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 2w29_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVATE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.005 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 L N 1.330 122.549 121.223 -0.006 0.000 2.868 5 L HA 0.311 4.650 4.340 -0.001 0.000 0.235 5 L C -0.858 176.008 176.870 -0.006 0.000 0.993 5 L CA 0.208 55.044 54.840 -0.007 0.000 1.070 5 L CB 1.002 43.054 42.059 -0.011 0.000 1.371 5 L HN 1.017 nan 8.230 nan 0.000 0.554 6 D N 0.671 121.069 120.400 -0.003 0.000 2.533 6 D HA -0.036 4.604 4.640 -0.001 0.000 0.236 6 D C 0.955 177.253 176.300 -0.003 0.000 1.137 6 D CA 0.656 54.655 54.000 -0.003 0.000 0.867 6 D CB 1.002 41.802 40.800 -0.000 0.000 1.170 6 D HN 0.636 nan 8.370 nan 0.000 0.474 7 D N 2.980 123.377 120.400 -0.004 0.000 2.368 7 D HA -0.117 4.522 4.640 -0.001 0.000 0.250 7 D C 0.998 177.297 176.300 -0.002 0.000 1.142 7 D CA 0.128 54.125 54.000 -0.005 0.000 0.925 7 D CB 0.051 40.847 40.800 -0.006 0.000 0.896 7 D HN 0.401 nan 8.370 nan 0.000 0.525 8 I N 0.646 121.216 120.570 0.000 0.000 2.429 8 I HA -0.112 4.057 4.170 -0.001 0.000 0.247 8 I C 1.559 177.678 176.117 0.004 0.000 1.099 8 I CA 0.620 61.922 61.300 0.003 0.000 1.422 8 I CB -0.798 37.205 38.000 0.004 0.000 1.112 8 I HN 0.034 nan 8.210 nan 0.000 0.430 9 D N 1.064 121.466 120.400 0.004 0.000 2.191 9 D HA -0.229 4.410 4.640 -0.001 0.000 0.195 9 D C 2.322 178.623 176.300 0.001 0.000 1.003 9 D CA 1.329 55.331 54.000 0.004 0.000 0.867 9 D CB -0.139 40.662 40.800 0.002 0.000 0.926 9 D HN 0.230 nan 8.370 nan 0.000 0.450 10 R N -0.105 120.392 120.500 -0.005 0.000 2.073 10 R HA -0.041 4.299 4.340 -0.001 0.000 0.234 10 R C 2.441 178.737 176.300 -0.006 0.000 1.134 10 R CA 0.770 56.863 56.100 -0.012 0.000 0.952 10 R CB -0.110 30.179 30.300 -0.018 0.000 0.850 10 R HN 0.236 nan 8.270 nan 0.000 0.433 11 I N 1.030 121.600 120.570 -0.000 0.000 2.286 11 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 11 I C 2.234 178.357 176.117 0.011 0.000 1.115 11 I CA 1.368 62.671 61.300 0.005 0.000 1.392 11 I CB -0.808 37.196 38.000 0.006 0.000 1.065 11 I HN 0.248 nan 8.210 nan 0.000 0.418 12 L N 0.898 122.130 121.223 0.014 0.000 2.017 12 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 12 L C 2.901 179.788 176.870 0.028 0.000 1.073 12 L CA 1.563 56.417 54.840 0.023 0.000 0.745 12 L CB -0.840 41.234 42.059 0.025 0.000 0.894 12 L HN 0.239 nan 8.230 nan 0.000 0.432 13 V N -2.172 117.751 119.914 0.016 0.000 2.427 13 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 13 V C 2.675 178.777 176.094 0.013 0.000 1.051 13 V CA 1.164 63.471 62.300 0.012 0.000 1.048 13 V CB -0.726 31.094 31.823 -0.005 0.000 0.666 13 V HN 0.366 nan 8.190 nan 0.000 0.456 14 R N 0.228 120.734 120.500 0.008 0.000 2.091 14 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 14 R C 2.300 178.616 176.300 0.027 0.000 1.136 14 R CA 1.687 57.796 56.100 0.014 0.000 0.959 14 R CB -0.774 29.533 30.300 0.012 0.000 0.856 14 R HN 0.555 nan 8.270 nan 0.000 0.437 15 E N 0.876 121.094 120.200 0.029 0.000 2.072 15 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 15 E C 2.199 178.829 176.600 0.050 0.000 0.985 15 E CA 0.726 57.147 56.400 0.035 0.000 0.801 15 E CB -0.134 29.585 29.700 0.031 0.000 0.750 15 E HN 0.299 nan 8.360 nan 0.000 0.452 16 L N -0.016 121.245 121.223 0.064 0.000 2.240 16 L HA -0.013 4.327 4.340 -0.001 0.000 0.211 16 L C 2.324 179.247 176.870 0.088 0.000 1.106 16 L CA 0.724 55.626 54.840 0.102 0.000 0.793 16 L CB -0.341 41.804 42.059 0.144 0.000 0.927 16 L HN 0.042 nan 8.230 nan 0.000 0.446 17 A N 0.133 122.985 122.820 0.052 0.000 1.898 17 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 17 A C 2.451 180.065 177.584 0.050 0.000 1.181 17 A CA 1.512 53.573 52.037 0.041 0.000 0.620 17 A CB -0.448 18.569 19.000 0.029 0.000 0.819 17 A HN 0.366 nan 8.150 nan 0.000 0.442 18 A N -1.654 121.194 122.820 0.048 0.000 2.014 18 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 18 A C 0.705 178.317 177.584 0.047 0.000 1.163 18 A CA 1.446 53.509 52.037 0.044 0.000 0.652 18 A CB 0.020 19.042 19.000 0.036 0.000 0.808 18 A HN 0.368 nan 8.150 nan 0.000 0.449 19 D N -2.235 118.199 120.400 0.057 0.000 2.351 19 D HA 0.325 4.964 4.640 -0.001 0.000 0.235 19 D C 0.801 177.150 176.300 0.082 0.000 1.331 19 D CA 0.355 54.389 54.000 0.058 0.000 0.959 19 D CB 0.416 41.240 40.800 0.040 0.000 1.432 19 D HN -0.003 nan 8.370 nan 0.000 0.544 20 G N 1.800 110.667 108.800 0.112 0.000 2.598 20 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 20 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 20 G C 1.292 176.232 174.900 0.067 0.000 1.131 20 G CA 0.206 45.418 45.100 0.187 0.000 0.785 20 G HN 0.361 nan 8.290 nan 0.000 0.539 21 R N -0.063 120.454 120.500 0.028 0.000 2.290 21 R HA 0.352 4.691 4.340 -0.001 0.000 0.197 21 R C 1.354 177.641 176.300 -0.021 0.000 0.913 21 R CA 0.167 56.256 56.100 -0.018 0.000 1.040 21 R CB 0.184 30.479 30.300 -0.008 0.000 0.992 21 R HN 0.264 nan 8.270 nan 0.000 0.500 22 A N 1.897 124.717 122.820 0.001 0.000 2.608 22 A HA -0.061 4.259 4.320 -0.001 0.000 0.239 