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 2w25_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ASYVLLVRVA 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 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 5 L N 1.505 122.725 121.223 -0.005 0.000 2.676 5 L HA 0.397 4.734 4.340 -0.005 0.000 0.262 5 L C -0.886 175.980 176.870 -0.006 0.000 0.965 5 L CA 0.070 54.907 54.840 -0.006 0.000 0.920 5 L CB 1.653 43.706 42.059 -0.010 0.000 1.260 5 L HN 0.996 nan 8.230 nan 0.000 0.422 6 D N 0.373 120.771 120.400 -0.003 0.000 2.419 6 D HA 0.064 4.701 4.640 -0.005 0.000 0.236 6 D C 0.335 176.632 176.300 -0.004 0.000 1.165 6 D CA 0.069 54.067 54.000 -0.003 0.000 0.882 6 D CB 0.840 41.640 40.800 -0.001 0.000 1.201 6 D HN 0.631 nan 8.370 nan 0.000 0.443 7 D N 1.266 121.664 120.400 -0.004 0.000 2.504 7 D HA 0.042 4.679 4.640 -0.005 0.000 0.243 7 D C 0.686 176.984 176.300 -0.003 0.000 1.203 7 D CA -0.207 53.789 54.000 -0.006 0.000 0.847 7 D CB 0.017 40.812 40.800 -0.007 0.000 0.973 7 D HN 0.300 nan 8.370 nan 0.000 0.490 8 I N 0.455 121.025 120.570 -0.001 0.000 3.039 8 I HA -0.042 4.125 4.170 -0.005 0.000 0.270 8 I C 1.230 177.349 176.117 0.003 0.000 1.150 8 I CA 0.381 61.683 61.300 0.002 0.000 1.448 8 I CB -0.407 37.595 38.000 0.003 0.000 1.197 8 I HN -0.022 nan 8.210 nan 0.000 0.450 9 D N 1.191 121.592 120.400 0.002 0.000 2.182 9 D HA -0.157 4.480 4.640 -0.005 0.000 0.201 9 D C 2.295 178.594 176.300 -0.002 0.000 0.986 9 D CA 1.024 55.026 54.000 0.003 0.000 0.847 9 D CB -0.073 40.728 40.800 0.001 0.000 0.942 9 D HN 0.224 nan 8.370 nan 0.000 0.467 10 R N -0.045 120.451 120.500 -0.008 0.000 2.073 10 R HA 0.021 4.357 4.340 -0.005 0.000 0.229 10 R C 2.280 178.573 176.300 -0.012 0.000 1.120 10 R CA 0.573 56.663 56.100 -0.016 0.000 0.967 10 R CB -0.005 30.281 30.300 -0.023 0.000 0.862 10 R HN 0.213 nan 8.270 nan 0.000 0.436 11 I N 0.958 121.525 120.570 -0.005 0.000 2.315 11 I HA -0.250 3.916 4.170 -0.005 0.000 0.248 11 I C 2.246 178.368 176.117 0.008 0.000 1.117 11 I CA 1.257 62.557 61.300 0.001 0.000 1.404 11 I CB -0.681 37.321 38.000 0.003 0.000 1.071 11 I HN 0.229 nan 8.210 nan 0.000 0.419 12 L N 0.869 122.098 121.223 0.011 0.000 1.994 12 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 12 L C 2.881 179.766 176.870 0.025 0.000 1.071 12 L CA 1.601 56.453 54.840 0.021 0.000 0.745 12 L CB -0.799 41.274 42.059 0.024 0.000 0.892 12 L HN 0.216 nan 8.230 nan 0.000 0.431 13 V N -2.637 117.285 119.914 0.014 0.000 2.407 13 V HA -0.209 3.908 4.120 -0.005 0.000 0.248 13 V C 2.659 178.757 176.094 0.008 0.000 1.055 13 V CA 1.251 63.556 62.300 0.009 0.000 1.049 13 V CB -0.738 31.081 31.823 -0.007 0.000 0.662 13 V HN 0.364 nan 8.190 nan 0.000 0.455 14 R N 0.110 120.611 120.500 0.001 0.000 2.083 14 R HA -0.124 4.213 4.340 -0.005 0.000 0.237 14 R C 2.428 178.739 176.300 0.019 0.000 1.137 14 R CA 2.005 58.106 56.100 0.002 0.000 0.951 14 R CB -0.506 29.793 30.300 -0.002 0.000 0.851 14 R HN 0.630 nan 8.270 nan 0.000 0.434 15 E N 0.347 120.561 120.200 0.023 0.000 2.158 15 E HA -0.032 4.314 4.350 -0.005 0.000 0.191 15 E C 2.123 178.751 176.600 0.046 0.000 0.982 15 E CA 0.461 56.879 56.400 0.030 0.000 0.823 15 E CB 0.039 29.755 29.700 0.026 0.000 0.766 15 E HN 0.316 nan 8.360 nan 0.000 0.468 16 L N 0.211 121.469 121.223 0.059 0.000 2.240 16 L HA -0.019 4.317 4.340 -0.005 0.000 0.211 16 L C 2.423 179.343 176.870 0.084 0.000 1.106 16 L CA 0.653 55.551 54.840 0.096 0.000 0.793 16 L CB -0.350 41.794 42.059 0.141 0.000 0.927 16 L HN 0.032 nan 8.230 nan 0.000 0.446 17 A N 0.225 123.075 122.820 0.049 0.000 1.902 17 A HA -0.129 4.187 4.320 -0.005 0.000 0.217 17 A C 2.459 180.072 177.584 0.049 0.000 1.181 17 A CA 1.710 53.771 52.037 0.040 0.000 0.623 17 A CB -0.464 18.553 19.000 0.028 0.000 0.818 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 A N -1.651 121.197 122.820 0.046 0.000 1.975 18 A HA 0.154 4.471 4.320 -0.005 0.000 0.215 18 A C 0.753 178.365 177.584 0.046 0.000 1.170 18 A CA 1.365 53.428 52.037 0.043 0.000 0.656 18 A CB 0.056 19.077 19.000 0.035 0.000 0.821 18 A HN 0.373 nan 8.150 nan 0.000 0.449 19 D N -1.852 118.581 120.400 0.054 0.000 2.323 19 D HA 0.378 5.015 4.640 -0.005 0.000 0.242 19 D C 0.926 177.272 176.300 0.077 0.000 1.347 19 D CA 0.275 54.307 54.000 0.054 0.000 0.988 19 D CB 0.673 41.496 40.800 0.037 0.000 1.314 19 D HN 0.006 nan 8.370 nan 0.000 0.564 20 G N 2.135 110.997 108.800 0.104 0.000 2.471 20 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.219 20 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.219 20 G C 1.285 176.226 174.900 0.069 0.000 1.125 20 G CA 0.270 45.475 45.100 0.175 0.000 0.775 20 G HN 0.392 nan 8.290 nan 0.000 0.548 21 R N 0.027 120.542 120.500 0.026 0.000 2.334 21 R HA 0.363 4.700 4.340 -0.005 0.000 0.216 21 R C 1.175 177.460 176.300 -0.025 0.000 0.905 21 R CA 0.090 56.177 56.100 -0.022 0.000 1.064 21 R CB 0.297 30.591 30.300 -0.010 0.000 1.046 21 R HN 0.270 nan 8.270 nan 0.000 0.508 22 A N 1.805 124.623 122.820 -0.004 0.000 2.587 22 A HA 0.019 4.336 4.320 -0.005 0.000 0.235 22 A C 