0.000 2.137 137 D HA 0.046 4.689 4.640 0.005 0.000 0.202 137 D C 0.845 177.288 176.300 0.239 0.000 0.970 137 D CA 0.736 54.868 54.000 0.220 0.000 0.837 137 D CB 0.213 41.108 40.800 0.157 0.000 0.981 137 D HN 0.390 nan 8.370 nan 0.000 0.475 138 E N 0.548 120.870 120.200 0.202 0.000 2.731 138 E HA 0.251 4.604 4.350 0.005 0.000 0.248 138 E C -2.637 174.004 176.600 0.069 0.000 1.084 138 E CA -1.728 54.760 56.400 0.146 0.000 0.776 138 E CB 2.179 31.979 29.700 0.167 0.000 1.404 138 E HN -0.054 nan 8.360 nan 0.000 0.395 139 P HA -0.047 nan 4.420 nan 0.000 0.261 139 P C -1.909 175.247 177.300 -0.240 0.000 1.183 139 P CA -0.698 62.287 63.100 -0.192 0.000 0.761 139 P CB 0.325 31.791 31.700 -0.390 0.000 0.785 140 P HA -0.009 nan 4.420 nan 0.000 0.245 140 P C -0.175 176.848 177.300 -0.461 0.000 1.206 140 P CA 0.697 63.491 63.100 -0.510 0.000 0.781 140 P CB 0.441 31.639 31.700 -0.836 0.000 0.994 141 V N -3.552 116.143 119.914 -0.365 0.000 2.789 141 V HA 0.670 4.793 4.120 0.005 0.000 0.311 141 V C -1.023 175.047 176.094 -0.040 0.000 1.073 141 V CA -1.178 60.966 62.300 -0.260 0.000 0.921 141 V CB 1.911 33.646 31.823 -0.147 0.000 1.009 141 V HN -0.279 nan 8.190 nan 0.000 0.426 142 F N 2.355 122.221 119.950 -0.140 0.000 2.507 142 F HA 0.816 5.346 4.527 0.005 0.000 0.327 142 F C 1.079 176.830 175.800 -0.081 0.000 1.068 142 F CA -0.863 57.059 58.000 -0.130 0.000 0.965 142 F CB 2.283 41.221 39.000 -0.104 0.000 1.192 142 F HN 0.799 nan 8.300 nan 0.000 0.476 143 S N 0.480 116.256 115.700 0.127 0.000 2.817 143 S HA 0.320 4.793 4.470 0.005 0.000 0.262 143 S C -0.133 174.493 174.600 0.043 0.000 1.051 143 S CA -0.537 57.707 58.200 0.074 0.000 1.185 143 S CB 0.379 63.618 63.200 0.065 0.000 1.152 143 S HN 0.793 nan 8.310 nan 0.000 0.653 144 R N 0.632 121.137 120.500 0.007 0.000 2.692 144 R HA 0.672 5.015 4.340 0.005 0.000 0.269 144 R C -3.027 173.233 176.300 -0.067 0.000 1.030 144 R CA -1.270 54.821 56.100 -0.015 0.000 0.882 144 R CB -0.543 29.756 30.300 -0.001 0.000 1.250 144 R HN 0.136 nan 8.270 nan 0.000 0.465 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 145 P CB 0.000 31.680 31.700 -0.033 0.000 0.726