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 3f1h_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 K N 2.185 122.598 120.400 0.023 0.000 2.249 2 K HA 0.751 5.071 4.320 0.000 0.000 0.280 2 K C -0.242 176.368 176.600 0.017 0.000 1.033 2 K CA -0.346 55.953 56.287 0.020 0.000 0.946 2 K CB 0.857 33.366 32.500 0.015 0.000 1.005 2 K HN 0.447 nan 8.250 nan 0.000 0.469 3 V N -0.325 119.600 119.914 0.018 0.000 2.932 3 V HA 0.523 4.643 4.120 0.000 0.000 0.307 3 V C -0.901 175.199 176.094 0.009 0.000 1.147 3 V CA -1.153 61.153 62.300 0.010 0.000 0.951 3 V CB 1.822 33.650 31.823 0.007 0.000 1.031 3 V HN 0.658 nan 8.190 nan 0.000 0.426 4 I N 5.466 126.037 120.570 0.002 0.000 2.307 4 I HA 0.501 4.671 4.170 0.000 0.000 0.287 4 I C -0.146 175.969 176.117 -0.004 0.000 1.054 4 I CA -0.395 60.906 61.300 0.001 0.000 1.218 4 I CB 0.683 38.682 38.000 -0.001 0.000 1.398 4 I HN 0.788 nan 8.210 nan 0.000 0.475 5 L N 6.158 127.381 121.223 -0.000 0.000 2.290 5 L HA 0.457 4.797 4.340 0.000 0.000 0.284 5 L C 0.155 177.021 176.870 -0.006 0.000 1.078 5 L CA -0.770 54.067 54.840 -0.006 0.000 0.815 5 L CB 1.008 43.071 42.059 0.005 0.000 1.162 5 L HN 0.713 nan 8.230 nan 0.000 0.435 6 L N 0.178 121.392 121.223 -0.014 0.000 2.862 6 L HA 0.559 4.899 4.340 0.000 0.000 0.240 6 L C -0.094 176.769 176.870 -0.011 0.000 1.283 6 L CA 0.079 54.912 54.840 -0.013 0.000 1.117 6 L CB -0.596 41.452 42.059 -0.018 0.000 1.444 6 L HN 0.817 nan 8.230 nan 0.000 0.456 7 E N 0.665 120.862 120.200 -0.004 0.000 2.422 7 E HA 0.407 4.757 4.350 0.000 0.000 0.289 7 E C -2.883 173.725 176.600 0.014 0.000 0.985 7 E CA -1.474 54.926 56.400 0.000 0.000 0.812 7 E CB 2.325 32.021 29.700 -0.007 0.000 1.226 7 E HN -0.063 nan 8.360 nan 0.000 0.419 8 P HA 0.232 nan 4.420 nan 0.000 0.271 8 P C -0.775 176.547 177.300 0.037 0.000 1.218 8 P CA -0.030 63.085 63.100 0.025 0.000 0.780 8 P CB 0.658 32.369 31.700 0.019 0.000 0.901 9 L N 1.819 123.071 121.223 0.047 0.000 2.482 9 L HA 0.232 4.572 4.340 0.000 0.000 0.263 9 L C 1.479 178.384 176.870 0.058 0.000 0.957 9 L CA -0.795 54.085 54.840 0.068 0.000 0.836 9 L CB 2.293 44.411 42.059 0.099 0.000 1.324 9 L HN 0.241 nan 8.230 nan 0.000 0.406 10 E N 1.108 121.342 120.200 0.056 0.000 2.051 10 E HA -0.175 4.175 4.350 0.000 0.000 0.192 10 E C 1.093 177.715 176.600 0.037 0.000 0.991 10 E CA 1.180 57.603 56.400 0.039 0.000 0.799 10 E CB -0.114 29.606 29.700 0.033 0.000 0.748 10 E HN 0.657 nan 8.360 nan 0.000 0.449 11 N N 0.594 119.324 118.700 0.050 0.000 2.013 11 N HA -0.124 4.616 4.740 0.000 0.000 0.195 11 N C 1.498 177.039 