0.399 177.970 177.584 -0.021 0.000 1.044 22 A CA 0.413 52.448 52.037 -0.003 0.000 0.754 22 A CB 0.052 nan 19.000 nan 0.000 0.968 22 A HN 0.253 nan 8.150 nan 0.000 0.509 23 T N 2.017 116.559 114.554 -0.019 0.000 2.909 23 T HA 0.430 4.777 4.350 -0.005 0.000 0.286 23 T C 1.320 176.009 174.700 -0.017 0.000 1.002 23 T CA -0.989 61.095 62.100 -0.026 0.000 1.074 23 T CB 0.729 69.583 68.868 -0.023 0.000 0.984 23 T HN 0.327 nan 8.240 nan 0.000 0.495 24 L N 1.568 122.779 121.223 -0.021 0.000 2.064 24 L HA -0.183 4.154 4.340 -0.005 0.000 0.216 24 L C 2.776 179.643 176.870 -0.006 0.000 1.077 24 L CA 1.949 56.782 54.840 -0.012 0.000 0.766 24 L CB -2.405 39.646 42.059 -0.014 0.000 0.890 24 L HN 0.993 nan 8.230 nan 0.000 0.435 25 S N 0.350 116.045 115.700 -0.008 0.000 2.482 25 S HA -0.303 4.163 4.470 -0.005 0.000 0.226 25 S C 2.097 176.696 174.600 -0.002 0.000 1.048 25 S CA 2.553 60.750 58.200 -0.005 0.000 1.158 25 S CB -0.411 62.785 63.200 -0.007 0.000 1.130 25 S HN 0.512 nan 8.310 nan 0.000 0.413 26 E N 0.825 121.024 120.200 -0.002 0.000 2.331 26 E HA -0.005 4.342 4.350 -0.005 0.000 0.199 26 E C 2.079 178.681 176.600 0.004 0.000 1.008 26 E CA 1.373 57.773 56.400 0.001 0.000 0.843 26 E CB -0.980 28.721 29.700 0.001 0.000 0.761 26 E HN 0.710 nan 8.360 nan 0.000 0.507 27 L N -0.695 120.531 121.223 0.004 0.000 2.109 27 L HA 0.023 4.360 4.340 -0.005 0.000 0.207 27 L C 3.137 180.011 176.870 0.007 0.000 1.086 27 L CA 0.951 55.796 54.840 0.008 0.000 0.760 27 L CB -0.289 41.777 42.059 0.011 0.000 0.910 27 L HN 0.437 nan 8.230 nan 0.000 0.437 28 A N 0.392 123.215 122.820 0.005 0.000 1.933 28 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 28 A C 2.408 179.994 177.584 0.004 0.000 1.175 28 A CA 2.170 54.209 52.037 0.004 0.000 0.628 28 A CB -0.907 18.095 19.000 0.002 0.000 0.814 28 A HN 0.531 nan 8.150 nan 0.000 0.444 29 T N -1.406 113.150 114.554 0.003 0.000 2.545 29 T HA -0.160 4.187 4.350 -0.005 0.000 0.261 29 T C 2.244 176.946 174.700 0.004 0.000 1.097 29 T CA 2.720 64.822 62.100 0.003 0.000 1.189 29 T CB -1.058 67.812 68.868 0.003 0.000 0.863 29 T HN 0.612 nan 8.240 nan 0.000 0.405 30 R N 1.708 122.211 120.500 0.005 0.000 2.119 30 R HA 0.147 4.484 4.340 -0.005 0.000 0.246 30 R C 2.853 179.157 176.300 0.006 0.000 1.146 30 R CA 2.457 58.561 56.100 0.006 0.000 0.962 30 R CB -1.759 28.546 30.300 0.008 0.000 0.863 30 R HN 0.837 nan 8.270 nan 0.000 0.442 31 A N -1.499 121.325 122.820 0.007 0.000 1.929 31 A HA 0.402 4.719 4.320 -0.005 0.000 0.216 31 A C 2.178 179.765 177.584 0.005 0.000 1.176 31 A CA 1.628 53.669 52.037 0.006 0.000 0.628 31 A CB -0.455 18.550 19.000 0.008 0.000 0.816 31 A HN 1.979 nan 8.150 nan 0.000 0.444 32 G N -1.361 107.442 108.800 0.005 0.000 2.325 32 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.248 32 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.248 32 G C -0.098 174.804 174.900 0.004 0.000 1.108 32 G CA 0.374 45.476 45.100 0.004 0.000 0.881 32 G HN 0.430 nan 8.290 nan 0.000 0.494 33 L N -0.844 120.381 121.223 0.004 0.000 2.348 33 L HA 0.863 5.200 4.340 -0.005 0.000 0.258 33 L C 0.914 177.786 176.870 0.003 0.000 1.208 33 L CA -0.456 54.386 54.840 0.004 0.000 1.241 33 L CB 1.395 43.457 42.059 0.005 0.000 1.742 33 L HN 0.515 nan 8.230 nan 0.000 0.544 34 S N -1.102 114.600 115.700 0.003 0.000 2.532 34 S HA 0.298 4.765 4.470 -0.005 0.000 0.301 34 S C 0.680 175.281 174.600 0.002 0.000 1.083 34 S CA -0.348 57.853 58.200 0.002 0.000 1.025 34 S CB 1.696 64.897 63.200 0.002 0.000 1.056 34 S HN 0.481 nan 8.310 nan 0.000 0.494 35 V N 0.160 120.074 119.914 0.001 0.000 2.764 35 V HA -0.126 3.991 4.120 -0.005 0.000 0.261 35 V C 2.008 178.102 176.094 -0.000 0.000 1.108 35 V CA 2.223 64.522 62.300 -0.001 0.000 1.129 35 V CB -1.571 30.250 31.823 -0.003 0.000 0.701 35 V HN 0.831 nan 8.190 nan 0.000 0.495 36 S N 0.290 115.991 115.700 0.001 0.000 2.356 36 S HA 0.179 4.646 4.470 -0.005 0.000 0.219 36 S C 2.195 176.797 174.600 0.003 0.000 1.036 36 S CA 1.139 59.340 58.200 0.002 0.000 0.965 36 S CB -0.352 62.849 63.200 0.001 0.000 0.864 36 S HN 0.883 nan 8.310 nan 0.000 0.471 37 A N 0.796 123.619 122.820 0.004 0.000 1.933 37 A HA -0.007 4.310 4.320 -0.005 0.000 0.218 37 A C 2.252 179.840 177.584 0.008 0.000 1.175 37 A CA 1.447 53.487 52.037 0.005 0.000 0.628 37 A CB -0.955 18.047 19.000 0.005 0.000 0.814 37 A HN 0.389 nan 8.150 nan 0.000 0.444 38 V N -0.035 119.884 119.914 0.007 0.000 2.287 38 V HA -0.310 3.807 4.120 -0.005 0.000 0.248 38 V C 2.713 178.815 176.094 0.013 0.000 1.053 38 V CA 2.389 64.695 62.300 0.010 0.000 1.027 38 V CB -0.586 31.242 31.823 0.008 0.000 0.646 38 V HN 0.762 nan 8.190 nan 0.000 0.447 39 Q N -0.648 119.157 119.800 0.009 0.000 2.291 39 Q HA -0.147 4.189 4.340 -0.005 0.000 0.205 39 Q C 2.266 178.274 176.000 0.014 0.000 0.970 39 Q CA 1.645 57.454 55.803 0.009 0.000 0.876 39 Q CB 0.070 28.809 28.738 0.003 0.000 0.935 39 Q HN 0.766 nan 8.270 nan 0.000 0.455 40 S N 0.654 116.361 115.700 0.013 0.000 2.329 40 S HA -0.080 4.386 4.470 -0.005 0.000 0.215 40 S C 1.758 176.369 174.600 0.018 0.000 1.031 40 S CA 