22 A C 0.306 177.880 177.584 -0.017 0.000 1.018 22 A CA 0.618 52.656 52.037 0.001 0.000 0.766 22 A CB -0.053 nan 19.000 nan 0.000 0.928 22 A HN 0.282 nan 8.150 nan 0.000 0.512 23 T N 2.411 116.956 114.554 -0.015 0.000 2.909 23 T HA 0.425 4.775 4.350 -0.001 0.000 0.286 23 T C 1.307 175.996 174.700 -0.018 0.000 1.002 23 T CA -0.933 61.153 62.100 -0.024 0.000 1.074 23 T CB 0.846 69.703 68.868 -0.019 0.000 0.984 23 T HN 0.332 nan 8.240 nan 0.000 0.495 24 L N 1.967 123.175 121.223 -0.024 0.000 2.010 24 L HA -0.182 4.157 4.340 -0.001 0.000 0.219 24 L C 2.827 179.692 176.870 -0.007 0.000 1.077 24 L CA 2.009 56.840 54.840 -0.015 0.000 0.773 24 L CB -1.937 40.111 42.059 -0.018 0.000 0.892 24 L HN 1.007 nan 8.230 nan 0.000 0.436 25 S N -0.118 115.577 115.700 -0.009 0.000 2.521 25 S HA -0.361 4.108 4.470 -0.001 0.000 0.246 25 S C 2.079 176.677 174.600 -0.002 0.000 1.059 25 S CA 2.738 60.935 58.200 -0.005 0.000 1.302 25 S CB -0.631 62.565 63.200 -0.007 0.000 1.216 25 S HN 0.516 nan 8.310 nan 0.000 0.421 26 E N 0.931 121.130 120.200 -0.002 0.000 2.333 26 E HA -0.044 4.305 4.350 -0.001 0.000 0.200 26 E C 2.086 178.689 176.600 0.004 0.000 1.010 26 E CA 1.416 57.817 56.400 0.001 0.000 0.841 26 E CB -0.908 28.793 29.700 0.001 0.000 0.757 26 E HN 0.665 nan 8.360 nan 0.000 0.508 27 L N -0.627 120.599 121.223 0.005 0.000 2.023 27 L HA -0.027 4.312 4.340 -0.001 0.000 0.205 27 L C 3.179 180.053 176.870 0.008 0.000 1.073 27 L CA 1.080 55.925 54.840 0.009 0.000 0.745 27 L CB -0.548 41.519 42.059 0.013 0.000 0.900 27 L HN 0.457 nan 8.230 nan 0.000 0.435 28 A N 0.196 123.019 122.820 0.006 0.000 2.042 28 A HA -0.253 4.066 4.320 -0.001 0.000 0.222 28 A C 2.261 179.847 177.584 0.005 0.000 1.167 28 A CA 2.358 54.398 52.037 0.005 0.000 0.649 28 A CB -0.985 18.017 19.000 0.003 0.000 0.809 28 A HN 0.609 nan 8.150 nan 0.000 0.457 29 T N -1.612 112.945 114.554 0.004 0.000 2.523 29 T HA -0.070 4.279 4.350 -0.001 0.000 0.253 29 T C 2.247 176.950 174.700 0.005 0.000 1.139 29 T CA 2.440 64.543 62.100 0.004 0.000 1.230 29 T CB -1.104 67.766 68.868 0.004 0.000 0.871 29 T HN 0.695 nan 8.240 nan 0.000 0.396 30 R N 1.689 122.193 120.500 0.006 0.000 2.208 30 R HA -0.069 4.270 4.340 -0.001 0.000 0.262 30 R C 2.738 179.043 176.300 0.008 0.000 1.166 30 R CA 2.676 58.781 56.100 0.007 0.000 0.987 30 R CB -1.901 28.404 30.300 0.009 0.000 0.887 30 R HN 0.861 nan 8.270 nan 0.000 0.459 31 A N -1.557 121.268 122.820 0.008 0.000 1.970 31 A HA 0.429 4.748 4.320 -0.001 0.000 0.216 31 A C 2.180 179.768 177.584 0.006 0.000 1.170 31 A CA 1.398 53.440 52.037 0.008 0.000 0.645 31 A CB -0.438 18.568 19.000 0.009 0.000 0.816 31 A HN 2.062 nan 8.150 nan 0.000 0.447 32 G N -1.053 107.751 108.800 0.005 0.000 2.341 32 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.278 32 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.278 32 G C -0.255 174.648 174.900 0.004 0.000 1.111 32 G CA 0.523 45.625 45.100 0.004 0.000 0.982 32 G HN 0.540 nan 8.290 nan 0.000 0.502 33 L N -1.001 120.224 121.223 0.004 0.000 2.461 33 L HA 0.804 5.143 4.340 -0.001 0.000 0.242 33 L C 0.657 177.530 176.870 0.004 0.000 1.143 33 L CA -0.536 54.306 54.840 0.004 0.000 0.984 33 L CB 1.794 43.856 42.059 0.005 0.000 1.573 33 L HN 0.563 nan 8.230 nan 0.000 0.404 34 S N -0.778 114.924 115.700 0.003 0.000 2.525 34 S HA 0.278 4.747 4.470 -0.001 0.000 0.290 34 S C 0.942 175.543 174.600 0.002 0.000 1.152 34 S CA -0.257 57.944 58.200 0.003 0.000 1.072 34 S CB 1.610 64.811 63.200 0.002 0.000 1.027 34 S HN 0.550 nan 8.310 nan 0.000 0.500 35 V N 0.956 120.871 119.914 0.001 0.000 2.613 35 V HA -0.157 3.962 4.120 -0.001 0.000 0.259 35 V C 1.988 178.082 176.094 0.000 0.000 1.099 35 V CA 2.248 64.548 62.300 -0.000 0.000 1.115 35 V CB -1.733 30.089 31.823 -0.002 0.000 0.686 35 V HN 0.817 nan 8.190 nan 0.000 0.481 36 S N -0.033 115.668 115.700 0.001 0.000 2.371 36 S HA 0.260 4.730 4.470 -0.001 0.000 0.219 36 S C 2.215 176.817 174.600 0.004 0.000 1.040 36 S CA 0.990 59.191 58.200 0.002 0.000 0.958 36 S CB -0.208 62.993 63.200 0.002 0.000 0.860 36 S HN 0.854 nan 8.310 nan 0.000 0.487 37 A N 1.057 123.880 122.820 0.004 0.000 1.877 37 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 37 A C 2.253 179.842 177.584 0.008 0.000 1.186 37 A CA 1.698 53.738 52.037 0.006 0.000 0.620 37 A CB -1.189 17.814 19.000 0.005 0.000 0.822 37 A HN 0.356 nan 8.150 nan 0.000 0.443 38 V N 0.071 119.989 119.914 0.008 0.000 2.324 38 V HA -0.335 3.784 4.120 -0.001 0.000 0.250 38 V C 2.724 178.826 176.094 0.013 0.000 1.060 38 V CA 2.461 64.768 62.300 0.011 0.000 1.042 38 V CB -0.643 31.186 31.823 0.009 0.000 0.650 38 V HN 0.738 nan 8.190 nan 0.000 0.450 39 Q N -0.697 119.109 119.800 0.009 0.000 2.291 39 Q HA -0.145 4.194 4.340 -0.001 0.000 0.205 39 Q C 2.276 178.284 176.000 0.014 0.000 0.970 39 Q CA 1.677 57.486 55.803 0.009 0.000 0.876 39 Q CB 0.085 28.825 28.738 0.004 0.000 0.935 39 Q HN 0.819 nan 8.270 nan 0.000 0.455 40 S N 0.433 116.140 115.700 0.013 0.000 2.341 40 S HA -0.027 4.443 4.470 -0.001 0.000 0.216 40 S C 1.715 176.326 174.600 0.018 0.000 1.034 40 S CA 0.223 58.431 58.200 