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 2vqe_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 0.449 120.958 120.500 0.015 0.000 2.484 3 R HA 0.451 4.791 4.340 -0.000 0.000 0.293 3 R C -0.650 175.668 176.300 0.031 0.000 1.023 3 R CA 0.637 56.751 56.100 0.023 0.000 1.037 3 R CB -0.213 30.099 30.300 0.020 0.000 0.951 3 R HN 0.547 nan 8.270 nan 0.000 0.418 4 I N 2.331 122.926 120.570 0.042 0.000 3.457 4 I HA 0.353 4.523 4.170 -0.000 0.000 0.307 4 I C -0.187 175.965 176.117 0.059 0.000 1.138 4 I CA -1.563 59.768 61.300 0.052 0.000 0.974 4 I CB 1.559 39.597 38.000 0.064 0.000 1.324 4 I HN 0.854 nan 8.210 nan 0.000 0.485 5 A N 2.075 124.936 122.820 0.067 0.000 2.142 5 A HA 0.194 4.514 4.320 -0.000 0.000 0.324 5 A C 0.838 178.462 177.584 0.067 0.000 0.809 5 A CA 1.097 53.179 52.037 0.074 0.000 1.411 5 A CB -1.677 17.384 19.000 0.102 0.000 0.644 5 A HN 1.756 nan 8.150 nan 0.000 0.258 6 G N 0.424 109.256 108.800 0.053 0.000 2.907 6 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 6 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 6 G C 0.670 175.591 174.900 0.036 0.000 1.448 6 G CA 0.307 45.433 45.100 0.042 0.000 0.911 6 G HN 2.443 nan 8.290 nan 0.000 0.553 7 V N -1.813 118.117 119.914 0.026 0.000 3.488 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 7 V C 0.896 177.007 176.094 0.029 0.000 1.206 7 V CA 1.635 63.949 62.300 0.022 0.000 1.238 7 V CB -1.710 30.120 31.823 0.012 0.000 1.004 7 V HN 0.831 nan 8.190 nan 0.000 0.445 8 E N 0.374 120.599 120.200 0.042 0.000 2.207 8 E HA 0.749 5.099 4.350 -0.000 0.000 0.270 8 E C -1.306 175.323 176.600 0.047 0.000 0.927 8 E CA -1.245 55.187 56.400 0.053 0.000 0.799 8 E CB 2.356 32.104 29.700 0.079 0.000 1.172 8 E HN 0.300 nan 8.360 nan 0.000 0.404 9 I N 2.556 123.149 120.570 0.039 0.000 2.476 9 I HA 0.250 4.420 4.170 -0.000 0.000 0.281 9 I C -2.174 173.938 176.117 -0.010 0.000 1.040 9 I CA -1.904 59.407 61.300 0.017 0.000 1.094 9 I CB 1.300 39.304 38.000 0.007 0.000 1.219 9 I HN 0.492 nan 8.210 nan 0.000 0.450 10 P HA 0.608 nan 4.420 nan 0.000 0.277 10 P C -0.580 176.647 177.300 -0.121 0.000 1.271 10 P CA -0.530 62.499 63.100 -0.118 0.000 0.795 10 P CB 1.600 33.252 31.700 -0.078 0.000 1.101 11 R N -0.432 119.959 120.500 -0.182 0.000 2.829 11 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 11 R C -0.311 175.921 176.300 -0.114 0.000 1.051 11 R CA -0.646 55.383 56.100 -0.118 0.000 0.927 11 R CB -0.465 29.778 30.300 -0.095 0.000 1.292 11 R HN 0.451 nan 8.270 nan 0.000 0.445 12 N N 1.771 120.428 118.700 -0.071 0.000 2.942 12 N HA -0.251 4.489 4.740 -0.000 0.000 0.284 12 N C -1.495 173.981 175.510 -0.056 0.000 1.019 12 N CA 2.014 55.033 53.050 -0.053 0.000 0.879 12 N CB -0.736 37.725 38.487 -0.042 0.000 0.917 12 N HN 0.481 nan 8.380 nan 0.000 0.606 13 K N -0.875 119.492 120.400 -0.056 0.000 2.740 13 K HA 0.209 4.529 4.320 -0.000 0.000 0.279 13 K C -0.811 175.771 176.600 -0.030 0.000 1.038 13 K CA -0.950 55.312 56.287 -0.043 0.000 0.887 13 K CB 0.604 33.068 32.500 -0.060 0.000 1.411 13 K HN 0.001 nan 8.250 nan 0.000 0.381 14 R N 1.293 121.788 120.500 -0.007 0.000 2.640 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.255 14 R C 1.244 177.550 176.300 0.010 0.000 0.882 14 R CA 0.590 56.694 56.100 0.007 0.000 1.082 14 R CB -0.008 30.303 30.300 0.019 0.000 0.883 14 R HN 0.501 nan 8.270 nan 0.000 0.421 15 V N 2.938 122.863 119.914 0.018 0.000 2.392 15 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 15 V C 1.898 178.021 176.094 0.048 0.000 1.059 15 V CA 2.268 64.585 62.300 0.028 0.000 1.051 15 V CB -0.636 31.209 31.823 0.036 0.000 0.658 15 V HN 0.857 nan 8.190 nan 0.000 0.455 16 D N 0.614 121.044 120.400 0.051 0.000 2.084 16 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 16 D C 2.061 178.405 176.300 0.073 0.000 0.990 16 D CA 1.493 55.530 54.000 0.062 0.000 0.826 16 D CB -1.118 39.714 40.800 0.053 0.000 0.971 16 D HN 0.276 nan 8.370 nan 0.000 0.453 17 V N 1.306 121.262 119.914 0.071 0.000 2.252 17 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 17 V C 2.776 178.971 176.094 0.168 0.000 1.056 17 V CA 2.309 64.675 62.300 0.109 0.000 1.022 17 V CB -1.083 30.791 31.823 0.086 0.000 0.641 17 V HN 0.430 nan 8.190 nan 0.000 0.445 18 A N -0.473 122.387 122.820 0.066 0.000 1.865 18 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 18 A C 2.151 179.815 177.584 