0.655 58.863 58.200 0.013 0.000 0.985 40 S CB -0.333 62.873 63.200 0.010 0.000 0.917 40 S HN 0.385 nan 8.310 nan 0.000 0.441 41 R N 0.979 121.489 120.500 0.017 0.000 2.113 41 R HA -0.114 4.222 4.340 -0.005 0.000 0.244 41 R C 2.323 178.640 176.300 0.028 0.000 1.142 41 R CA 1.420 57.532 56.100 0.019 0.000 0.953 41 R CB -1.457 28.854 30.300 0.017 0.000 0.860 41 R HN 0.324 nan 8.270 nan 0.000 0.438 42 V N 1.186 121.122 119.914 0.037 0.000 2.255 42 V HA -0.310 3.807 4.120 -0.005 0.000 0.247 42 V C 3.095 179.228 176.094 0.064 0.000 1.051 42 V CA 2.763 65.099 62.300 0.061 0.000 1.018 42 V CB -0.945 30.921 31.823 0.071 0.000 0.641 42 V HN 0.511 nan 8.190 nan 0.000 0.445 43 R N -0.118 120.412 120.500 0.050 0.000 2.127 43 R HA -0.152 4.185 4.340 -0.005 0.000 0.238 43 R C 2.287 178.609 176.300 0.036 0.000 1.134 43 R CA 2.053 58.180 56.100 0.046 0.000 0.975 43 R CB -1.050 29.269 30.300 0.032 0.000 0.865 43 R HN 0.621 nan 8.270 nan 0.000 0.447 44 R N -0.261 120.256 120.500 0.028 0.000 2.093 44 R HA 0.163 4.499 4.340 -0.005 0.000 0.224 44 R C 2.372 178.684 176.300 0.019 0.000 1.101 44 R CA 0.908 57.020 56.100 0.020 0.000 0.979 44 R CB -0.285 30.024 30.300 0.016 0.000 0.877 44 R HN 0.458 nan 8.270 nan 0.000 0.441 45 L N 0.749 121.986 121.223 0.023 0.000 2.127 45 L HA -0.195 4.142 4.340 -0.005 0.000 0.211 45 L C 1.919 178.796 176.870 0.011 0.000 1.089 45 L CA 1.589 56.439 54.840 0.016 0.000 0.757 45 L CB -0.206 41.865 42.059 0.022 0.000 0.899 45 L HN 0.311 nan 8.230 nan 0.000 0.434 46 E N -1.364 118.852 120.200 0.025 0.000 2.190 46 E HA -0.124 4.222 4.350 -0.005 0.000 0.191 46 E C 2.210 178.819 176.600 0.015 0.000 0.978 46 E CA 0.924 57.336 56.400 0.020 0.000 0.839 46 E CB 0.022 29.757 29.700 0.059 0.000 0.787 46 E HN 0.312 nan 8.360 nan 0.000 0.473 47 S N 1.113 116.824 115.700 0.019 0.000 2.363 47 S HA -0.158 4.309 4.470 -0.005 0.000 0.218 47 S C 1.504 176.108 174.600 0.007 0.000 1.035 47 S CA 1.345 59.554 58.200 0.014 0.000 1.043 47 S CB -0.408 62.801 63.200 0.015 0.000 0.986 47 S HN 0.280 nan 8.310 nan 0.000 0.423 48 R N 0.691 121.195 120.500 0.006 0.000 2.570 48 R HA 0.396 4.732 4.340 -0.005 0.000 0.277 48 R C 1.017 177.315 176.300 -0.003 0.000 1.039 48 R CA 0.367 56.468 56.100 0.002 0.000 1.065 48 R CB -1.304 28.997 30.300 0.002 0.000 0.964 48 R HN 0.659 nan 8.270 nan 0.000 0.428 49 G N 1.513 110.310 108.800 -0.005 0.000 3.356 49 G HA2 0.249 4.206 3.960 -0.005 0.000 0.239 49 G HA3 0.249 4.206 3.960 -0.005 0.000 0.239 49 G C 0.940 175.828 174.900 -0.019 0.000 1.252 49 G CA 0.403 45.495 45.100 -0.013 0.000 1.611 49 G HN 0.577 nan 8.290 nan 0.000 0.580 50 V N 0.063 119.965 119.914 -0.020 0.000 2.302 50 V HA -0.037 4.080 4.120 -0.005 0.000 0.243 50 V C 1.522 177.589 176.094 -0.046 0.000 1.036 50 V CA 1.435 63.720 62.300 -0.024 0.000 1.020 50 V CB -0.085 31.728 31.823 -0.016 0.000 0.657 50 V HN 0.390 nan 8.190 nan 0.000 0.453 51 V N -0.172 119.703 119.914 -0.065 0.000 2.394 51 V HA 0.380 4.497 4.120 -0.005 0.000 0.282 51 V C 0.451 176.455 176.094 -0.150 0.000 1.031 51 V CA -0.203 62.016 62.300 -0.136 0.000 0.881 51 V CB 1.484 33.196 31.823 -0.185 0.000 0.982 51 V HN 0.490 nan 8.190 nan 0.000 0.451 52 Q N 4.646 124.345 119.800 -0.167 0.000 2.384 52 Q HA 0.526 4.863 4.340 -0.005 0.000 0.207 52 Q C 0.833 176.743 176.000 -0.150 0.000 0.904 52 Q CA 0.554 56.284 55.803 -0.120 0.000 0.933 52 Q CB 1.164 29.856 28.738 -0.077 0.000 1.077 52 Q HN 1.154 nan 8.270 nan 0.000 0.522 53 G N -0.183 108.434 108.800 -0.305 0.000 2.320 53 G HA2 0.281 4.237 3.960 -0.005 0.000 0.297 53 G HA3 0.281 4.237 3.960 -0.005 0.000 0.297 53 G C -2.191 172.368 174.900 -0.568 0.000 1.344 53 G CA -0.952 43.983 45.100 -0.274 0.000 0.851 53 G HN 0.050 nan 8.290 nan 0.000 0.567 54 Y N -0.229 120.078 120.300 0.012 0.000 2.442 54 Y HA 0.786 5.333 4.550 -0.005 0.000 0.344 54 Y C 0.608 176.516 175.900 0.014 0.000 0.976 54 Y CA 0.098 58.205 58.100 0.013 0.000 1.040 54 Y CB 2.420 40.887 38.460 0.011 0.000 1.228 54 Y HN 1.203 nan 8.280 nan 0.000 0.451 55 S N 1.215 117.002 115.700 0.146 0.000 2.536 55 S HA 0.837 5.304 4.470 -0.005 0.000 0.271 55 S C -0.758 173.891 174.600 0.082 0.000 1.134 55 S CA -0.752 57.503 58.200 0.091 0.000 0.897 55 S CB 0.972 64.204 63.200 0.052 0.000 1.094 55 S HN 0.896 nan 8.310 nan 0.000 0.473 56 A N 1.640 124.498 122.820 0.064 0.000 2.371 56 A HA 0.669 4.986 4.320 -0.005 0.000 0.257 56 A C 0.175 177.785 177.584 0.044 0.000 1.089 56 A CA -0.362 51.705 52.037 0.050 0.000 0.794 56 A CB 0.092 19.114 19.000 0.038 0.000 1.029 56 A HN 0.735 nan 8.150 nan 0.000 0.488 57 R N 1.885 122.410 120.500 0.042 0.000 2.235 57 R HA 0.286 4.623 4.340 -0.005 0.000 0.338 57 R C -0.704 175.616 176.300 0.033 0.000 1.087 57 R CA -0.257 55.867 56.100 0.040 0.000 0.948 57 R CB 0.354 30.681 30.300 0.046 0.000 1.099 57 R HN 0.524 nan 8.270 nan 0.000 0.483 58 I N 2.616 123.204 120.570 0.030 0.000 2.371 58 I HA 0.027 4.194 4.170 -0.005 0.000 0.290 58 I C 0.520 176.650 176.117 0.023 0.000 1.028 58 I CA -0.839 60.474 61.300 0.022 0.000 1.345 58 I CB 0.620 38.633 38.000 0.021 0.000 1.407 