0.014 0.000 0.964 40 S CB -0.283 62.923 63.200 0.010 0.000 0.882 40 S HN 0.332 nan 8.310 nan 0.000 0.469 41 R N 1.408 121.919 120.500 0.017 0.000 2.133 41 R HA -0.115 4.224 4.340 -0.001 0.000 0.245 41 R C 2.310 178.625 176.300 0.026 0.000 1.137 41 R CA 1.445 57.556 56.100 0.018 0.000 0.947 41 R CB -1.733 28.577 30.300 0.017 0.000 0.865 41 R HN 0.367 nan 8.270 nan 0.000 0.437 42 V N 1.326 121.261 119.914 0.035 0.000 2.282 42 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 42 V C 3.084 179.212 176.094 0.058 0.000 1.057 42 V CA 2.851 65.184 62.300 0.055 0.000 1.032 42 V CB -0.962 30.899 31.823 0.064 0.000 0.645 42 V HN 0.539 nan 8.190 nan 0.000 0.447 43 R N -0.354 120.172 120.500 0.043 0.000 2.148 43 R HA -0.052 4.287 4.340 -0.001 0.000 0.227 43 R C 2.272 178.590 176.300 0.031 0.000 1.103 43 R CA 1.590 57.714 56.100 0.040 0.000 0.983 43 R CB -0.926 29.391 30.300 0.029 0.000 0.874 43 R HN 0.560 nan 8.270 nan 0.000 0.451 44 R N -0.212 120.303 120.500 0.025 0.000 2.093 44 R HA 0.166 4.505 4.340 -0.001 0.000 0.224 44 R C 2.302 178.613 176.300 0.017 0.000 1.101 44 R CA 1.052 57.162 56.100 0.018 0.000 0.979 44 R CB -0.275 30.033 30.300 0.014 0.000 0.877 44 R HN 0.448 nan 8.270 nan 0.000 0.441 45 L N 0.519 121.755 121.223 0.021 0.000 2.141 45 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 45 L C 1.859 178.737 176.870 0.013 0.000 1.094 45 L CA 1.395 56.245 54.840 0.016 0.000 0.763 45 L CB -0.201 41.871 42.059 0.022 0.000 0.908 45 L HN 0.242 nan 8.230 nan 0.000 0.437 46 E N -1.220 118.997 120.200 0.028 0.000 2.230 46 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 46 E C 2.180 178.790 176.600 0.016 0.000 0.987 46 E CA 0.933 57.349 56.400 0.025 0.000 0.841 46 E CB 0.115 29.853 29.700 0.063 0.000 0.783 46 E HN 0.296 nan 8.360 nan 0.000 0.481 47 S N 0.754 116.465 115.700 0.017 0.000 2.327 47 S HA -0.031 4.438 4.470 -0.001 0.000 0.213 47 S C 1.453 176.057 174.600 0.007 0.000 1.032 47 S CA 0.712 58.920 58.200 0.013 0.000 0.960 47 S CB -0.265 62.944 63.200 0.014 0.000 0.900 47 S HN 0.252 nan 8.310 nan 0.000 0.469 48 R N 0.865 121.368 120.500 0.006 0.000 2.566 48 R HA 0.282 4.621 4.340 -0.001 0.000 0.273 48 R C 1.025 177.324 176.300 -0.002 0.000 0.981 48 R CA 0.517 56.618 56.100 0.002 0.000 1.091 48 R CB -1.519 28.782 30.300 0.002 0.000 0.924 48 R HN 0.633 nan 8.270 nan 0.000 0.411 49 G N 1.519 110.317 108.800 -0.004 0.000 3.324 49 G HA2 0.233 4.192 3.960 -0.001 0.000 0.232 49 G HA3 0.233 4.192 3.960 -0.001 0.000 0.232 49 G C 0.940 175.829 174.900 -0.017 0.000 1.213 49 G CA 0.465 45.559 45.100 -0.010 0.000 1.637 49 G HN 0.597 nan 8.290 nan 0.000 0.572 50 V N -0.074 119.829 119.914 -0.019 0.000 2.331 50 V HA 0.003 4.123 4.120 -0.001 0.000 0.242 50 V C 1.465 177.530 176.094 -0.048 0.000 1.034 50 V CA 1.268 63.553 62.300 -0.025 0.000 1.027 50 V CB 0.005 31.819 31.823 -0.016 0.000 0.667 50 V HN 0.362 nan 8.190 nan 0.000 0.457 51 V N 0.120 119.995 119.914 -0.064 0.000 2.472 51 V HA 0.404 4.523 4.120 -0.001 0.000 0.290 51 V C 0.309 176.312 176.094 -0.152 0.000 1.037 51 V CA -0.194 62.024 62.300 -0.138 0.000 0.908 51 V CB 1.596 33.310 31.823 -0.182 0.000 0.985 51 V HN 0.511 nan 8.190 nan 0.000 0.454 52 Q N 4.545 124.237 119.800 -0.181 0.000 2.246 52 Q HA 0.533 4.873 4.340 -0.001 0.000 0.222 52 Q C 0.712 176.626 176.000 -0.143 0.000 0.851 52 Q CA 0.454 56.183 55.803 -0.122 0.000 0.945 52 Q CB 1.527 30.217 28.738 -0.080 0.000 1.122 52 Q HN 1.148 nan 8.270 nan 0.000 0.508 53 G N 0.202 108.827 108.800 -0.292 0.000 2.340 53 G HA2 0.353 4.312 3.960 -0.001 0.000 0.298 53 G HA3 0.353 4.312 3.960 -0.001 0.000 0.298 53 G C -2.209 172.415 174.900 -0.460 0.000 1.498 53 G CA -0.832 44.146 45.100 -0.204 0.000 0.847 53 G HN 0.038 nan 8.290 nan 0.000 0.594 54 Y N -0.193 120.114 120.300 0.012 0.000 2.442 54 Y HA 0.790 5.340 4.550 0.000 0.000 0.344 54 Y C 0.611 176.519 175.900 0.013 0.000 0.976 54 Y CA 0.137 58.245 58.100 0.013 0.000 1.040 54 Y CB 2.494 40.960 38.460 0.011 0.000 1.228 54 Y HN 1.170 nan 8.280 nan 0.000 0.451 55 S N 1.211 116.998 115.700 0.144 0.000 2.540 55 S HA 0.861 5.330 4.470 -0.001 0.000 0.275 55 S C -0.922 173.728 174.600 0.083 0.000 1.123 55 S CA -0.738 57.515 58.200 0.089 0.000 0.907 55 S CB 1.046 64.275 63.200 0.049 0.000 1.081 55 S HN 0.867 nan 8.310 nan 0.000 0.476 56 A N 1.537 124.396 122.820 0.064 0.000 2.327 56 A HA 0.728 5.047 4.320 -0.001 0.000 0.283 56 A C 0.075 177.686 177.584 0.045 0.000 1.127 56 A CA -0.503 51.565 52.037 0.052 0.000 0.810 56 A CB 0.219 19.243 19.000 0.040 0.000 1.066 56 A HN 0.732 nan 8.150 nan 0.000 0.492 57 R N 1.859 122.385 120.500 0.043 0.000 2.220 57 R HA 0.298 4.637 4.340 -0.001 0.000 0.340 57 R C -0.586 175.734 176.300 0.034 0.000 1.076 57 R CA -0.179 55.945 56.100 0.041 0.000 0.920 57 R CB 0.362 30.689 30.300 0.046 0.000 1.062 57 R HN 0.543 nan 8.270 nan 0.000 0.469 58 I N 2.694 123.283 120.570 0.032 0.000 2.371 58 I HA 0.040 4.209 4.170 -0.001 0.000 0.290 58 I C 0.456 176.588 176.117 0.025 0.000 1.028 58 I CA -0.773 60.542 61.300 0.025 0.000 1.345 58 I CB 0.741 38.756 38.000 0.024 0.000 1.407 58 I HN 0.517 nan 8.210 