0.133 0.000 1.191 18 A CA 2.067 54.102 52.037 -0.005 0.000 0.623 18 A CB -0.721 18.240 19.000 -0.065 0.000 0.826 18 A HN 0.517 nan 8.150 nan 0.000 0.444 19 L N -0.393 120.898 121.223 0.113 0.000 2.351 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.220 19 L C 2.542 179.496 176.870 0.141 0.000 1.127 19 L CA 1.445 56.358 54.840 0.121 0.000 0.786 19 L CB -0.669 41.452 42.059 0.104 0.000 0.914 19 L HN 0.367 nan 8.230 nan 0.000 0.443 20 T N -1.614 113.054 114.554 0.190 0.000 2.867 20 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 20 T C 1.340 176.097 174.700 0.096 0.000 1.057 20 T CA 1.004 63.175 62.100 0.118 0.000 1.136 20 T CB -0.231 68.696 68.868 0.099 0.000 0.874 20 T HN 0.260 nan 8.240 nan 0.000 0.466 21 Y N 0.916 121.224 120.300 0.013 0.000 2.680 21 Y HA 0.121 4.671 4.550 -0.000 0.000 0.303 21 Y C 0.930 176.856 175.900 0.044 0.000 1.166 21 Y CA -0.706 57.410 58.100 0.026 0.000 1.344 21 Y CB -0.560 37.915 38.460 0.025 0.000 1.002 21 Y HN 0.170 nan 8.280 nan 0.000 0.537 22 I N -0.895 119.772 120.570 0.160 0.000 2.581 22 I HA -0.100 4.070 4.170 -0.000 0.000 0.288 22 I C 1.389 177.571 176.117 0.109 0.000 1.047 22 I CA -0.967 60.410 61.300 0.129 0.000 1.374 22 I CB 0.284 38.344 38.000 0.101 0.000 1.423 22 I HN 0.072 nan 8.210 nan 0.000 0.549 23 Y N 5.276 125.573 120.300 -0.005 0.000 2.181 23 Y HA -0.126 4.424 4.550 -0.000 0.000 0.253 23 Y C 2.229 178.091 175.900 -0.064 0.000 1.066 23 Y CA 2.007 60.087 58.100 -0.033 0.000 1.060 23 Y CB -0.845 37.602 38.460 -0.021 0.000 1.002 23 Y HN 0.643 nan 8.280 nan 0.000 0.475 24 G N 0.501 109.176 108.800 -0.209 0.000 2.615 24 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 24 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 24 G C 0.406 175.094 174.900 -0.353 0.000 1.135 24 G CA 0.280 45.167 45.100 -0.355 0.000 0.772 24 G HN 0.311 nan 8.290 nan 0.000 0.542 25 I N 1.374 121.794 120.570 -0.251 0.000 2.301 25 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 25 I C 1.421 177.398 176.117 -0.234 0.000 1.046 25 I CA -0.649 60.482 61.300 -0.282 0.000 1.282 25 I CB 1.321 39.249 38.000 -0.121 0.000 1.409 25 I HN 0.063 nan 8.210 nan 0.000 0.484 26 G N 5.010 113.642 108.800 -0.280 0.000 3.022 26 G HA2 0.072 4.032 3.960 -0.000 0.000 0.157 26 G HA3 0.072 4.032 3.960 -0.000 0.000 0.157 26 G C 0.759 175.584 174.900 -0.126 0.000 1.691 26 G CA -0.018 44.965 45.100 -0.196 0.000 1.079 26 G HN 0.642 nan 8.290 nan 0.000 0.549 27 K N -1.294 119.047 120.400 -0.099 0.000 2.425 27 K HA 0.436 4.756 4.320 -0.000 0.000 0.201 27 K C 2.109 178.686 176.600 -0.039 0.000 1.128 27 K CA 0.845 57.103 56.287 -0.048 0.000 1.000 27 K CB 0.292 32.772 32.500 -0.034 0.000 0.961 27 K HN 0.300 nan 8.250 nan 0.000 0.555 28 A N 1.519 124.298 122.820 -0.069 0.000 1.861 28 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 28 A C 1.979 179.541 177.584 -0.036 0.000 1.199 28 A CA 0.597 52.608 52.037 -0.044 0.000 0.613 28 A CB -0.299 18.664 19.000 -0.061 0.000 0.846 28 A HN 0.208 nan 8.150 nan 0.000 0.446 29 R N -0.243 120.162 120.500 -0.159 0.000 2.127 29 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 29 R C 2.348 178.676 176.300 0.047 0.000 1.134 29 R CA 1.093 57.047 56.100 -0.242 0.000 0.975 29 R CB -0.384 29.346 30.300 -0.950 0.000 0.865 29 R HN 0.535 nan 8.270 nan 0.000 0.447 30 A N 1.324 124.151 122.820 0.012 0.000 1.855 30 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 30 A C 2.026 179.690 177.584 0.133 0.000 1.191 30 A CA 1.435 53.530 52.037 0.096 0.000 0.613 30 A CB -0.392 18.640 19.000 0.053 0.000 0.829 30 A HN 0.211 nan 8.150 nan 0.000 0.442 31 K N -0.130 120.326 120.400 0.094 0.000 2.152 31 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 31 K C 2.036 178.716 176.600 0.134 0.000 1.048 31 K CA 1.827 58.170 56.287 0.094 0.000 0.933 31 K CB -0.122 32.416 32.500 0.063 0.000 0.721 31 K HN 0.694 nan 8.250 nan 0.000 0.447 32 E N -0.250 120.065 120.200 0.191 0.000 2.051 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.189 32 E C 1.827 178.628 176.600 0.336 0.000 0.979 32 E CA 0.857 57.410 56.400 0.254 0.000 0.803 32 E CB -0.146 29.753 29.700 0.332 0.000 0.761 32 E HN 0.374 nan 8.360 nan 0.000 0.451 33 A N 1.620 124.704 122.820 0.441 0.000 1.883 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 33 A C 2.238 179.990 177.584 0.281 0.000 1.186 33 A CA 1.343 53.681 52.037 0.502 0.000 0.624 33 A