58 I HN 0.497 nan 8.210 nan 0.000 0.501 59 N N 9.295 128.003 118.700 0.013 0.000 2.414 59 N HA 0.027 4.764 4.740 -0.005 0.000 0.268 59 N C -1.755 173.761 175.510 0.010 0.000 1.286 59 N CA -0.733 52.322 53.050 0.008 0.000 0.896 59 N CB 0.787 39.273 38.487 -0.002 0.000 1.093 59 N HN 0.301 nan 8.380 nan 0.000 0.480 60 P HA -0.100 nan 4.420 nan 0.000 0.217 60 P C 0.548 177.871 177.300 0.037 0.000 1.151 60 P CA 1.101 64.247 63.100 0.077 0.000 0.828 60 P CB 0.214 31.981 31.700 0.111 0.000 0.788 61 E N 0.325 120.534 120.200 0.014 0.000 2.058 61 E HA -0.198 4.148 4.350 -0.005 0.000 0.194 61 E C 2.124 178.704 176.600 -0.033 0.000 0.997 61 E CA 1.399 57.794 56.400 -0.007 0.000 0.801 61 E CB -0.909 28.781 29.700 -0.016 0.000 0.746 61 E HN 0.159 nan 8.360 nan 0.000 0.450 62 A N 1.617 124.417 122.820 -0.034 0.000 1.958 62 A HA -0.171 4.146 4.320 -0.005 0.000 0.221 62 A C 2.375 179.917 177.584 -0.070 0.000 1.178 62 A CA 1.797 53.809 52.037 -0.042 0.000 0.642 62 A CB -0.639 18.343 19.000 -0.030 0.000 0.816 62 A HN 0.178 nan 8.150 nan 0.000 0.453 63 V N -2.468 117.380 119.914 -0.110 0.000 3.499 63 V HA 0.492 4.609 4.120 -0.005 0.000 0.308 63 V C 1.435 177.363 176.094 -0.277 0.000 1.319 63 V CA 0.439 62.631 62.300 -0.181 0.000 1.194 63 V CB -1.116 30.577 31.823 -0.216 0.000 1.072 63 V HN 1.262 nan 8.190 nan 0.000 0.426 64 G N 0.472 109.159 108.800 -0.188 0.000 2.141 64 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.231 64 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.231 64 G C -0.076 174.779 174.900 -0.075 0.000 0.984 64 G CA -0.098 44.918 45.100 -0.141 0.000 0.660 64 G HN 0.595 nan 8.290 nan 0.000 0.525 65 H N 0.501 119.555 119.070 -0.027 0.000 2.821 65 H HA 0.483 5.036 4.556 -0.004 0.000 0.262 65 H C 1.560 176.865 175.328 -0.039 0.000 1.402 65 H CA -0.616 55.411 56.048 -0.034 0.000 1.293 65 H CB 0.283 30.022 29.762 -0.038 0.000 1.533 65 H HN 0.270 nan 8.280 nan 0.000 0.528 66 L N 1.805 123.077 121.223 0.081 0.000 2.529 66 L HA 0.177 4.514 4.340 -0.005 0.000 0.223 66 L C 0.491 177.362 176.870 0.001 0.000 1.113 66 L CA 0.564 55.419 54.840 0.025 0.000 0.861 66 L CB 0.674 42.739 42.059 0.010 0.000 1.012 66 L HN 0.266 nan 8.230 nan 0.000 0.461 67 L N 0.080 121.301 121.223 -0.003 0.000 2.372 67 L HA 0.431 4.768 4.340 -0.005 0.000 0.274 67 L C -0.779 176.048 176.870 -0.072 0.000 0.988 67 L CA -0.015 54.804 54.840 -0.035 0.000 0.833 67 L CB 2.079 44.122 42.059 -0.028 0.000 1.236 67 L HN -0.015 nan 8.230 nan 0.000 0.410 68 S N 2.577 118.217 115.700 -0.100 0.000 2.578 68 S HA 0.905 5.372 4.470 -0.005 0.000 0.301 68 S C -0.439 174.051 174.600 -0.184 0.000 1.091 68 S CA -0.560 57.542 58.200 -0.163 0.000 1.032 68 S CB 2.143 65.228 63.200 -0.191 0.000 1.064 68 S HN 0.717 nan 8.310 nan 0.000 0.508 69 A N 1.377 124.056 122.820 -0.235 0.000 2.572 69 A HA 0.791 5.108 4.320 -0.005 0.000 0.295 69 A C -1.471 175.932 177.584 -0.302 0.000 1.072 69 A CA -0.736 51.185 52.037 -0.193 0.000 0.691 69 A CB 0.700 19.654 19.000 -0.077 0.000 1.291 69 A HN 0.631 nan 8.150 nan 0.000 0.404 70 F N 0.818 120.773 119.950 0.008 0.000 2.396 70 F HA 0.527 5.052 4.527 -0.004 0.000 0.343 70 F C 0.241 176.053 175.800 0.020 0.000 1.104 70 F CA -0.261 57.752 58.000 0.022 0.000 1.161 70 F CB 1.876 40.889 39.000 0.022 0.000 1.146 70 F HN 0.231 nan 8.300 nan 0.000 0.522 71 V N 3.078 123.121 119.914 0.216 0.000 2.409 71 V HA 0.610 4.727 4.120 -0.005 0.000 0.290 71 V C -0.199 175.980 176.094 0.142 0.000 1.017 71 V CA -1.001 61.378 62.300 0.132 0.000 0.841 71 V CB 1.252 33.117 31.823 0.071 0.000 1.003 71 V HN 0.882 nan 8.190 nan 0.000 0.426 72 A N 6.832 129.720 122.820 0.115 0.000 2.301 72 A HA 0.904 5.221 4.320 -0.005 0.000 0.298 72 A C -0.335 177.304 177.584 0.091 0.000 1.185 72 A CA -0.381 51.715 52.037 0.099 0.000 0.830 72 A CB 0.368 19.404 19.000 0.060 0.000 1.112 72 A HN 1.052 nan 8.150 nan 0.000 0.508 73 I N -0.749 119.893 120.570 0.121 0.000 2.608 73 I HA 0.804 4.971 4.170 -0.005 0.000 0.295 73 I C -0.705 175.493 176.117 0.135 0.000 1.049 73 I CA -0.474 60.901 61.300 0.124 0.000 1.063 73 I CB 2.681 40.763 38.000 0.136 0.000 1.248 73 I HN 0.329 nan 8.210 nan 0.000 0.424 74 T N 4.836 119.449 114.554 0.098 0.000 2.881 74 T HA 0.446 4.793 4.350 -0.005 0.000 0.291 74 T C -2.709 172.040 174.700 0.082 0.000 0.990 74 T CA -1.115 61.030 62.100 0.076 0.000 0.976 74 T CB 1.771 70.659 68.868 0.034 0.000 0.970 74 T HN 0.440 nan 8.240 nan 0.000 0.438 75 P HA 0.168 nan 4.420 nan 0.000 0.265 75 P C 0.532 177.862 177.300 0.051 0.000 1.193 75 P CA -0.050 63.101 63.100 0.086 0.000 0.765 75 P CB 0.587 32.350 31.700 0.105 0.000 0.823 76 L N 1.207 122.455 121.223 0.041 0.000 2.270 76 L HA 0.067 4.403 4.340 -0.005 0.000 0.210 76 L C 0.862 177.747 176.870 0.024 0.000 1.104 76 L CA 1.147 56.005 54.840 0.029 0.000 0.804 76 L CB -0.094 41.980 42.059 0.025 0.000 0.937 76 L HN 0.357 nan 8.230 nan 0.000 0.450 77 D N -0.082 120.335 120.400 0.027 0.000 2.446 77 D HA 0.185 4.821 4.640 -0.005 0.000 0.251 77 D C -1.823 174.491 176.300 0.025 0.000 1.137 77 D CA -2.037 51.976 54.000 0.022 0.000 