nan 0.000 0.501 59 N N 9.205 127.914 118.700 0.015 0.000 2.438 59 N HA 0.087 4.826 4.740 -0.001 0.000 0.267 59 N C -1.842 173.674 175.510 0.011 0.000 1.222 59 N CA -1.059 51.997 53.050 0.010 0.000 0.930 59 N CB 0.923 39.410 38.487 -0.001 0.000 1.083 59 N HN 0.277 nan 8.380 nan 0.000 0.476 60 P HA -0.102 nan 4.420 nan 0.000 0.219 60 P C 0.498 177.817 177.300 0.031 0.000 1.150 60 P CA 1.102 64.250 63.100 0.081 0.000 0.814 60 P CB 0.226 31.994 31.700 0.115 0.000 0.787 61 E N 0.174 120.378 120.200 0.007 0.000 2.106 61 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 61 E C 2.042 178.617 176.600 -0.041 0.000 0.984 61 E CA 1.283 57.675 56.400 -0.014 0.000 0.806 61 E CB -0.823 28.865 29.700 -0.019 0.000 0.750 61 E HN 0.188 nan 8.360 nan 0.000 0.458 62 A N 1.587 124.383 122.820 -0.040 0.000 2.019 62 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 62 A C 2.270 179.809 177.584 -0.075 0.000 1.164 62 A CA 1.070 53.078 52.037 -0.047 0.000 0.644 62 A CB -0.290 18.690 19.000 -0.033 0.000 0.805 62 A HN 0.144 nan 8.150 nan 0.000 0.449 63 V N -1.547 118.296 119.914 -0.118 0.000 3.514 63 V HA 0.431 4.550 4.120 -0.001 0.000 0.301 63 V C 1.537 177.457 176.094 -0.290 0.000 1.346 63 V CA 0.563 62.749 62.300 -0.191 0.000 1.156 63 V CB -0.943 30.738 31.823 -0.237 0.000 1.029 63 V HN 1.026 nan 8.190 nan 0.000 0.428 64 G N 0.431 109.109 108.800 -0.204 0.000 2.176 64 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.232 64 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.232 64 G C 0.010 174.842 174.900 -0.114 0.000 0.986 64 G CA -0.152 44.851 45.100 -0.162 0.000 0.643 64 G HN 0.578 nan 8.290 nan 0.000 0.522 65 H N 0.828 119.882 119.070 -0.027 0.000 2.908 65 H HA 0.455 5.010 4.556 -0.001 0.000 0.269 65 H C 1.671 176.977 175.328 -0.038 0.000 1.303 65 H CA -0.381 55.647 56.048 -0.034 0.000 1.341 65 H CB 0.208 29.947 29.762 -0.038 0.000 1.519 65 H HN 0.279 nan 8.280 nan 0.000 0.505 66 L N 1.830 123.099 121.223 0.076 0.000 2.375 66 L HA 0.138 4.477 4.340 -0.001 0.000 0.215 66 L C 0.596 177.470 176.870 0.008 0.000 1.108 66 L CA 0.706 55.561 54.840 0.025 0.000 0.830 66 L CB 0.411 42.474 42.059 0.008 0.000 0.959 66 L HN 0.267 nan 8.230 nan 0.000 0.457 67 L N -0.315 120.911 121.223 0.005 0.000 2.356 67 L HA 0.392 4.731 4.340 -0.001 0.000 0.277 67 L C -0.549 176.286 176.870 -0.058 0.000 0.996 67 L CA -0.145 54.679 54.840 -0.026 0.000 0.822 67 L CB 2.205 44.250 42.059 -0.023 0.000 1.256 67 L HN -0.047 nan 8.230 nan 0.000 0.413 68 S N 1.967 117.615 115.700 -0.087 0.000 2.638 68 S HA 0.902 5.371 4.470 -0.001 0.000 0.298 68 S C -0.498 174.002 174.600 -0.168 0.000 1.111 68 S CA -0.571 57.540 58.200 -0.149 0.000 1.027 68 S CB 2.150 65.245 63.200 -0.174 0.000 1.064 68 S HN 0.698 nan 8.310 nan 0.000 0.525 69 A N 1.283 123.968 122.820 -0.226 0.000 2.574 69 A HA 0.757 5.076 4.320 -0.001 0.000 0.297 69 A C -1.578 175.837 177.584 -0.281 0.000 1.062 69 A CA -0.719 51.213 52.037 -0.176 0.000 0.686 69 A CB 0.672 19.631 19.000 -0.069 0.000 1.285 69 A HN 0.619 nan 8.150 nan 0.000 0.403 70 F N 0.874 120.832 119.950 0.013 0.000 2.394 70 F HA 0.531 5.057 4.527 -0.001 0.000 0.340 70 F C 0.290 176.104 175.800 0.024 0.000 1.105 70 F CA -0.211 57.805 58.000 0.027 0.000 1.124 70 F CB 1.904 40.918 39.000 0.024 0.000 1.145 70 F HN 0.243 nan 8.300 nan 0.000 0.505 71 V N 3.361 123.402 119.914 0.212 0.000 2.407 71 V HA 0.637 4.757 4.120 -0.001 0.000 0.291 71 V C -0.208 175.972 176.094 0.143 0.000 1.018 71 V CA -0.892 61.487 62.300 0.132 0.000 0.842 71 V CB 1.323 33.188 31.823 0.070 0.000 0.996 71 V HN 0.878 nan 8.190 nan 0.000 0.426 72 A N 6.833 129.724 122.820 0.118 0.000 2.301 72 A HA 0.947 5.266 4.320 -0.001 0.000 0.312 72 A C -0.429 177.214 177.584 0.099 0.000 1.182 72 A CA -0.480 51.622 52.037 0.109 0.000 0.826 72 A CB 0.676 19.718 19.000 0.071 0.000 1.134 72 A HN 1.065 nan 8.150 nan 0.000 0.501 73 I N -1.185 119.463 120.570 0.130 0.000 2.769 73 I HA 0.815 4.984 4.170 -0.001 0.000 0.298 73 I C -0.979 175.230 176.117 0.153 0.000 1.128 73 I CA -0.465 60.912 61.300 0.128 0.000 1.031 73 I CB 2.682 40.758 38.000 0.127 0.000 1.235 73 I HN 0.370 nan 8.210 nan 0.000 0.423 74 T N 4.665 119.287 114.554 0.112 0.000 2.937 74 T HA 0.461 4.810 4.350 -0.001 0.000 0.297 74 T C -2.733 172.023 174.700 0.093 0.000 0.991 74 T CA -1.049 61.108 62.100 0.094 0.000 0.990 74 T CB 1.818 70.713 68.868 0.044 0.000 0.991 74 T HN 0.460 nan 8.240 nan 0.000 0.440 75 P HA 0.157 nan 4.420 nan 0.000 0.265 75 P C 0.493 177.825 177.300 0.053 0.000 1.187 75 P CA -0.055 63.098 63.100 0.087 0.000 0.766 75 P CB 0.655 32.417 31.700 0.104 0.000 0.820 76 L N 0.713 121.961 121.223 0.042 0.000 2.307 76 L HA 0.103 4.442 4.340 -0.001 0.000 0.211 76 L C 0.826 177.711 176.870 0.025 0.000 1.099 76 L CA 1.059 55.917 54.840 0.030 0.000 0.816 76 L CB -0.061 42.014 42.059 0.026 0.000 0.952 76 L HN 0.350 nan 8.230 nan 0.000 0.455 77 D N -0.010 120.407 120.400 0.027 0.000 2.461 77 D HA 0.187 4.826 4.640 -0.001 0.000 0.240 77 D C -1.750 174.565 176.300 0.025 0.000 1.094 77 D CA -1.978 52.036 54.000 0.023 0.000 0.868 77 D CB 1.709 42.521 40.800 0.020 