CB -0.792 18.464 19.000 0.427 0.000 0.822 33 A HN 0.355 nan 8.150 nan 0.000 0.444 34 L N -0.956 120.383 121.223 0.194 0.000 2.362 34 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 34 L C 2.437 179.354 176.870 0.079 0.000 1.134 34 L CA 1.279 56.189 54.840 0.116 0.000 0.807 34 L CB -0.459 41.657 42.059 0.094 0.000 0.927 34 L HN 0.602 nan 8.230 nan 0.000 0.447 35 E N 1.002 121.258 120.200 0.093 0.000 2.024 35 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 35 E C 1.243 177.849 176.600 0.009 0.000 0.974 35 E CA 0.551 56.984 56.400 0.055 0.000 0.810 35 E CB 0.246 29.991 29.700 0.075 0.000 0.775 35 E HN 0.267 nan 8.360 nan 0.000 0.453 36 K N 0.190 120.582 120.400 -0.013 0.000 2.878 36 K HA 0.024 4.344 4.320 -0.000 0.000 0.242 36 K C -0.207 176.260 176.600 -0.222 0.000 0.985 36 K CA 0.413 56.604 56.287 -0.160 0.000 1.168 36 K CB 0.269 32.573 32.500 -0.327 0.000 0.993 36 K HN 0.043 nan 8.250 nan 0.000 0.476 37 T N -0.773 113.726 114.554 -0.092 0.000 3.732 37 T HA 0.071 4.421 4.350 -0.000 0.000 0.317 37 T C 0.643 175.327 174.700 -0.025 0.000 0.896 37 T CA 0.018 62.077 62.100 -0.069 0.000 0.976 37 T CB 0.988 69.847 68.868 -0.016 0.000 1.195 37 T HN 0.414 nan 8.240 nan 0.000 0.594 38 G N 2.429 111.216 108.800 -0.023 0.000 2.439 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.305 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.305 38 G C 0.141 175.044 174.900 0.004 0.000 0.966 38 G CA 0.541 45.636 45.100 -0.009 0.000 0.890 38 G HN 0.668 nan 8.290 nan 0.000 0.513 39 I N -0.296 120.284 120.570 0.016 0.000 2.385 39 I HA 0.146 4.316 4.170 -0.000 0.000 0.294 39 I C 0.788 176.920 176.117 0.026 0.000 0.988 39 I CA -0.704 60.610 61.300 0.022 0.000 1.265 39 I CB 1.425 39.445 38.000 0.033 0.000 1.388 39 I HN 0.216 nan 8.210 nan 0.000 0.480 40 N N 8.219 126.931 118.700 0.020 0.000 2.431 40 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 40 N C -1.493 174.032 175.510 0.026 0.000 1.184 40 N CA -1.310 51.752 53.050 0.021 0.000 0.943 40 N CB 1.101 39.597 38.487 0.015 0.000 1.080 40 N HN 0.385 nan 8.380 nan 0.000 0.477 41 P HA -0.184 nan 4.420 nan 0.000 0.218 41 P C 0.788 178.104 177.300 0.028 0.000 1.148 41 P CA 1.085 64.207 63.100 0.036 0.000 0.822 41 P CB 0.092 31.816 31.700 0.040 0.000 0.784 42 A N 0.188 123.021 122.820 0.022 0.000 2.121 42 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 42 A C 1.333 178.925 177.584 0.013 0.000 1.154 42 A CA 1.181 53.228 52.037 0.017 0.000 0.679 42 A CB -1.722 17.287 19.000 0.014 0.000 0.795 42 A HN 0.416 nan 8.150 nan 0.000 0.458 43 T N -1.505 113.057 114.554 0.014 0.000 2.916 43 T HA 0.385 4.735 4.350 -0.000 0.000 0.303 43 T C 0.043 174.747 174.700 0.006 0.000 1.025 43 T CA -0.561 61.545 62.100 0.009 0.000 1.142 43 T CB 0.535 69.409 68.868 0.010 0.000 0.947 43 T HN 0.141 nan 8.240 nan 0.000 0.544 44 R N 3.520 124.020 120.500 0.001 0.000 2.291 44 R HA 0.291 4.631 4.340 -0.000 0.000 0.333 44 R C 1.481 177.776 176.300 -0.008 0.000 1.082 44 R CA -0.605 55.491 56.100 -0.006 0.000 0.948 44 R CB -1.018 29.277 30.300 -0.009 0.000 1.009 44 R HN 0.670 nan 8.270 nan 0.000 0.460 45 V N 4.339 124.247 119.914 -0.011 0.000 2.295 45 V HA -0.500 3.620 4.120 -0.000 0.000 0.261 45 V C 2.175 178.263 176.094 -0.009 0.000 1.097 45 V CA 2.697 64.991 62.300 -0.010 0.000 1.100 45 V CB -0.614 31.195 31.823 -0.024 0.000 0.737 45 V HN 0.845 nan 8.190 nan 0.000 0.458 46 K N 0.016 120.407 120.400 -0.015 0.000 2.360 46 K HA -0.194 4.126 4.320 -0.000 0.000 0.201 46 K C 0.794 177.391 176.600 -0.006 0.000 1.046 46 K CA 2.055 58.335 56.287 -0.012 0.000 0.940 46 K CB -0.269 32.222 32.500 -0.015 0.000 0.748 46 K HN 0.514 nan 8.250 nan 0.000 0.465 47 D N 1.054 121.452 120.400 -0.004 0.000 2.525 47 D HA 0.175 4.815 4.640 -0.000 0.000 0.229 47 D C -0.121 176.180 176.300 0.002 0.000 1.202 47 D CA -0.052 53.947 54.000 -0.001 0.000 0.828 47 D CB 0.250 41.050 40.800 -0.001 0.000 1.008 47 D HN 0.195 nan 8.370 nan 0.000 0.493 48 L N 0.431 121.656 121.223 0.003 0.000 2.379 48 L HA 0.252 4.592 4.340 -0.000 0.000 0.269 48 L C 0.863 177.737 176.870 0.006 0.000 1.084 48 L CA -0.255 54.589 54.840 0.007 0.000 0.802 48 L CB 1.361 43.426 42.059 0.010 0.000 1.175 48 L HN -0.206 nan 8.230 nan 0.000 0.448 49 T N 0.223 114.781 114.554 0.007 0.000 2.910 49 T HA 0.010 4.360 4.350 -0.000 0.000 0.293 49 T C 0.912 175.616 174.700 0.007 0.000 1.015 