0.890 77 D CB 1.536 42.348 40.800 0.020 0.000 1.071 77 D HN -0.124 nan 8.370 nan 0.000 0.528 78 P HA -0.047 nan 4.420 nan 0.000 0.242 78 P C 0.959 178.270 177.300 0.018 0.000 1.197 78 P CA 0.395 63.508 63.100 0.021 0.000 0.765 78 P CB 0.178 31.886 31.700 0.014 0.000 0.936 79 S N -2.533 113.177 115.700 0.017 0.000 2.558 79 S HA 0.040 4.507 4.470 -0.005 0.000 0.217 79 S C 0.996 175.606 174.600 0.017 0.000 0.975 79 S CA -0.137 58.072 58.200 0.014 0.000 0.912 79 S CB -0.436 62.771 63.200 0.012 0.000 0.776 79 S HN 0.001 nan 8.310 nan 0.000 0.526 80 Q N 2.398 122.210 119.800 0.020 0.000 2.214 80 Q HA 0.509 4.846 4.340 -0.005 0.000 0.251 80 Q C -2.617 173.400 176.000 0.027 0.000 0.936 80 Q CA -2.439 53.377 55.803 0.022 0.000 0.894 80 Q CB 0.601 29.352 28.738 0.022 0.000 1.252 80 Q HN 0.247 nan 8.270 nan 0.000 0.448 81 P HA -0.042 nan 4.420 nan 0.000 0.267 81 P C -0.461 176.865 177.300 0.043 0.000 1.200 81 P CA 0.048 63.167 63.100 0.031 0.000 0.772 81 P CB 0.534 32.249 31.700 0.024 0.000 0.855 82 D N 2.186 122.622 120.400 0.060 0.000 2.500 82 D HA 0.071 4.708 4.640 -0.005 0.000 0.219 82 D C -0.356 175.995 176.300 0.085 0.000 1.137 82 D CA -0.267 53.791 54.000 0.097 0.000 0.946 82 D CB -0.215 40.664 40.800 0.132 0.000 1.022 82 D HN 0.236 nan 8.370 nan 0.000 0.518 83 D N 1.605 122.024 120.400 0.031 0.000 2.696 83 D HA 0.163 4.799 4.640 -0.005 0.000 0.269 83 D C 1.194 177.441 176.300 -0.087 0.000 1.319 83 D CA -0.486 53.505 54.000 -0.014 0.000 0.826 83 D CB 0.303 41.101 40.800 -0.004 0.000 1.086 83 D HN 0.187 nan 8.370 nan 0.000 0.481 84 A N 1.257 123.973 122.820 -0.174 0.000 1.930 84 A HA 0.015 4.332 4.320 -0.005 0.000 0.217 84 A C -0.248 177.148 177.584 -0.314 0.000 1.175 84 A CA 1.016 52.904 52.037 -0.249 0.000 0.627 84 A CB -1.071 17.731 19.000 -0.331 0.000 0.815 84 A HN 0.255 nan 8.150 nan 0.000 0.443 85 P HA -0.101 nan 4.420 nan 0.000 0.216 85 P C 1.717 178.918 177.300 -0.165 0.000 1.153 85 P CA 1.898 64.810 63.100 -0.314 0.000 0.848 85 P CB -0.081 31.445 31.700 -0.289 0.000 0.787 86 A N -0.372 122.380 122.820 -0.114 0.000 1.930 86 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 86 A C 2.280 179.852 177.584 -0.019 0.000 1.175 86 A CA 1.425 53.431 52.037 -0.051 0.000 0.627 86 A CB -1.075 17.907 19.000 -0.030 0.000 0.815 86 A HN 0.002 nan 8.150 nan 0.000 0.443 87 R N -0.700 119.781 120.500 -0.031 0.000 2.120 87 R HA 0.043 4.380 4.340 -0.005 0.000 0.234 87 R C 1.282 177.586 176.300 0.007 0.000 1.123 87 R CA 1.157 57.270 56.100 0.022 0.000 0.975 87 R CB -0.278 30.023 30.300 0.003 0.000 0.866 87 R HN 0.524 nan 8.270 nan 0.000 0.446 88 L N -0.364 120.791 121.223 -0.114 0.000 2.607 88 L HA 0.148 4.485 4.340 -0.005 0.000 0.228 88 L C 1.778 178.490 176.870 -0.263 0.000 1.123 88 L CA 0.028 54.724 54.840 -0.240 0.000 0.890 88 L CB 0.022 41.965 42.059 -0.194 0.000 1.103 88 L HN 0.169 nan 8.230 nan 0.000 0.468 89 E N 0.997 121.119 120.200 -0.129 0.000 2.153 89 E HA -0.260 4.086 4.350 -0.005 0.000 0.194 89 E C 1.877 178.441 176.600 -0.059 0.000 0.988 89 E CA 1.667 58.019 56.400 -0.080 0.000 0.811 89 E CB 0.125 29.811 29.700 -0.025 0.000 0.746 89 E HN 0.779 nan 8.360 nan 0.000 0.466 90 H N -1.053 117.993 119.070 -0.039 0.000 2.548 90 H HA 0.144 4.697 4.556 -0.005 0.000 0.268 90 H C 0.470 175.782 175.328 -0.028 0.000 0.975 90 H CA 0.052 56.083 56.048 -0.029 0.000 1.195 90 H CB -0.429 29.318 29.762 -0.025 0.000 1.397 90 H HN 0.017 nan 8.280 nan 0.000 0.572 91 I N 2.557 122.796 120.570 -0.552 0.000 2.421 91 I HA 0.020 4.187 4.170 -0.005 0.000 0.291 91 I C 0.478 176.508 176.117 -0.144 0.000 1.089 91 I CA 0.062 61.173 61.300 -0.315 0.000 1.354 91 I CB 1.080 38.867 38.000 -0.356 0.000 1.413 91 I HN 0.360 nan 8.210 nan 0.000 0.513 92 E N 4.804 124.963 120.200 -0.069 0.000 2.274 92 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 92 E C 1.211 177.776 176.600 -0.059 0.000 0.996 92 E CA 0.561 56.936 56.400 -0.042 0.000 0.840 92 E CB 0.005 29.704 29.700 -0.001 0.000 0.772 92 E HN 0.700 nan 8.360 nan 0.000 0.491 93 E N 1.575 121.727 120.200 -0.081 0.000 2.427 93 E HA -0.062 4.285 4.350 -0.005 0.000 0.196 93 E C 1.142 177.662 176.600 -0.133 0.000 1.028 93 E CA 0.243 56.569 56.400 -0.123 0.000 0.864 93 E CB -0.429 29.191 29.700 -0.133 0.000 0.813 93 E HN 0.179 nan 8.360 nan 0.000 0.514 94 V N 2.138 121.983 119.914 -0.115 0.000 2.397 94 V HA 0.016 4.132 4.120 -0.005 0.000 0.262 94 V C 1.213 177.250 176.094 -0.096 0.000 1.047 94 V CA 0.127 62.363 62.300 -0.107 0.000 1.003 94 V CB 0.635 32.394 31.823 -0.106 0.000 1.037 94 V HN 0.182 nan 8.190 nan 0.000 0.480 95 E N 4.599 124.745 120.200 -0.090 0.000 2.158 95 E HA 0.052 4.399 4.350 -0.005 0.000 0.191 95 E C 0.467 177.020 176.600 -0.078 0.000 0.982 95 E CA 0.757 57.114 56.400 -0.072 0.000 0.823 95 E CB 0.329 29.991 29.700 -0.064 0.000 0.766 95 E HN 0.762 nan 8.360 nan 0.000 0.468 96 S N -1.212 114.434 115.700 -0.090 0.000 2.541 96 S HA 0.431 4.898 4.470 -0.005 0.000 0.271 96 S C -1.747 172.722 174.600 -0.219 0.000 1.133 96 S CA -0.839 57.246 58.200 -0.191 0.000 0.876 96 S CB 1.989 65.116 63.200 -0.122 