0.000 1.062 77 D HN -0.096 nan 8.370 nan 0.000 0.530 78 P HA -0.037 nan 4.420 nan 0.000 0.241 78 P C 0.890 178.201 177.300 0.019 0.000 1.191 78 P CA 0.293 63.406 63.100 0.021 0.000 0.771 78 P CB 0.237 31.947 31.700 0.016 0.000 0.929 79 S N -2.057 113.653 115.700 0.016 0.000 2.522 79 S HA -0.007 4.462 4.470 -0.001 0.000 0.227 79 S C 1.095 175.705 174.600 0.017 0.000 0.986 79 S CA 0.079 58.288 58.200 0.015 0.000 0.929 79 S CB -0.550 62.657 63.200 0.012 0.000 0.769 79 S HN 0.084 nan 8.310 nan 0.000 0.529 80 Q N 2.146 121.958 119.800 0.020 0.000 2.227 80 Q HA 0.474 4.813 4.340 -0.001 0.000 0.245 80 Q C -2.684 173.332 176.000 0.027 0.000 0.926 80 Q CA -2.425 53.391 55.803 0.022 0.000 0.895 80 Q CB 0.067 28.819 28.738 0.022 0.000 1.230 80 Q HN 0.177 nan 8.270 nan 0.000 0.450 81 P HA -0.064 nan 4.420 nan 0.000 0.264 81 P C -0.454 176.872 177.300 0.044 0.000 1.183 81 P CA 0.139 63.258 63.100 0.031 0.000 0.763 81 P CB 0.383 32.098 31.700 0.024 0.000 0.807 82 D N 2.702 123.139 120.400 0.062 0.000 2.468 82 D HA 0.054 4.693 4.640 -0.001 0.000 0.218 82 D C -0.283 176.072 176.300 0.092 0.000 1.155 82 D CA -0.306 53.754 54.000 0.099 0.000 0.924 82 D CB -0.145 40.735 40.800 0.133 0.000 1.029 82 D HN 0.256 nan 8.370 nan 0.000 0.515 83 D N 2.011 122.435 120.400 0.041 0.000 2.696 83 D HA 0.152 4.791 4.640 -0.001 0.000 0.269 83 D C 1.157 177.412 176.300 -0.075 0.000 1.319 83 D CA -0.463 53.535 54.000 -0.003 0.000 0.826 83 D CB 0.254 41.055 40.800 0.003 0.000 1.086 83 D HN 0.218 nan 8.370 nan 0.000 0.481 84 A N 1.311 124.033 122.820 -0.164 0.000 1.930 84 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 84 A C -0.254 177.148 177.584 -0.303 0.000 1.175 84 A CA 1.032 52.920 52.037 -0.250 0.000 0.627 84 A CB -1.108 17.698 19.000 -0.324 0.000 0.815 84 A HN 0.248 nan 8.150 nan 0.000 0.443 85 P HA -0.190 nan 4.420 nan 0.000 0.214 85 P C 1.835 179.048 177.300 -0.144 0.000 1.163 85 P CA 2.197 65.136 63.100 -0.267 0.000 0.889 85 P CB -0.180 31.392 31.700 -0.214 0.000 0.790 86 A N -0.375 122.387 122.820 -0.096 0.000 1.883 86 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 86 A C 2.315 179.891 177.584 -0.014 0.000 1.186 86 A CA 1.973 53.985 52.037 -0.041 0.000 0.624 86 A CB -1.306 17.680 19.000 -0.023 0.000 0.822 86 A HN 0.023 nan 8.150 nan 0.000 0.444 87 R N -0.986 119.498 120.500 -0.026 0.000 2.193 87 R HA 0.065 4.404 4.340 -0.001 0.000 0.229 87 R C 1.301 177.616 176.300 0.025 0.000 1.110 87 R CA 1.018 57.132 56.100 0.023 0.000 0.988 87 R CB -0.227 30.076 30.300 0.004 0.000 0.871 87 R HN 0.546 nan 8.270 nan 0.000 0.458 88 L N -0.866 120.305 121.223 -0.088 0.000 2.693 88 L HA 0.152 4.492 4.340 -0.001 0.000 0.235 88 L C 1.707 178.430 176.870 -0.244 0.000 1.127 88 L CA -0.021 54.695 54.840 -0.207 0.000 0.914 88 L CB 0.111 42.063 42.059 -0.179 0.000 1.193 88 L HN 0.155 nan 8.230 nan 0.000 0.502 89 E N 0.895 121.025 120.200 -0.117 0.000 2.160 89 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 89 E C 1.820 178.381 176.600 -0.064 0.000 0.991 89 E CA 1.733 58.087 56.400 -0.077 0.000 0.810 89 E CB 0.121 29.809 29.700 -0.020 0.000 0.742 89 E HN 0.758 nan 8.360 nan 0.000 0.466 90 H N -0.710 118.337 119.070 -0.039 0.000 2.547 90 H HA 0.044 4.599 4.556 -0.001 0.000 0.272 90 H C 0.839 176.149 175.328 -0.029 0.000 0.989 90 H CA 0.154 56.184 56.048 -0.030 0.000 1.214 90 H CB -0.395 29.352 29.762 -0.024 0.000 1.389 90 H HN 0.083 nan 8.280 nan 0.000 0.577 91 I N 2.206 122.440 120.570 -0.561 0.000 2.421 91 I HA 0.020 4.189 4.170 -0.001 0.000 0.291 91 I C 0.585 176.606 176.117 -0.160 0.000 1.089 91 I CA -0.144 60.949 61.300 -0.344 0.000 1.354 91 I CB 0.677 38.453 38.000 -0.373 0.000 1.413 91 I HN 0.277 nan 8.210 nan 0.000 0.513 92 E N 4.948 125.097 120.200 -0.086 0.000 2.274 92 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 92 E C 0.990 177.545 176.600 -0.075 0.000 0.996 92 E CA 0.995 57.362 56.400 -0.055 0.000 0.840 92 E CB -0.119 29.573 29.700 -0.013 0.000 0.772 92 E HN 0.822 nan 8.360 nan 0.000 0.491 93 E N 1.466 121.610 120.200 -0.094 0.000 2.482 93 E HA -0.056 4.293 4.350 -0.001 0.000 0.196 93 E C 1.086 177.601 176.600 -0.141 0.000 1.047 93 E CA 0.209 56.529 56.400 -0.134 0.000 0.869 93 E CB -0.312 29.304 29.700 -0.140 0.000 0.836 93 E HN 0.160 nan 8.360 nan 0.000 0.520 94 V N 1.924 121.764 119.914 -0.123 0.000 2.381 94 V HA 0.032 4.151 4.120 -0.001 0.000 0.257 94 V C 1.214 177.244 176.094 -0.106 0.000 1.057 94 V CA 0.046 62.278 62.300 -0.114 0.000 1.013 94 V CB 0.645 32.402 31.823 -0.110 0.000 1.069 94 V HN 0.178 nan 8.190 nan 0.000 0.484 95 E N 4.591 124.729 120.200 -0.103 0.000 2.152 95 E HA 0.021 4.370 4.350 -0.001 0.000 0.192 95 E C 0.531 177.078 176.600 -0.088 0.000 0.983 95 E CA 0.836 57.185 56.400 -0.085 0.000 0.818 95 E CB 0.305 29.957 29.700 -0.080 0.000 0.758 95 E HN 0.763 nan 8.360 nan 0.000 0.467 96 S N -1.403 114.238 115.700 -0.099 0.000 2.537 96 S HA 0.424 4.893 4.470 -0.001 0.000 0.270 96 S C -1.809 172.649 174.600 -0.236 0.000 1.142 96 S CA -0.814 57.262 58.200 -0.207 0.000 0.870 96 S CB 1.982 65.104 63.200 -0.131 0.000 1.112 96 S HN 0.274 nan 8.310 nan 