49 T CA -0.324 61.779 62.100 0.005 0.000 1.094 49 T CB 1.468 70.339 68.868 0.005 0.000 0.968 49 T HN 0.588 nan 8.240 nan 0.000 0.521 50 E N 1.621 121.825 120.200 0.005 0.000 2.268 50 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 50 E C 2.038 178.642 176.600 0.007 0.000 0.995 50 E CA 1.209 57.613 56.400 0.006 0.000 0.836 50 E CB -0.261 29.442 29.700 0.005 0.000 0.763 50 E HN 0.705 nan 8.360 nan 0.000 0.491 51 A N 0.446 123.269 122.820 0.005 0.000 1.897 51 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 51 A C 1.976 179.564 177.584 0.007 0.000 1.181 51 A CA 1.417 53.456 52.037 0.004 0.000 0.620 51 A CB -0.379 18.622 19.000 0.001 0.000 0.821 51 A HN 0.295 nan 8.150 nan 0.000 0.443 52 E N -0.200 120.006 120.200 0.009 0.000 2.028 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 52 E C 1.973 178.586 176.600 0.022 0.000 0.988 52 E CA 1.279 57.687 56.400 0.014 0.000 0.799 52 E CB -0.368 29.340 29.700 0.014 0.000 0.755 52 E HN 0.318 nan 8.360 nan 0.000 0.447 53 V N 1.360 121.286 119.914 0.021 0.000 2.317 53 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 53 V C 2.345 178.457 176.094 0.029 0.000 1.065 53 V CA 1.547 63.863 62.300 0.026 0.000 1.049 53 V CB -0.543 31.292 31.823 0.020 0.000 0.651 53 V HN 0.134 nan 8.190 nan 0.000 0.450 54 V N -0.398 119.529 119.914 0.021 0.000 2.270 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 54 V C 2.544 178.653 176.094 0.025 0.000 1.043 54 V CA 2.356 64.668 62.300 0.020 0.000 1.014 54 V CB -0.760 31.070 31.823 0.012 0.000 0.645 54 V HN 0.460 nan 8.190 nan 0.000 0.447 55 R N -0.468 120.043 120.500 0.019 0.000 2.127 55 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 55 R C 2.308 178.635 176.300 0.045 0.000 1.134 55 R CA 1.532 57.641 56.100 0.015 0.000 0.975 55 R CB -0.231 30.069 30.300 -0.001 0.000 0.865 55 R HN 0.479 nan 8.270 nan 0.000 0.447 56 L N 0.126 121.384 121.223 0.059 0.000 2.023 56 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 56 L C 2.780 179.709 176.870 0.099 0.000 1.073 56 L CA 1.230 56.128 54.840 0.097 0.000 0.745 56 L CB -0.334 41.774 42.059 0.081 0.000 0.900 56 L HN 0.208 nan 8.230 nan 0.000 0.435 57 R N -0.044 120.496 120.500 0.067 0.000 2.083 57 R HA -0.272 4.068 4.340 -0.000 0.000 0.237 57 R C 2.088 178.419 176.300 0.052 0.000 1.137 57 R CA 2.034 58.167 56.100 0.056 0.000 0.951 57 R CB -0.147 30.178 30.300 0.041 0.000 0.851 57 R HN 0.267 nan 8.270 nan 0.000 0.434 58 E N -0.481 119.750 120.200 0.052 0.000 2.065 58 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 58 E C 1.607 178.252 176.600 0.075 0.000 1.016 58 E CA 1.926 58.354 56.400 0.047 0.000 0.818 58 E CB -0.441 29.279 29.700 0.034 0.000 0.749 58 E HN 0.374 nan 8.360 nan 0.000 0.453 59 Y N 0.483 120.730 120.300 -0.088 0.000 2.062 59 Y HA -0.220 4.330 4.550 -0.000 0.000 0.272 59 Y C 2.250 178.009 175.900 -0.234 0.000 1.117 59 Y CA 1.436 59.434 58.100 -0.170 0.000 1.095 59 Y CB -0.988 37.368 38.460 -0.173 0.000 0.985 59 Y HN -0.085 nan 8.280 nan 0.000 0.479 60 V N 1.246 120.987 119.914 -0.289 0.000 2.233 60 V HA -0.401 3.719 4.120 -0.000 0.000 0.252 60 V C 2.501 178.517 176.094 -0.131 0.000 1.063 60 V CA 2.454 64.579 62.300 -0.290 0.000 1.032 60 V CB -0.874 30.982 31.823 0.055 0.000 0.645 60 V HN 0.439 nan 8.190 nan 0.000 0.446 61 E N 0.588 120.768 120.200 -0.033 0.000 2.086 61 E HA -0.203 4.147 4.350 -0.000 0.000 0.205 61 E C 0.941 177.525 176.600 -0.027 0.000 1.027 61 E CA 1.453 57.854 56.400 0.002 0.000 0.830 61 E CB -0.430 29.279 29.700 0.014 0.000 0.751 61 E HN 0.745 nan 8.360 nan 0.000 0.456 62 N N -0.471 118.189 118.700 -0.067 0.000 2.621 62 N HA 0.125 4.865 4.740 -0.000 0.000 0.237 62 N C 0.060 175.466 175.510 -0.173 0.000 0.997 62 N CA 0.098 53.105 53.050 -0.071 0.000 0.918 62 N CB 1.575 40.046 38.487 -0.026 0.000 1.122 62 N HN -0.025 nan 8.380 nan 0.000 0.510 63 T N 0.504 114.910 114.554 -0.248 0.000 4.309 63 T HA -0.006 4.344 4.350 -0.000 0.000 0.282 63 T C -1.659 172.769 174.700 -0.453 0.000 0.995 63 T CA -0.065 61.747 62.100 -0.480 0.000 0.710 63 T CB -0.259 68.001 68.868 -1.014 0.000 1.030 63 T HN 0.467 nan 8.240 nan 0.000 0.796 64 W N 1.900 123.138 121.300 -0.103 0.000 3.118 64 W HA 0.634 5.294 4.660 -0.000 0.000 0.328 64 W C -0.639 175.854 176.519 -0.044 0.000 1.239 64 W CA -1.111 56.186 57.345 -0.080 0.000 1.176 64 W CB 1.441 30.832 29.460 -0.115 0.000 1.433 64 W HN 