0.000 1.105 96 S HN 0.266 nan 8.310 nan 0.000 0.470 97 C N 3.653 122.710 119.300 -0.404 0.000 2.516 97 C HA 0.765 5.222 4.460 -0.005 0.000 0.338 97 C C -1.978 172.801 174.990 -0.351 0.000 1.132 97 C CA -0.467 58.404 59.018 -0.246 0.000 1.310 97 C CB -0.768 26.874 27.740 -0.163 0.000 1.898 97 C HN 0.880 nan 8.230 nan 0.000 0.452 98 Y N 3.649 124.025 120.300 0.127 0.000 2.446 98 Y HA 0.598 5.145 4.550 -0.005 0.000 0.345 98 Y C 0.730 176.761 175.900 0.219 0.000 0.984 98 Y CA -0.490 57.690 58.100 0.133 0.000 1.058 98 Y CB 1.925 40.436 38.460 0.085 0.000 1.220 98 Y HN 0.721 nan 8.280 nan 0.000 0.455 99 S N 1.100 117.002 115.700 0.337 0.000 2.646 99 S HA 0.839 5.306 4.470 -0.005 0.000 0.276 99 S C -0.757 173.873 174.600 0.051 0.000 1.222 99 S CA -0.620 57.655 58.200 0.124 0.000 1.014 99 S CB 1.817 65.035 63.200 0.031 0.000 0.991 99 S HN 0.472 nan 8.310 nan 0.000 0.533 100 V N 0.192 120.066 119.914 -0.068 0.000 3.087 100 V HA 0.719 4.836 4.120 -0.005 0.000 0.306 100 V C -0.804 175.240 176.094 -0.084 0.000 1.187 100 V CA -0.696 61.572 62.300 -0.053 0.000 0.999 100 V CB 2.318 34.118 31.823 -0.039 0.000 1.049 100 V HN 1.252 nan 8.190 nan 0.000 0.431 101 A N 2.538 125.318 122.820 -0.066 0.000 2.444 101 A HA 0.897 5.214 4.320 -0.005 0.000 0.332 101 A C 0.342 177.889 177.584 -0.061 0.000 1.430 101 A CA 0.555 52.554 52.037 -0.063 0.000 0.975 101 A CB 0.200 19.171 19.000 -0.049 0.000 1.147 101 A HN 1.482 nan 8.150 nan 0.000 0.524 102 G N 0.712 109.473 108.800 -0.064 0.000 2.696 102 G HA2 0.337 4.294 3.960 -0.005 0.000 0.151 102 G HA3 0.337 4.294 3.960 -0.005 0.000 0.151 102 G C 0.238 175.108 174.900 -0.050 0.000 1.197 102 G CA 0.059 45.125 45.100 -0.056 0.000 1.053 102 G HN 0.380 nan 8.290 nan 0.000 0.546 103 E N 0.203 120.377 120.200 -0.043 0.000 2.086 103 E HA 0.293 4.640 4.350 -0.005 0.000 0.190 103 E C 1.389 177.968 176.600 -0.035 0.000 0.975 103 E CA 0.707 57.087 56.400 -0.034 0.000 0.813 103 E CB 0.229 29.914 29.700 -0.024 0.000 0.768 103 E HN 0.476 nan 8.360 nan 0.000 0.457 104 A N 1.110 123.908 122.820 -0.036 0.000 2.271 104 A HA 0.294 4.611 4.320 -0.005 0.000 0.288 104 A C 1.086 178.614 177.584 -0.094 0.000 1.094 104 A CA -0.370 51.646 52.037 -0.035 0.000 0.828 104 A CB 1.098 20.099 19.000 0.001 0.000 1.091 104 A HN 0.036 nan 8.150 nan 0.000 0.493 105 S N -1.085 114.528 115.700 -0.145 0.000 2.439 105 S HA 0.177 4.644 4.470 -0.005 0.000 0.224 105 S C -0.431 173.768 174.600 -0.669 0.000 1.029 105 S CA 0.946 58.893 58.200 -0.421 0.000 0.946 105 S CB -0.219 62.685 63.200 -0.493 0.000 0.797 105 S HN 0.618 nan 8.310 nan 0.000 0.504 106 Y N -0.358 119.964 120.300 0.038 0.000 2.553 106 Y HA 0.653 5.201 4.550 -0.004 0.000 0.347 106 Y C -0.582 175.365 175.900 0.077 0.000 1.019 106 Y CA -1.197 56.941 58.100 0.062 0.000 1.032 106 Y CB 1.315 39.805 38.460 0.051 0.000 1.284 106 Y HN -0.281 nan 8.280 nan 0.000 0.466 107 V N 3.844 123.932 119.914 0.291 0.000 2.540 107 V HA 0.499 4.616 4.120 -0.005 0.000 0.302 107 V C -0.583 175.712 176.094 0.335 0.000 1.035 107 V CA -0.835 61.622 62.300 0.262 0.000 0.873 107 V CB 1.718 33.648 31.823 0.178 0.000 0.992 107 V HN 0.560 nan 8.190 nan 0.000 0.428 108 L N 4.874 126.254 121.223 0.261 0.000 2.334 108 L HA 0.654 4.991 4.340 -0.005 0.000 0.273 108 L C -0.807 176.196 176.870 0.222 0.000 1.013 108 L CA -0.839 54.109 54.840 0.180 0.000 0.816 108 L CB 1.895 44.000 42.059 0.075 0.000 1.278 108 L HN 0.446 nan 8.230 nan 0.000 0.431 109 L N 2.726 124.033 121.223 0.140 0.000 2.322 109 L HA 0.732 5.069 4.340 -0.005 0.000 0.281 109 L C -0.894 175.929 176.870 -0.079 0.000 1.014 109 L CA -0.238 54.601 54.840 -0.002 0.000 0.815 109 L CB 1.833 43.896 42.059 0.007 0.000 1.247 109 L HN 0.313 nan 8.230 nan 0.000 0.421 110 V N 5.540 125.369 119.914 -0.142 0.000 2.789 110 V HA 0.714 4.831 4.120 -0.005 0.000 0.311 110 V C -0.663 175.311 176.094 -0.200 0.000 1.073 110 V CA -0.684 61.530 62.300 -0.144 0.000 0.921 110 V CB 2.336 34.099 31.823 -0.099 0.000 1.009 110 V HN 0.816 nan 8.190 nan 0.000 0.426 111 R N 2.905 123.251 120.500 -0.257 0.000 2.673 111 R HA 0.892 5.229 4.340 -0.005 0.000 0.281 111 R C -1.757 174.302 176.300 -0.401 0.000 0.991 111 R CA -0.687 55.197 56.100 -0.360 0.000 0.896 111 R CB 2.523 32.508 30.300 -0.525 0.000 1.201 111 R HN 0.436 nan 8.270 nan 0.000 0.457 112 V N 0.333 120.105 119.914 -0.236 0.000 3.242 112 V HA 0.347 4.464 4.120 -0.005 0.000 0.298 112 V C 0.154 176.273 176.094 0.043 0.000 1.352 112 V CA -0.254 61.998 62.300 -0.081 0.000 1.052 112 V CB 2.221 33.999 31.823 -0.075 0.000 1.101 112 V HN 0.950 nan 8.190 nan 0.000 0.446 113 A N 1.886 124.751 122.820 0.074 0.000 2.016 113 A HA 0.441 4.758 4.320 -0.005 0.000 0.217 113 A C 0.761 178.365 177.584 0.033 0.000 1.162 113 A CA 1.351 53.433 52.037 0.075 0.000 0.662 113 A CB -0.190 18.844 19.000 0.057 0.000 0.812 113 A HN 1.646 nan 8.150 nan 0.000 0.450 114 S N -4.655 111.054 115.700 0.015 0.000 2.643 114 S HA 0.563 5.030 4.470 -0.005 0.000 0.266 114 S C 0.641 175.239 174.600 -0.003 0.000 1.130 114 S CA 0.064 58.266 58.200 0.004 0.000 0.817 114 S CB 