0.000 0.466 97 C N 3.668 122.707 119.300 -0.436 0.000 2.505 97 C HA 0.763 5.222 4.460 -0.001 0.000 0.342 97 C C -1.995 172.816 174.990 -0.297 0.000 1.121 97 C CA -0.450 58.425 59.018 -0.239 0.000 1.306 97 C CB -0.916 26.724 27.740 -0.166 0.000 1.897 97 C HN 0.866 nan 8.230 nan 0.000 0.446 98 Y N 3.583 123.962 120.300 0.131 0.000 2.485 98 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 98 Y C 0.753 176.786 175.900 0.221 0.000 0.998 98 Y CA -0.462 57.721 58.100 0.138 0.000 1.059 98 Y CB 1.962 40.478 38.460 0.094 0.000 1.234 98 Y HN 0.725 nan 8.280 nan 0.000 0.461 99 S N 0.984 116.886 115.700 0.337 0.000 2.616 99 S HA 0.831 5.300 4.470 -0.001 0.000 0.277 99 S C -0.796 173.837 174.600 0.055 0.000 1.234 99 S CA -0.634 57.645 58.200 0.131 0.000 1.028 99 S CB 1.806 65.011 63.200 0.009 0.000 0.988 99 S HN 0.471 nan 8.310 nan 0.000 0.522 100 V N 0.302 120.178 119.914 -0.063 0.000 3.114 100 V HA 0.756 4.875 4.120 -0.001 0.000 0.308 100 V C -0.675 175.371 176.094 -0.081 0.000 1.168 100 V CA -0.780 61.490 62.300 -0.049 0.000 1.015 100 V CB 2.316 34.120 31.823 -0.031 0.000 1.050 100 V HN 1.238 nan 8.190 nan 0.000 0.433 101 A N 2.891 125.673 122.820 -0.063 0.000 2.341 101 A HA 0.820 5.139 4.320 -0.001 0.000 0.326 101 A C 0.198 177.747 177.584 -0.059 0.000 1.402 101 A CA 0.524 52.525 52.037 -0.061 0.000 0.957 101 A CB -0.118 18.854 19.000 -0.047 0.000 1.151 101 A HN 1.117 nan 8.150 nan 0.000 0.533 102 T N -0.360 114.158 114.554 -0.059 0.000 2.621 102 T HA 0.163 4.512 4.350 -0.001 0.000 0.258 102 T C 0.713 175.386 174.700 -0.045 0.000 1.522 102 T CA 0.041 62.111 62.100 -0.051 0.000 1.044 102 T CB 0.012 68.847 68.868 -0.054 0.000 2.021 102 T HN 0.390 nan 8.240 nan 0.000 0.419 103 E N 0.907 121.085 120.200 -0.037 0.000 2.285 103 E HA 0.234 4.583 4.350 -0.001 0.000 0.194 103 E C 0.098 176.682 176.600 -0.026 0.000 0.997 103 E CA 0.758 57.142 56.400 -0.028 0.000 0.845 103 E CB 0.306 29.994 29.700 -0.020 0.000 0.782 103 E HN 0.384 nan 8.360 nan 0.000 0.491 104 E N -0.278 119.904 120.200 -0.031 0.000 2.339 104 E HA 0.295 4.644 4.350 -0.001 0.000 0.262 104 E C -0.002 176.557 176.600 -0.068 0.000 0.934 104 E CA -0.442 55.945 56.400 -0.021 0.000 0.802 104 E CB 1.940 31.645 29.700 0.008 0.000 1.275 104 E HN -0.181 nan 8.360 nan 0.000 0.427 105 S N -0.189 115.450 115.700 -0.102 0.000 2.441 105 S HA 0.178 4.648 4.470 -0.001 0.000 0.224 105 S C -0.480 173.815 174.600 -0.509 0.000 1.043 105 S CA 0.459 58.455 58.200 -0.340 0.000 0.948 105 S CB 0.108 63.053 63.200 -0.424 0.000 0.810 105 S HN 0.396 nan 8.310 nan 0.000 0.504 106 Y N -0.360 119.966 120.300 0.043 0.000 2.581 106 Y HA 0.665 5.214 4.550 -0.001 0.000 0.345 106 Y C -0.542 175.409 175.900 0.086 0.000 1.036 106 Y CA -1.168 56.973 58.100 0.069 0.000 1.042 106 Y CB 1.299 39.794 38.460 0.059 0.000 1.289 106 Y HN -0.274 nan 8.280 nan 0.000 0.471 107 V N 3.519 123.618 119.914 0.309 0.000 2.604 107 V HA 0.525 4.644 4.120 -0.001 0.000 0.305 107 V C -0.669 175.634 176.094 0.348 0.000 1.043 107 V CA -0.848 61.618 62.300 0.278 0.000 0.888 107 V CB 1.834 33.786 31.823 0.215 0.000 0.995 107 V HN 0.543 nan 8.190 nan 0.000 0.429 108 L N 4.690 126.077 121.223 0.273 0.000 2.342 108 L HA 0.652 4.991 4.340 -0.001 0.000 0.271 108 L C -1.011 175.985 176.870 0.210 0.000 1.008 108 L CA -0.885 54.067 54.840 0.186 0.000 0.818 108 L CB 2.018 44.119 42.059 0.069 0.000 1.296 108 L HN 0.423 nan 8.230 nan 0.000 0.427 109 L N 2.595 123.893 121.223 0.125 0.000 2.322 109 L HA 0.727 5.066 4.340 -0.001 0.000 0.281 109 L C -0.885 175.927 176.870 -0.097 0.000 1.014 109 L CA -0.294 54.525 54.840 -0.034 0.000 0.815 109 L CB 1.809 43.852 42.059 -0.025 0.000 1.247 109 L HN 0.316 nan 8.230 nan 0.000 0.421 110 V N 5.657 125.478 119.914 -0.154 0.000 2.789 110 V HA 0.721 4.840 4.120 -0.001 0.000 0.311 110 V C -0.654 175.318 176.094 -0.203 0.000 1.073 110 V CA -0.717 61.492 62.300 -0.151 0.000 0.921 110 V CB 2.275 34.035 31.823 -0.105 0.000 1.009 110 V HN 0.807 nan 8.190 nan 0.000 0.426 111 R N 3.189 123.531 120.500 -0.263 0.000 2.686 111 R HA 0.893 5.232 4.340 -0.001 0.000 0.286 111 R C -1.629 174.457 176.300 -0.357 0.000 0.969 111 R CA -0.703 55.189 56.100 -0.346 0.000 0.898 111 R CB 2.397 32.363 30.300 -0.558 0.000 1.183 111 R HN 0.432 nan 8.270 nan 0.000 0.456 112 V N 0.262 120.073 119.914 -0.172 0.000 3.204 112 V HA 0.318 4.437 4.120 -0.001 0.000 0.298 112 V C 0.374 176.508 176.094 0.067 0.000 1.328 112 V CA -0.209 62.065 62.300 -0.043 0.000 1.035 112 V CB 2.220 34.007 31.823 -0.060 0.000 1.095 112 V HN 0.943 nan 8.190 nan 0.000 0.442 113 A N 2.236 125.106 122.820 0.083 0.000 1.929 113 A HA 0.324 4.643 4.320 -0.001 0.000 0.216 113 A C 0.874 178.479 177.584 0.034 0.000 1.176 113 A CA 1.611 53.693 52.037 0.074 0.000 0.628 113 A CB -0.202 18.828 19.000 0.051 0.000 0.816 113 A HN 1.629 nan 8.150 nan 0.000 0.444 114 S N -4.699 111.012 115.700 0.019 0.000 2.661 114 S HA 0.595 5.064 4.470 -0.001 0.000 0.268 114 S C 0.700 175.300 174.600 0.001 0.000 1.162 114 S CA 0.068 58.272 58.200 0.007 0.000 0.817 114 S CB 0.790 63.993 63.200 0.006 0.000 1.141 114 S HN 1.103 nan 8.310 