0.086 nan 8.180 nan 0.000 0.562 65 K N 1.965 122.499 120.400 0.223 0.000 2.211 65 K HA 0.693 5.013 4.320 -0.000 0.000 0.275 65 K C -0.623 176.054 176.600 0.129 0.000 1.024 65 K CA -0.013 56.355 56.287 0.134 0.000 0.887 65 K CB 0.644 33.200 32.500 0.094 0.000 1.084 65 K HN 0.457 nan 8.250 nan 0.000 0.463 66 L N 1.833 123.139 121.223 0.138 0.000 2.170 66 L HA 0.411 4.751 4.340 -0.000 0.000 0.247 66 L C 0.645 177.642 176.870 0.211 0.000 1.078 66 L CA -1.268 53.674 54.840 0.170 0.000 0.936 66 L CB 0.694 42.845 42.059 0.153 0.000 1.528 66 L HN 0.709 nan 8.230 nan 0.000 0.455 67 E N 0.636 121.004 120.200 0.279 0.000 3.728 67 E HA -0.336 4.014 4.350 -0.000 0.000 0.340 67 E C 1.327 177.912 176.600 -0.024 0.000 1.587 67 E CA 1.599 58.063 56.400 0.106 0.000 2.145 67 E CB -1.053 28.679 29.700 0.052 0.000 1.871 67 E HN 1.010 nan 8.360 nan 0.000 0.415 68 G N 1.041 109.797 108.800 -0.073 0.000 2.656 68 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.223 68 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.223 68 G C 1.344 176.230 174.900 -0.023 0.000 1.130 68 G CA 1.672 46.727 45.100 -0.074 0.000 0.758 68 G HN 0.374 nan 8.290 nan 0.000 0.608 69 E N 0.089 120.303 120.200 0.024 0.000 2.033 69 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 69 E C 2.711 179.351 176.600 0.067 0.000 1.011 69 E CA 0.741 57.168 56.400 0.045 0.000 0.815 69 E CB -0.502 29.236 29.700 0.062 0.000 0.755 69 E HN 0.467 nan 8.360 nan 0.000 0.451 70 L N 0.512 121.814 121.223 0.132 0.000 1.970 70 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 70 L C 2.760 179.723 176.870 0.155 0.000 1.071 70 L CA 1.493 56.442 54.840 0.182 0.000 0.751 70 L CB -0.295 41.972 42.059 0.347 0.000 0.889 70 L HN 0.127 nan 8.230 nan 0.000 0.432 71 R N -0.426 120.147 120.500 0.121 0.000 2.119 71 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 71 R C 2.231 178.532 176.300 0.002 0.000 1.146 71 R CA 1.505 57.613 56.100 0.014 0.000 0.962 71 R CB -0.633 29.569 30.300 -0.163 0.000 0.863 71 R HN 0.438 nan 8.270 nan 0.000 0.442 72 A N 0.890 123.709 122.820 -0.002 0.000 1.972 72 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 72 A C 2.051 179.637 177.584 0.003 0.000 1.169 72 A CA 1.448 53.482 52.037 -0.006 0.000 0.635 72 A CB -0.326 18.672 19.000 -0.004 0.000 0.810 72 A HN 0.439 nan 8.150 nan 0.000 0.446 73 E N -0.236 119.976 120.200 0.020 0.000 2.021 73 E HA -0.094 4.256 4.350 -0.000 0.000 0.189 73 E C 1.958 178.563 176.600 0.008 0.000 0.980 73 E CA 1.246 57.657 56.400 0.017 0.000 0.803 73 E CB -0.105 29.613 29.700 0.030 0.000 0.766 73 E HN 0.288 nan 8.360 nan 0.000 0.449 74 V N 1.847 121.774 119.914 0.022 0.000 2.231 74 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 74 V C 2.571 178.649 176.094 -0.026 0.000 1.054 74 V CA 2.147 64.451 62.300 0.007 0.000 1.015 74 V CB -1.143 30.704 31.823 0.040 0.000 0.638 74 V HN 0.474 nan 8.190 nan 0.000 0.444 75 A N -0.060 122.746 122.820 -0.023 0.000 1.958 75 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 75 A C 2.391 179.944 177.584 -0.052 0.000 1.178 75 A CA 2.646 54.656 52.037 -0.045 0.000 0.642 75 A CB -0.858 18.121 19.000 -0.035 0.000 0.816 75 A HN 0.677 nan 8.150 nan 0.000 0.453 76 A N -0.112 122.688 122.820 -0.034 0.000 1.898 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 76 A C 1.996 179.557 177.584 -0.038 0.000 1.181 76 A CA 1.558 53.577 52.037 -0.030 0.000 0.620 76 A CB -0.553 18.438 19.000 -0.015 0.000 0.819 76 A HN 0.582 nan 8.150 nan 0.000 0.442 77 N N 0.294 118.970 118.700 -0.040 0.000 2.058 77 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 77 N C 1.773 177.236 175.510 -0.078 0.000 1.037 77 N CA 1.649 54.674 53.050 -0.042 0.000 0.848 77 N CB -0.449 38.020 38.487 -0.029 0.000 1.021 77 N HN 0.530 nan 8.380 nan 0.000 0.422 78 I N 1.286 121.770 120.570 -0.143 0.000 2.194 78 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 78 I C 2.437 178.447 176.117 -0.178 0.000 1.093 78 I CA 1.162 62.294 61.300 -0.280 0.000 1.355 78 I CB -0.218 37.511 38.000 -0.450 0.000 1.046 78 I HN 0.092 nan 8.210 nan 0.000 0.413 79 K N 1.479 121.809 120.400 -0.116 0.000 2.063 79 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 79 K C 2.207 178.780 176.600 -0.046 0.000 1.048 79 K CA 1.631 57.876 56.287 -0.070 0.000 0.928 79 K CB -0.344 32.126 32.500 -0.050 0.000 0.713 79 K HN 0.114 nan 8.250 nan 0.000 0.442 80 R N 0.130 120.606 