0.706 63.910 63.200 0.005 0.000 1.107 114 S HN 1.115 nan 8.310 nan 0.000 0.471 115 A N 0.938 123.756 122.820 -0.004 0.000 1.933 115 A HA -0.005 4.312 4.320 -0.005 0.000 0.218 115 A C 2.121 179.702 177.584 -0.004 0.000 1.175 115 A CA 1.780 53.814 52.037 -0.005 0.000 0.628 115 A CB -0.800 18.198 19.000 -0.003 0.000 0.814 115 A HN 0.814 nan 8.150 nan 0.000 0.444 116 R N -0.686 119.814 120.500 -0.001 0.000 2.090 116 R HA 0.007 4.344 4.340 -0.005 0.000 0.228 116 R C 2.294 178.593 176.300 -0.001 0.000 1.110 116 R CA 1.150 57.249 56.100 -0.000 0.000 0.973 116 R CB -0.329 29.971 30.300 0.001 0.000 0.869 116 R HN 0.454 nan 8.270 nan 0.000 0.440 117 A N 0.715 123.535 122.820 -0.001 0.000 1.972 117 A HA -0.148 4.169 4.320 -0.005 0.000 0.219 117 A C 1.952 179.530 177.584 -0.010 0.000 1.169 117 A CA 1.010 53.046 52.037 -0.002 0.000 0.635 117 A CB -0.448 18.554 19.000 0.004 0.000 0.810 117 A HN 0.357 nan 8.150 nan 0.000 0.446 118 L N 0.100 121.315 121.223 -0.013 0.000 2.056 118 L HA -0.137 4.200 4.340 -0.005 0.000 0.207 118 L C 2.258 179.121 176.870 -0.012 0.000 1.078 118 L CA 2.621 57.450 54.840 -0.019 0.000 0.749 118 L CB -0.604 41.442 42.059 -0.022 0.000 0.901 118 L HN 0.600 nan 8.230 nan 0.000 0.433 119 E N -0.716 119.481 120.200 -0.006 0.000 2.049 119 E HA -0.299 4.047 4.350 -0.005 0.000 0.198 119 E C 1.885 178.483 176.600 -0.003 0.000 1.007 119 E CA 1.797 58.196 56.400 -0.003 0.000 0.809 119 E CB -0.212 29.488 29.700 -0.000 0.000 0.749 119 E HN 0.581 nan 8.360 nan 0.000 0.450 120 D N 0.168 120.567 120.400 -0.003 0.000 2.092 120 D HA -0.187 4.450 4.640 -0.005 0.000 0.193 120 D C 2.165 178.461 176.300 -0.006 0.000 0.994 120 D CA 1.142 55.141 54.000 -0.002 0.000 0.828 120 D CB -0.158 40.642 40.800 -0.001 0.000 0.963 120 D HN 0.182 nan 8.370 nan 0.000 0.450 121 L N 1.126 122.342 121.223 -0.012 0.000 2.042 121 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 121 L C 2.407 179.266 176.870 -0.018 0.000 1.076 121 L CA 1.349 56.176 54.840 -0.021 0.000 0.749 121 L CB -0.582 41.456 42.059 -0.035 0.000 0.893 121 L HN 0.048 nan 8.230 nan 0.000 0.432 122 L N -0.986 120.229 121.223 -0.012 0.000 2.042 122 L HA -0.266 4.071 4.340 -0.005 0.000 0.210 122 L C 2.674 179.543 176.870 -0.001 0.000 1.076 122 L CA 1.797 56.634 54.840 -0.005 0.000 0.749 122 L CB -0.570 41.490 42.059 0.001 0.000 0.893 122 L HN 0.436 nan 8.230 nan 0.000 0.432 123 Q N 0.205 120.005 119.800 0.000 0.000 2.084 123 Q HA -0.249 4.088 4.340 -0.005 0.000 0.202 123 Q C 2.297 178.299 176.000 0.004 0.000 0.978 123 Q CA 1.567 57.372 55.803 0.003 0.000 0.844 123 Q CB -0.030 28.710 28.738 0.004 0.000 0.898 123 Q HN 0.244 nan 8.270 nan 0.000 0.426 124 R N -0.043 120.457 120.500 0.001 0.000 2.091 124 R HA -0.147 4.190 4.340 -0.005 0.000 0.238 124 R C 2.093 178.391 176.300 -0.004 0.000 1.136 124 R CA 1.786 57.887 56.100 0.003 0.000 0.959 124 R CB -0.322 29.978 30.300 -0.001 0.000 0.856 124 R HN 0.382 nan 8.270 nan 0.000 0.437 125 I N 0.312 120.872 120.570 -0.016 0.000 2.226 125 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 125 I C 2.536 178.649 176.117 -0.006 0.000 1.100 125 I CA 1.407 62.694 61.300 -0.022 0.000 1.374 125 I CB -0.276 37.709 38.000 -0.025 0.000 1.057 125 I HN 0.224 nan 8.210 nan 0.000 0.413 126 R N 0.305 120.807 120.500 0.003 0.000 2.073 126 R HA -0.146 4.191 4.340 -0.005 0.000 0.234 126 R C 2.461 178.769 176.300 0.012 0.000 1.134 126 R CA 2.183 58.289 56.100 0.011 0.000 0.952 126 R CB -0.756 29.551 30.300 0.012 0.000 0.850 126 R HN 0.518 nan 8.270 nan 0.000 0.433 127 T N -1.860 112.701 114.554 0.012 0.000 2.857 127 T HA -0.133 4.214 4.350 -0.005 0.000 0.266 127 T C 2.131 176.842 174.700 0.020 0.000 1.048 127 T CA 1.629 63.738 62.100 0.015 0.000 1.139 127 T CB -0.505 68.371 68.868 0.015 0.000 0.874 127 T HN 0.305 nan 8.240 nan 0.000 0.455 128 T N 1.583 116.151 114.554 0.024 0.000 2.737 128 T HA 0.295 4.642 4.350 -0.005 0.000 0.265 128 T C 0.971 175.686 174.700 0.026 0.000 1.038 128 T CA 0.736 62.859 62.100 0.038 0.000 1.144 128 T CB -0.786 68.129 68.868 0.077 0.000 0.866 128 T HN 0.662 nan 8.240 nan 0.000 0.434 129 A N 1.384 124.208 122.820 0.007 0.000 2.256 129 A HA 0.560 4.877 4.320 -0.005 0.000 0.318 129 A C 0.164 177.755 177.584 0.011 0.000 1.103 129 A CA -0.748 51.287 52.037 -0.003 0.000 0.860 129 A CB 0.424 19.406 19.000 -0.031 0.000 1.182 129 A HN 0.658 nan 8.150 nan 0.000 0.501 130 N N 0.297 119.009 118.700 0.020 0.000 2.898 130 N HA 0.410 5.147 4.740 -0.005 0.000 0.245 130 N C -1.090 174.439 175.510 0.033 0.000 1.185 130 N CA -0.183 52.882 53.050 0.024 0.000 0.879 130 N CB 0.683 39.183 38.487 0.022 0.000 1.157 130 N HN 0.628 nan 8.380 nan 0.000 0.503 131 V N 0.181 120.115 119.914 0.033 0.000 3.078 131 V HA 0.680 4.797 4.120 -0.005 0.000 0.311 131 V C -0.302 175.814 176.094 0.037 0.000 1.138 131 V CA -1.296 61.031 62.300 0.046 0.000 1.007 131 V CB 1.710 33.569 31.823 0.061 0.000 1.045 131 V HN 0.519 nan 8.190 nan 0.000 0.432 132 R N 0.872 121.396 120.500 0.040 0.000 2.500 132 R HA 0.819 5.156 4.340 -0.005 0.000 0.277 132 R C -0.233 176.091 176.300 0.039 