nan 0.000 0.477 115 A N 0.778 123.598 122.820 -0.001 0.000 1.972 115 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 115 A C 2.112 179.695 177.584 -0.001 0.000 1.169 115 A CA 1.869 53.905 52.037 -0.002 0.000 0.635 115 A CB -0.830 18.170 19.000 -0.000 0.000 0.810 115 A HN 0.880 nan 8.150 nan 0.000 0.446 116 R N -0.667 119.834 120.500 0.001 0.000 2.112 116 R HA 0.205 4.545 4.340 -0.001 0.000 0.216 116 R C 2.139 178.440 176.300 0.001 0.000 1.080 116 R CA 1.274 57.375 56.100 0.001 0.000 0.996 116 R CB -0.469 29.832 30.300 0.002 0.000 0.902 116 R HN 0.279 nan 8.270 nan 0.000 0.449 117 A N 1.493 124.313 122.820 0.002 0.000 1.940 117 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 117 A C 2.047 179.627 177.584 -0.007 0.000 1.176 117 A CA 1.348 53.385 52.037 0.000 0.000 0.631 117 A CB -0.606 18.397 19.000 0.006 0.000 0.814 117 A HN 0.407 nan 8.150 nan 0.000 0.446 118 L N 0.448 121.665 121.223 -0.010 0.000 2.046 118 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 118 L C 2.393 179.258 176.870 -0.009 0.000 1.077 118 L CA 2.794 57.625 54.840 -0.015 0.000 0.747 118 L CB -0.657 41.392 42.059 -0.016 0.000 0.896 118 L HN 0.669 nan 8.230 nan 0.000 0.432 119 E N -0.700 119.498 120.200 -0.004 0.000 2.058 119 E HA -0.309 4.040 4.350 -0.001 0.000 0.194 119 E C 1.781 178.381 176.600 -0.001 0.000 0.997 119 E CA 1.982 58.382 56.400 -0.001 0.000 0.801 119 E CB -0.419 29.282 29.700 0.001 0.000 0.746 119 E HN 0.609 nan 8.360 nan 0.000 0.450 120 D N -0.115 120.284 120.400 -0.002 0.000 2.104 120 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 120 D C 1.890 178.186 176.300 -0.006 0.000 0.994 120 D CA 1.342 55.341 54.000 -0.002 0.000 0.830 120 D CB -0.147 40.653 40.800 -0.001 0.000 0.959 120 D HN 0.193 nan 8.370 nan 0.000 0.452 121 L N 0.315 121.531 121.223 -0.012 0.000 2.042 121 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 121 L C 1.865 178.724 176.870 -0.018 0.000 1.076 121 L CA 1.500 56.327 54.840 -0.022 0.000 0.749 121 L CB -0.375 41.664 42.059 -0.034 0.000 0.893 121 L HN 0.158 nan 8.230 nan 0.000 0.432 122 L N -1.212 120.005 121.223 -0.011 0.000 2.046 122 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 122 L C 2.633 179.502 176.870 -0.001 0.000 1.077 122 L CA 1.595 56.433 54.840 -0.004 0.000 0.747 122 L CB -0.509 41.551 42.059 0.002 0.000 0.896 122 L HN 0.404 nan 8.230 nan 0.000 0.432 123 Q N -0.037 119.763 119.800 0.000 0.000 2.119 123 Q HA -0.224 4.115 4.340 -0.001 0.000 0.201 123 Q C 2.341 178.343 176.000 0.004 0.000 0.972 123 Q CA 1.340 57.145 55.803 0.004 0.000 0.847 123 Q CB 0.077 28.818 28.738 0.005 0.000 0.903 123 Q HN 0.258 nan 8.270 nan 0.000 0.433 124 R N -0.038 120.462 120.500 0.000 0.000 2.075 124 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 124 R C 2.096 178.392 176.300 -0.006 0.000 1.126 124 R CA 1.314 57.415 56.100 0.002 0.000 0.963 124 R CB -0.199 30.100 30.300 -0.002 0.000 0.858 124 R HN 0.317 nan 8.270 nan 0.000 0.435 125 I N 0.478 121.037 120.570 -0.018 0.000 2.208 125 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 125 I C 2.492 178.605 176.117 -0.007 0.000 1.097 125 I CA 1.423 62.709 61.300 -0.024 0.000 1.363 125 I CB -0.207 37.778 38.000 -0.026 0.000 1.051 125 I HN 0.214 nan 8.210 nan 0.000 0.413 126 R N 0.051 120.552 120.500 0.002 0.000 2.075 126 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 126 R C 2.396 178.703 176.300 0.012 0.000 1.126 126 R CA 2.074 58.180 56.100 0.010 0.000 0.963 126 R CB -0.536 29.771 30.300 0.012 0.000 0.858 126 R HN 0.513 nan 8.270 nan 0.000 0.435 127 T N -2.459 112.102 114.554 0.012 0.000 2.976 127 T HA -0.082 4.267 4.350 -0.001 0.000 0.257 127 T C 2.056 176.768 174.700 0.020 0.000 1.051 127 T CA 1.355 63.464 62.100 0.015 0.000 1.141 127 T CB -0.252 68.625 68.868 0.015 0.000 0.881 127 T HN 0.211 nan 8.240 nan 0.000 0.461 128 T N 1.776 116.345 114.554 0.024 0.000 2.701 128 T HA 0.296 4.645 4.350 -0.001 0.000 0.263 128 T C 1.026 175.742 174.700 0.026 0.000 1.040 128 T CA 0.800 62.924 62.100 0.039 0.000 1.147 128 T CB -0.821 68.096 68.868 0.081 0.000 0.865 128 T HN 0.635 nan 8.240 nan 0.000 0.426 129 A N 1.334 124.157 122.820 0.006 0.000 2.242 129 A HA 0.525 4.844 4.320 -0.001 0.000 0.304 129 A C 0.313 177.903 177.584 0.009 0.000 1.100 129 A CA -0.669 51.365 52.037 -0.004 0.000 0.860 129 A CB 0.281 19.260 19.000 -0.035 0.000 1.168 129 A HN 0.638 nan 8.150 nan 0.000 0.503 130 N N 0.440 119.151 118.700 0.017 0.000 3.044 130 N HA 0.356 5.095 4.740 -0.001 0.000 0.254 130 N C -0.970 174.558 175.510 0.031 0.000 1.253 130 N CA -0.124 52.939 53.050 0.023 0.000 0.944 130 N CB 0.510 39.010 38.487 0.021 0.000 1.217 130 N HN 0.602 nan 8.380 nan 0.000 0.498 131 V N 0.288 120.220 119.914 0.030 0.000 2.864 131 V HA 0.672 4.791 4.120 -0.001 0.000 0.314 131 V C -0.028 176.087 176.094 0.036 0.000 1.073 131 V CA -1.268 61.058 62.300 0.042 0.000 0.956 131 V CB 1.614 33.469 31.823 0.053 0.000 1.023 131 V HN 0.454 nan 8.190 nan 0.000 0.435 132 R N 1.511 122.034 120.500 0.039 0.000 2.490 132 R HA 0.682 5.021 4.340 -0.001 0.000 0.278 132 R C -0.037 176.287 176.300 0.039 0.000 1.069 132 R CA 