120.500 -0.039 0.000 2.073 80 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 80 R C 2.298 178.592 176.300 -0.010 0.000 1.134 80 R CA 1.709 57.798 56.100 -0.019 0.000 0.952 80 R CB -0.404 29.888 30.300 -0.013 0.000 0.850 80 R HN 0.250 nan 8.270 nan 0.000 0.433 81 L N 0.250 121.464 121.223 -0.014 0.000 2.013 81 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 81 L C 2.716 179.596 176.870 0.017 0.000 1.073 81 L CA 1.719 56.567 54.840 0.012 0.000 0.753 81 L CB -0.419 41.658 42.059 0.031 0.000 0.890 81 L HN 0.356 nan 8.230 nan 0.000 0.432 82 M N -0.708 118.892 119.600 -0.000 0.000 2.099 82 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 82 M C 1.762 178.066 176.300 0.007 0.000 1.067 82 M CA 1.601 56.905 55.300 0.006 0.000 1.124 82 M CB -0.585 32.011 32.600 -0.007 0.000 1.353 82 M HN 0.158 nan 8.290 nan 0.000 0.410 83 D N 0.872 121.272 120.400 -0.001 0.000 2.265 83 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 83 D C 1.386 177.691 176.300 0.009 0.000 0.977 83 D CA 0.990 54.991 54.000 0.002 0.000 0.871 83 D CB -0.294 40.505 40.800 -0.002 0.000 0.925 83 D HN 0.569 nan 8.370 nan 0.000 0.485 84 I N -4.026 116.552 120.570 0.013 0.000 3.874 84 I HA 0.395 4.565 4.170 -0.000 0.000 0.331 84 I C 1.122 177.256 176.117 0.027 0.000 1.489 84 I CA -0.106 61.205 61.300 0.019 0.000 1.187 84 I CB -0.042 37.970 38.000 0.019 0.000 1.150 84 I HN -0.058 nan 8.210 nan 0.000 0.412 85 G N 1.429 110.246 108.800 0.028 0.000 2.244 85 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.274 85 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.274 85 G C 0.529 175.463 174.900 0.058 0.000 1.002 85 G CA 0.375 45.498 45.100 0.038 0.000 0.740 85 G HN 0.712 nan 8.290 nan 0.000 0.516 86 C N -0.525 118.810 119.300 0.058 0.000 2.657 86 C HA 0.360 4.820 4.460 -0.000 0.000 0.420 86 C C 2.031 177.087 174.990 0.110 0.000 1.323 86 C CA 0.207 59.275 59.018 0.084 0.000 1.894 86 C CB -0.267 27.515 27.740 0.070 0.000 2.681 86 C HN 0.548 nan 8.230 nan 0.000 0.613 87 Y N 3.748 124.060 120.300 0.019 0.000 2.145 87 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 87 Y C 2.624 178.534 175.900 0.017 0.000 1.145 87 Y CA 2.451 60.559 58.100 0.013 0.000 1.148 87 Y CB -0.491 37.973 38.460 0.005 0.000 0.981 87 Y HN 0.817 nan 8.280 nan 0.000 0.507 88 R N 0.002 120.500 120.500 -0.004 0.000 2.211 88 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 88 R C 2.229 178.507 176.300 -0.037 0.000 1.144 88 R CA 1.286 57.339 56.100 -0.078 0.000 0.992 88 R CB -0.740 29.593 30.300 0.056 0.000 0.869 88 R HN 0.580 nan 8.270 nan 0.000 0.462 89 G N 0.705 109.514 108.800 0.015 0.000 2.395 89 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 89 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 89 G C 1.459 176.365 174.900 0.010 0.000 1.177 89 G CA 0.261 45.401 45.100 0.067 0.000 0.794 89 G HN 0.207 nan 8.290 nan 0.000 0.532 90 L N 0.274 121.455 121.223 -0.070 0.000 2.079 90 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 90 L C 3.168 179.948 176.870 -0.149 0.000 1.081 90 L CA 0.865 55.651 54.840 -0.091 0.000 0.752 90 L CB -0.501 41.505 42.059 -0.088 0.000 0.896 90 L HN 0.082 nan 8.230 nan 0.000 0.433 91 R N -0.481 119.846 120.500 -0.288 0.000 2.083 91 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 91 R C 2.178 178.359 176.300 -0.198 0.000 1.137 91 R CA 1.358 57.276 56.100 -0.303 0.000 0.951 91 R CB -1.273 28.773 30.300 -0.423 0.000 0.851 91 R HN 0.485 nan 8.270 nan 0.000 0.434 92 H N 0.220 119.224 119.070 -0.111 0.000 2.421 92 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 92 H C 2.187 177.481 175.328 -0.057 0.000 1.087 92 H CA 1.295 57.301 56.048 -0.069 0.000 1.330 92 H CB 0.027 29.756 29.762 -0.055 0.000 1.388 92 H HN -0.006 nan 8.280 nan 0.000 0.526 93 R N 1.266 121.800 120.500 0.057 0.000 2.103 93 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 93 R C 1.107 177.409 176.300 0.004 0.000 1.142 93 R CA 1.411 57.524 56.100 0.021 0.000 0.960 93 R CB 0.158 30.457 30.300 -0.001 0.000 0.858 93 R HN 0.241 nan 8.270 nan 0.000 0.439 94 R N -1.084 119.405 120.500 -0.018 0.000 2.881 94 R HA 0.278 4.618 4.340 -0.000 0.000 0.331 94 R C -0.195 176.086 176.300 -0.032 0.000 1.207 94 R CA 0.130 56.218 56.100 -0.021 0.000 1.265 94 R CB -0.604 29.682 30.300 -0.024 0.000 1.351 94 R HN 0.210 nan 8.270 nan 0.000 0.613 95 G N 1.871 110.657 108.800 -0.023 0.000 