0.000 1.026 132 R CA 0.094 56.213 56.100 0.033 0.000 1.058 132 R CB 1.404 31.720 30.300 0.027 0.000 1.078 132 R HN 0.962 nan 8.270 nan 0.000 0.509 133 T N -0.719 113.855 114.554 0.033 0.000 2.887 133 T HA 0.487 4.834 4.350 -0.005 0.000 0.288 133 T C -0.531 174.190 174.700 0.035 0.000 1.021 133 T CA -1.135 60.988 62.100 0.038 0.000 1.000 133 T CB 1.732 70.618 68.868 0.031 0.000 1.034 133 T HN 0.780 nan 8.240 nan 0.000 0.467 134 R N 1.528 122.054 120.500 0.043 0.000 2.514 134 R HA 0.583 4.919 4.340 -0.005 0.000 0.296 134 R C -1.246 175.086 176.300 0.053 0.000 1.012 134 R CA -0.461 55.662 56.100 0.039 0.000 0.897 134 R CB 1.467 31.787 30.300 0.033 0.000 1.184 134 R HN 0.872 nan 8.270 nan 0.000 0.440 135 S N 1.976 117.705 115.700 0.049 0.000 2.537 135 S HA 0.505 4.972 4.470 -0.005 0.000 0.301 135 S C -0.686 173.957 174.600 0.071 0.000 1.092 135 S CA -0.809 57.429 58.200 0.065 0.000 1.048 135 S CB 2.085 65.311 63.200 0.043 0.000 1.053 135 S HN 0.531 nan 8.310 nan 0.000 0.501 136 T N 2.546 117.168 114.554 0.114 0.000 2.809 136 T HA 0.423 4.770 4.350 -0.005 0.000 0.296 136 T C 0.094 174.862 174.700 0.113 0.000 1.015 136 T CA -0.407 61.770 62.100 0.128 0.000 0.954 136 T CB 0.082 69.063 68.868 0.188 0.000 0.950 136 T HN 0.515 nan 8.240 nan 0.000 0.450 137 I N 3.874 124.480 120.570 0.060 0.000 2.556 137 I HA 0.219 4.386 4.170 -0.005 0.000 0.284 137 I C 0.366 176.498 176.117 0.024 0.000 1.114 137 I CA -0.346 60.966 61.300 0.019 0.000 1.418 137 I CB 0.604 38.607 38.000 0.005 0.000 1.394 137 I HN 0.469 nan 8.210 nan 0.000 0.552 138 I N 6.995 127.544 120.570 -0.035 0.000 2.416 138 I HA 0.059 4.226 4.170 -0.005 0.000 0.288 138 I C 0.967 177.065 176.117 -0.031 0.000 1.051 138 I CA -0.014 61.265 61.300 -0.035 0.000 1.375 138 I CB 1.005 38.925 38.000 -0.134 0.000 1.407 138 I HN 0.592 nan 8.210 nan 0.000 0.516 139 L N 4.794 126.013 121.223 -0.008 0.000 2.408 139 L HA 0.251 4.588 4.340 -0.005 0.000 0.215 139 L C 0.313 177.138 176.870 -0.074 0.000 1.081 139 L CA 0.382 55.208 54.840 -0.023 0.000 0.840 139 L CB -0.141 41.924 42.059 0.010 0.000 1.002 139 L HN 0.637 nan 8.230 nan 0.000 0.468 140 N N -1.385 117.250 118.700 -0.109 0.000 2.647 140 N HA 0.158 4.895 4.740 -0.005 0.000 0.259 140 N C -1.259 174.065 175.510 -0.311 0.000 1.098 140 N CA -0.256 52.630 53.050 -0.274 0.000 0.984 140 N CB 1.671 39.887 38.487 -0.452 0.000 1.683 140 N HN -0.271 nan 8.380 nan 0.000 0.501 141 T N 3.572 117.941 114.554 -0.309 0.000 2.744 141 T HA 0.335 4.681 4.350 -0.005 0.000 0.291 141 T C 0.879 175.373 174.700 -0.343 0.000 0.957 141 T CA -0.122 61.848 62.100 -0.215 0.000 1.002 141 T CB 0.238 69.041 68.868 -0.108 0.000 0.919 141 T HN 0.379 nan 8.240 nan 0.000 0.468 142 F N 1.643 121.518 119.950 -0.125 0.000 2.270 142 F HA 0.207 4.730 4.527 -0.007 0.000 0.295 142 F C 0.415 176.265 175.800 0.083 0.000 1.087 142 F CA 0.178 58.134 58.000 -0.074 0.000 1.365 142 F CB 0.173 39.074 39.000 -0.164 0.000 1.056 142 F HN 0.642 nan 8.300 nan 0.000 0.506 143 Y N -3.768 116.643 120.300 0.185 0.000 2.662 143 Y HA 0.574 5.122 4.550 -0.003 0.000 0.334 143 Y C -0.675 175.285 175.900 0.101 0.000 1.185 143 Y CA -2.042 56.126 58.100 0.114 0.000 1.074 143 Y CB 0.859 39.383 38.460 0.107 0.000 1.330 143 Y HN -0.318 nan 8.280 nan 0.000 0.458 144 S N 0.520 116.358 115.700 0.230 0.000 2.537 144 S HA 0.405 4.872 4.470 -0.005 0.000 0.270 144 S C -1.363 173.331 174.600 0.156 0.000 1.142 144 S CA -0.406 57.879 58.200 0.143 0.000 0.870 144 S CB 0.801 64.056 63.200 0.092 0.000 1.112 144 S HN 0.932 nan 8.310 nan 0.000 0.466 145 D N 1.912 122.393 120.400 0.134 0.000 2.713 145 D HA -0.166 4.470 4.640 -0.005 0.000 0.231 145 D C -0.395 175.975 176.300 0.117 0.000 1.173 145 D CA 0.701 54.771 54.000 0.117 0.000 0.628 145 D CB -0.838 40.017 40.800 0.092 0.000 1.033 145 D HN 0.523 nan 8.370 nan 0.000 0.419 146 R N 1.272 121.858 120.500 0.143 0.000 2.441 146 R HA 0.119 4.456 4.340 -0.005 0.000 0.300 146 R C 0.576 176.943 176.300 0.111 0.000 1.284 146 R CA 0.004 56.172 56.100 0.114 0.000 1.069 146 R CB 0.209 30.571 30.300 0.104 0.000 1.087 146 R HN 0.304 nan 8.270 nan 0.000 0.519 147 Q N 1.961 121.819 119.800 0.096 0.000 2.289 147 Q HA -0.013 4.324 4.340 -0.005 0.000 0.273 147 Q C -0.341 175.734 176.000 0.124 0.000 1.029 147 Q CA 0.287 56.148 55.803 0.096 0.000 0.896 147 Q CB 0.600 29.374 28.738 0.060 0.000 1.182 147 Q HN 0.392 nan 8.270 nan 0.000 0.385 148 H N 2.543 121.629 119.070 0.026 0.000 2.519 148 H HA 0.392 4.945 4.556 -0.005 0.000 0.316 148 H C -1.384 173.952 175.328 0.015 0.000 1.065 148 H CA -0.740 55.319 56.048 0.018 0.000 1.264 148 H CB 0.419 30.191 29.762 0.018 0.000 1.413 148 H HN 0.467 nan 8.280 nan 0.000 0.465 149 I N 8.561 128.911 120.570 -0.366 0.000 2.359 149 I HA 0.263 4.430 4.170 -0.005 0.000 0.284 149 I C -1.798 174.010 176.117 -0.515 0.000 1.018 149 I CA -1.689 59.410 61.300 -0.335 0.000 1.173 149 I CB 1.049 38.967 38.000 -0.136 0.000 1.326 149 I HN 0.676 nan 8.210 nan 0.000 0.462 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 150 P CB 0.000 31.619 31.700 -0.136 0.000 0.726