0.157 56.277 56.100 0.033 0.000 1.080 132 R CB 0.843 31.160 30.300 0.028 0.000 1.030 132 R HN 0.939 nan 8.270 nan 0.000 0.491 133 T N -0.202 114.372 114.554 0.033 0.000 2.888 133 T HA 0.499 4.848 4.350 -0.001 0.000 0.284 133 T C -0.419 174.303 174.700 0.037 0.000 1.017 133 T CA -1.174 60.949 62.100 0.037 0.000 1.022 133 T CB 1.612 70.498 68.868 0.030 0.000 1.013 133 T HN 0.821 nan 8.240 nan 0.000 0.465 134 R N 1.012 121.539 120.500 0.045 0.000 2.538 134 R HA 0.616 4.956 4.340 -0.001 0.000 0.292 134 R C -1.126 175.208 176.300 0.055 0.000 1.008 134 R CA -0.515 55.610 56.100 0.042 0.000 0.896 134 R CB 1.613 31.934 30.300 0.035 0.000 1.187 134 R HN 0.899 nan 8.270 nan 0.000 0.440 135 S N 1.855 117.586 115.700 0.051 0.000 2.513 135 S HA 0.547 5.016 4.470 -0.001 0.000 0.299 135 S C -0.753 173.891 174.600 0.074 0.000 1.087 135 S CA -0.729 57.511 58.200 0.066 0.000 1.012 135 S CB 2.056 65.283 63.200 0.044 0.000 1.044 135 S HN 0.529 nan 8.310 nan 0.000 0.485 136 T N 3.235 117.860 114.554 0.117 0.000 2.791 136 T HA 0.455 4.804 4.350 -0.001 0.000 0.288 136 T C -0.114 174.663 174.700 0.127 0.000 0.999 136 T CA -0.435 61.744 62.100 0.130 0.000 0.952 136 T CB 0.319 69.296 68.868 0.182 0.000 0.938 136 T HN 0.621 nan 8.240 nan 0.000 0.444 137 I N 3.868 124.483 120.570 0.075 0.000 2.395 137 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 137 I C 0.265 176.407 176.117 0.041 0.000 1.023 137 I CA -0.662 60.657 61.300 0.033 0.000 1.350 137 I CB 0.969 38.979 38.000 0.016 0.000 1.409 137 I HN 0.467 nan 8.210 nan 0.000 0.507 138 I N 6.889 127.453 120.570 -0.009 0.000 2.441 138 I HA 0.061 4.231 4.170 -0.001 0.000 0.287 138 I C 0.982 177.092 176.117 -0.011 0.000 1.049 138 I CA -0.018 61.279 61.300 -0.006 0.000 1.381 138 I CB 1.062 39.003 38.000 -0.098 0.000 1.409 138 I HN 0.602 nan 8.210 nan 0.000 0.523 139 L N 4.838 126.069 121.223 0.013 0.000 2.357 139 L HA 0.216 4.555 4.340 -0.001 0.000 0.211 139 L C 0.432 177.270 176.870 -0.053 0.000 1.075 139 L CA 0.509 55.346 54.840 -0.004 0.000 0.830 139 L CB -0.098 41.977 42.059 0.026 0.000 0.996 139 L HN 0.643 nan 8.230 nan 0.000 0.467 140 N N -1.352 117.302 118.700 -0.077 0.000 2.555 140 N HA 0.162 4.902 4.740 -0.001 0.000 0.265 140 N C -1.379 173.991 175.510 -0.233 0.000 1.135 140 N CA -0.267 52.647 53.050 -0.226 0.000 0.925 140 N CB 1.892 40.142 38.487 -0.394 0.000 1.662 140 N HN -0.309 nan 8.380 nan 0.000 0.489 141 T N 3.499 117.897 114.554 -0.261 0.000 2.753 141 T HA 0.359 4.709 4.350 -0.001 0.000 0.297 141 T C 0.872 175.420 174.700 -0.253 0.000 0.981 141 T CA -0.172 61.834 62.100 -0.156 0.000 0.956 141 T CB 0.116 68.936 68.868 -0.080 0.000 0.936 141 T HN 0.368 nan 8.240 nan 0.000 0.463 142 F N 1.944 121.802 119.950 -0.153 0.000 2.335 142 F HA 0.203 4.729 4.527 -0.001 0.000 0.296 142 F C 0.466 176.258 175.800 -0.014 0.000 1.091 142 F CA 0.188 58.107 58.000 -0.135 0.000 1.399 142 F CB 0.198 39.031 39.000 -0.279 0.000 1.067 142 F HN 0.632 nan 8.300 nan 0.000 0.520 143 Y N -3.931 116.485 120.300 0.194 0.000 2.620 143 Y HA 0.590 5.139 4.550 -0.001 0.000 0.331 143 Y C -0.712 175.248 175.900 0.099 0.000 1.173 143 Y CA -1.834 56.335 58.100 0.116 0.000 1.076 143 Y CB 0.874 39.398 38.460 0.106 0.000 1.336 143 Y HN -0.351 nan 8.280 nan 0.000 0.459 144 S N 1.050 116.902 115.700 0.252 0.000 2.549 144 S HA 0.424 4.893 4.470 -0.001 0.000 0.280 144 S C -1.227 173.470 174.600 0.162 0.000 1.109 144 S CA -0.630 57.667 58.200 0.161 0.000 0.905 144 S CB 0.697 63.959 63.200 0.104 0.000 1.081 144 S HN 0.870 nan 8.310 nan 0.000 0.477 145 D N 2.111 122.596 120.400 0.141 0.000 2.704 145 D HA -0.161 4.478 4.640 -0.001 0.000 0.232 145 D C -0.441 175.926 176.300 0.111 0.000 1.183 145 D CA 0.724 54.794 54.000 0.117 0.000 0.647 145 D CB -0.752 40.104 40.800 0.092 0.000 1.013 145 D HN 0.515 nan 8.370 nan 0.000 0.415 146 R N 1.280 121.856 120.500 0.126 0.000 2.429 146 R HA 0.135 4.474 4.340 -0.001 0.000 0.302 146 R C 0.573 176.931 176.300 0.098 0.000 1.268 146 R CA -0.120 56.035 56.100 0.092 0.000 1.090 146 R CB 0.316 30.653 30.300 0.061 0.000 1.102 146 R HN 0.285 nan 8.270 nan 0.000 0.522 147 Q N 1.950 121.803 119.800 0.089 0.000 2.289 147 Q HA -0.022 4.317 4.340 -0.001 0.000 0.273 147 Q C -0.289 175.787 176.000 0.127 0.000 1.029 147 Q CA 0.296 56.156 55.803 0.094 0.000 0.896 147 Q CB 0.547 29.320 28.738 0.059 0.000 1.182 147 Q HN 0.368 nan 8.270 nan 0.000 0.385 148 H N 2.738 121.820 119.070 0.021 0.000 2.552 148 H HA 0.364 4.919 4.556 -0.001 0.000 0.311 148 H C -1.332 174.003 175.328 0.012 0.000 1.071 148 H CA -0.812 55.244 56.048 0.013 0.000 1.307 148 H CB 0.330 30.100 29.762 0.013 0.000 1.416 148 H HN 0.456 nan 8.280 nan 0.000 0.464 149 I N 9.185 129.596 120.570 -0.265 0.000 2.328 149 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 149 I C -1.990 173.850 176.117 -0.461 0.000 1.012 149 I CA -1.908 59.212 61.300 -0.299 0.000 1.195 149 I CB 1.313 39.244 38.000 -0.115 0.000 1.350 149 I HN 0.623 nan 8.210 nan 0.000 0.464 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.865 63.100 -0.391 0.000 0.800 150 P CB 0.000 31.570 31.700 -0.217 0.000 0.726