2.158 95 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 95 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 95 G C -0.341 174.524 174.900 -0.059 0.000 0.811 95 G CA 0.604 45.683 45.100 -0.035 0.000 1.178 95 G HN 0.470 nan 8.290 nan 0.000 0.389 96 L N 1.377 122.542 121.223 -0.098 0.000 2.354 96 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 96 L C -2.030 174.763 176.870 -0.129 0.000 1.008 96 L CA -2.720 52.064 54.840 -0.093 0.000 0.819 96 L CB 2.420 44.427 42.059 -0.087 0.000 1.339 96 L HN -0.050 nan 8.230 nan 0.000 0.420 97 P HA -0.113 nan 4.420 nan 0.000 0.265 97 P C -0.007 177.205 177.300 -0.147 0.000 1.167 97 P CA 0.296 63.337 63.100 -0.099 0.000 0.760 97 P CB 0.425 32.093 31.700 -0.055 0.000 0.783 98 V N 3.354 123.167 119.914 -0.169 0.000 3.276 98 V HA 0.193 4.313 4.120 -0.000 0.000 0.319 98 V C 0.959 176.997 176.094 -0.093 0.000 1.427 98 V CA 0.395 62.571 62.300 -0.207 0.000 1.102 98 V CB -0.497 31.101 31.823 -0.375 0.000 1.020 98 V HN 0.507 nan 8.190 nan 0.000 0.456 99 R N 0.925 121.395 120.500 -0.049 0.000 2.772 99 R HA 0.414 4.754 4.340 -0.000 0.000 0.358 99 R C 1.003 177.309 176.300 0.009 0.000 1.143 99 R CA 0.199 56.293 56.100 -0.011 0.000 1.153 99 R CB 1.032 31.323 30.300 -0.015 0.000 1.329 99 R HN 0.369 nan 8.270 nan 0.000 0.615 100 G N 1.907 110.726 108.800 0.032 0.000 2.338 100 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.296 100 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.296 100 G C -0.236 174.676 174.900 0.020 0.000 1.040 100 G CA 0.285 45.410 45.100 0.041 0.000 1.004 100 G HN 0.387 nan 8.290 nan 0.000 0.509 101 Q N -1.038 118.768 119.800 0.010 0.000 2.266 101 Q HA 0.605 4.946 4.340 -0.000 0.000 0.261 101 Q C 0.696 176.699 176.000 0.005 0.000 0.985 101 Q CA -0.998 54.806 55.803 0.002 0.000 0.873 101 Q CB 1.178 29.910 28.738 -0.010 0.000 1.306 101 Q HN 0.678 nan 8.270 nan 0.000 0.447 102 R N -0.402 120.100 120.500 0.003 0.000 2.590 102 R HA 0.163 4.503 4.340 -0.000 0.000 0.274 102 R C 0.221 176.521 176.300 0.000 0.000 1.061 102 R CA 0.454 56.557 56.100 0.004 0.000 1.081 102 R CB 0.183 30.484 30.300 0.002 0.000 0.984 102 R HN 0.759 nan 8.270 nan 0.000 0.448 103 T N -1.386 113.170 114.554 0.002 0.000 3.043 103 T HA 0.148 4.498 4.350 -0.000 0.000 0.272 103 T C 1.456 176.155 174.700 -0.001 0.000 0.990 103 T CA -0.452 61.647 62.100 -0.002 0.000 0.897 103 T CB 0.016 68.882 68.868 -0.002 0.000 1.111 103 T HN 0.679 nan 8.240 nan 0.000 0.529 104 R N 2.050 122.551 120.500 0.001 0.000 2.081 104 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 104 R C 0.709 177.008 176.300 -0.001 0.000 1.131 104 R CA 1.806 57.906 56.100 0.000 0.000 0.960 104 R CB -0.226 30.074 30.300 0.001 0.000 0.856 104 R HN 0.610 nan 8.270 nan 0.000 0.436 105 T N -2.088 112.465 114.554 -0.002 0.000 2.901 105 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 105 T C -0.490 174.207 174.700 -0.005 0.000 1.084 105 T CA -0.913 61.185 62.100 -0.003 0.000 1.008 105 T CB 1.828 70.694 68.868 -0.003 0.000 1.170 105 T HN 0.359 nan 8.240 nan 0.000 0.509 106 N N 0.468 119.165 118.700 -0.006 0.000 2.126 106 N HA -0.195 4.545 4.740 -0.000 0.000 0.153 106 N C 0.898 176.402 175.510 -0.010 0.000 0.867 106 N CA 1.809 54.854 53.050 -0.008 0.000 0.900 106 N CB -1.691 36.791 38.487 -0.007 0.000 0.957 106 N HN 2.287 nan 8.380 nan 0.000 0.636 107 A N -1.709 121.104 122.820 -0.012 0.000 2.905 107 A HA -0.278 4.042 4.320 -0.000 0.000 0.260 107 A C 1.446 179.020 177.584 -0.016 0.000 1.398 107 A CA 1.892 53.919 52.037 -0.017 0.000 0.840 107 A CB -1.291 17.698 19.000 -0.018 0.000 1.059 107 A HN 0.522 nan 8.150 nan 0.000 0.647 108 R N -0.889 119.604 120.500 -0.013 0.000 2.115 108 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 108 R C 2.280 178.573 176.300 -0.011 0.000 1.100 108 R CA 1.690 57.783 56.100 -0.011 0.000 0.980 108 R CB -0.924 29.371 30.300 -0.009 0.000 0.875 108 R HN 0.810 nan 8.270 nan 0.000 0.445 109 T N 0.355 114.901 114.554 -0.012 0.000 2.821 109 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 109 T C 1.921 176.613 174.700 -0.013 0.000 1.046 109 T CA 1.263 63.356 62.100 -0.012 0.000 1.139 109 T CB 0.059 68.920 68.868 -0.012 0.000 0.871 109 T HN 0.042 nan 8.240 nan 0.000 0.454 110 R N 0.191 120.680 120.500 -0.019 0.000 2.200 110 R HA 0.260 4.600 4.340 -0.000 0.000 0.208 110 R C 2.152 178.439 176.300 -0.021 0.000 1.033 110 R CA 1.109 57.195 56.100 -0.024 0.000 1.000 110 R CB 0.081 30.357 30.300 -0.041 0.000 0.906 110 R HN 0.331 nan 8.270 nan 0.000 0.462 111 K N -1.183 119.207 120.400 -0.018 0.000 2.334 111 K HA 0.278 4.598 4.320 -0.000 0.000 0.195 111 K C 0.677 177.271 176.600 -0.010 0.000 1.045 111 K CA 0.427 56.705 56.287 -0.015 0.000 1.004 111 K CB 0.724 33.215 32.500 -0.015 0.000 0.837 111 K HN 0.288 nan 8.250 nan 0.000 0.510 112 G N 2.288 111.082 108.800 -0.009 0.000 2.553 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 112 G C -2.506 172.390 174.900 -0.006 0.000 1.277 112 G CA -0.563 44.533 45.100 -0.007 0.000 0.910 112 G HN 0.078 nan 8.290 nan 0.000 0.576 113 P HA 0.185 nan 4.420 nan 0.000 0.266 113 P C -0.113 177.184 177.300 -0.005 0.000 1.193 113 P CA 0.090 63.187 63.100 -0.005 0.000 0.770 113 P CB 0.378 32.075 31.700 -0.004 0.000 0.836 114 R N 2.244 122.742 120.500 -0.004 0.000 2.242 114 R HA 0.106 4.446 4.340 -0.000 0.000 0.334 114 R C -0.128 176.170 176.300 -0.004 0.000 1.071 114 R CA -0.303 55.794 56.100 -0.004 0.000 0.922 114 R CB 0.057 30.355 30.300 -0.004 0.000 1.023 114 R HN 0.233 nan 8.270 nan 0.000 0.458 115 K N 3.024 123.422 120.400 -0.004 0.000 2.222 115 K HA 0.134 4.454 4.320 -0.000 0.000 0.243 115 K C -0.527 176.071 176.600 -0.003 0.000 1.160 115 K CA -0.115 56.170 56.287 -0.003 0.000 1.090 115 K CB 1.142 33.641 32.500 -0.003 0.000 1.694 115 K HN 0.498 nan 8.250 nan 0.000 0.361 116 T N 0.845 115.398 114.554 -0.002 0.000 2.937 116 T HA 0.188 4.538 4.350 -0.000 0.000 0.316 116 T C 0.574 175.273 174.700 -0.002 0.000 1.079 116 T CA -0.342 61.757 62.100 -0.002 0.000 1.131 116 T CB 0.418 69.285 68.868 -0.002 0.000 1.000 116 T HN 0.318 nan 8.240 nan 0.000 0.549 117 V N -1.106 118.807 119.914 -0.001 0.000 3.084 117 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 117 V C -0.162 175.931 176.094 -0.001 0.000 1.311 117 V CA -1.538 60.761 62.300 -0.001 0.000 1.062 117 V CB 1.228 33.051 31.823 -0.001 0.000 1.113 117 V HN 1.006 nan 8.190 nan 0.000 0.468 118 A N -0.673 122.147 122.820 -0.001 0.000 2.322 118 A HA 0.915 5.235 4.320 -0.000 0.000 0.269 118 A C 0.367 177.951 177.584 -0.001 0.000 1.094 118 A CA 0.387 52.424 52.037 -0.001 0.000 0.807 118 A CB 0.221 19.221 19.000 -0.000 0.000 1.047 118 A HN 2.217 nan 8.150 nan 0.000 0.487 119 G N -0.035 108.764 108.800 -0.001 0.000 2.687 119 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 119 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 119 G C -1.061 173.839 174.900 -0.000 0.000 1.420 119 G CA -0.754 44.345 45.100 -0.000 0.000 0.796 119 G HN 0.745 nan 8.290 nan 0.000 0.485 120 K N 0.614 121.014 120.400 -0.000 0.000 2.250 120 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 120 K C 0.459 177.059 176.600 -0.000 0.000 1.098 120 K CA -0.304 55.983 56.287 -0.000 0.000 0.916 120 K CB 0.287 32.786 32.500 -0.000 0.000 1.209 120 K HN 0.393 nan 8.250 nan 0.000 0.461 121 K N 2.344 122.743 120.400 -0.000 0.000 2.393 121 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 121 K C 1.330 177.929 176.600 -0.000 0.000 1.026 121 K CA 0.121 56.408 56.287 -0.001 0.000 1.064 121 K CB 0.314 32.813 32.500 -0.001 0.000 0.833 121 K HN 0.259 nan 8.250 nan 0.000 0.521 122 K N 1.761 122.161 120.400 -0.000 0.000 2.209 122 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 122 K C 0.093 176.692 176.600 -0.000 0.000 1.048 122 K CA 0.705 56.991 56.287 -0.000 0.000 0.940 122 K CB 0.067 32.566 32.500 -0.000 0.000 0.729 122 K HN 0.102 nan 8.250 nan 0.000 0.451 123 A N 1.463 124.283 122.820 -0.000 0.000 2.271 123 A HA 0.459 4.779 4.320 -0.000 0.000 0.317 123 A C -2.479 175.105 177.584 -0.001 0.000 1.245 123 A CA -1.730 50.306 52.037 -0.000 0.000 0.857 123 A CB 0.552 19.552 19.000 -0.000 0.000 1.175 123 A HN 0.070 nan 8.150 nan 0.000 0.512 124 P HA 0.014 nan 4.420 nan 0.000 0.248 124 P C 0.448 177.748 177.300 -0.001 0.000 1.254 124 P CA 0.226 63.326 63.100 -0.001 0.000 1.252 124 P CB 0.125 31.825 31.700 -0.001 0.000 1.465 125 R N 1.916 122.416 120.500 -0.001 0.000 2.346 125 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 125 R C 0.475 176.775 176.300 -0.001 0.000 1.015 125 R CA 0.387 56.486 56.100 -0.001 0.000 1.058 125 R CB -0.757 29.542 30.300 -0.001 0.000 0.921 125 R HN 0.249 nan 8.270 nan 0.000 0.475 126 K N 0.000 120.399 120.400 -0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543