175.510 0.052 0.000 1.051 11 N CA 1.075 54.148 53.050 0.039 0.000 0.851 11 N CB 0.038 38.557 38.487 0.054 0.000 1.044 11 N HN 0.034 nan 8.380 nan 0.000 0.422 12 L N -0.946 120.330 121.223 0.088 0.000 2.338 12 L HA 0.343 4.683 4.340 0.000 0.000 0.202 12 L C 1.552 178.455 176.870 0.055 0.000 1.208 12 L CA 1.092 55.982 54.840 0.084 0.000 2.369 12 L CB -1.383 40.747 42.059 0.118 0.000 2.113 12 L HN 0.246 nan 8.230 nan 0.000 1.047 13 G N -1.670 107.161 108.800 0.052 0.000 2.815 13 G HA2 0.360 4.320 3.960 0.000 0.000 0.305 13 G HA3 0.360 4.320 3.960 0.000 0.000 0.305 13 G C -1.439 173.479 174.900 0.031 0.000 1.277 13 G CA -0.382 44.740 45.100 0.036 0.000 0.795 13 G HN 0.208 nan 8.290 nan 0.000 0.528 14 D N -0.416 119.998 120.400 0.023 0.000 2.411 14 D HA 0.400 5.040 4.640 0.000 0.000 0.251 14 D C 0.957 177.267 176.300 0.016 0.000 1.201 14 D CA -0.166 53.844 54.000 0.018 0.000 0.996 14 D CB 1.447 42.255 40.800 0.014 0.000 1.101 14 D HN 0.140 nan 8.370 nan 0.000 0.504 15 V N 0.146 120.067 119.914 0.011 0.000 3.061 15 V HA 0.234 4.354 4.120 0.000 0.000 0.306 15 V C 1.745 177.843 176.094 0.007 0.000 1.118 15 V CA 0.762 63.066 62.300 0.007 0.000 1.231 15 V CB 0.356 32.181 31.823 0.004 0.000 0.956 15 V HN 0.897 nan 8.190 nan 0.000 0.499 16 G N 2.135 110.938 108.800 0.005 0.000 2.200 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 16 G C 0.255 175.159 174.900 0.007 0.000 0.993 16 G CA 0.820 45.922 45.100 0.004 0.000 0.701 16 G HN 0.876 nan 8.290 nan 0.000 0.524 17 Q N -0.312 119.495 119.800 0.011 0.000 2.243 17 Q HA 0.531 4.871 4.340 0.000 0.000 0.252 17 Q C -0.058 175.951 176.000 0.015 0.000 0.909 17 Q CA -0.688 55.123 55.803 0.013 0.000 0.922 17 Q CB 1.358 30.106 28.738 0.017 0.000 1.215 17 Q HN 0.123 nan 8.270 nan 0.000 0.427 18 V N 5.149 125.071 119.914 0.014 0.000 2.372 18 V HA 0.253 4.373 4.120 0.000 0.000 0.261 18 V C -0.450 175.655 176.094 0.019 0.000 1.055 18 V CA -0.190 62.119 62.300 0.015 0.000 0.930 18 V CB 1.057 32.887 31.823 0.012 0.000 1.031 18 V HN 0.539 nan 8.190 nan 0.000 0.479 19 V N 5.321 125.251 119.914 0.026 0.000 2.638 19 V HA 0.550 4.670 4.120 0.000 0.000 0.306 19 V C -0.826 175.291 176.094 0.039 0.000 1.052 19 V CA -0.685 61.634 62.300 0.032 0.000 0.885 19 V CB 2.525 34.372 31.823 0.040 0.000 0.999 19 V HN 0.937 nan 8.190 nan 0.000 0.424 20 D N 5.299 125.720 120.400 0.036 0.000 2.255 20 D HA 0.630 5.270 4.640 0.000 0.000 0.249 20 D C 0.045 176.377 176.300 0.053 0.000 1.078 20 D CA 0.005 54.029 54.000 0.039 0.000 0.896 20 D CB 1.816 42.633 40.800 0.028 0.000 1.194 20 D HN 0.610 nan 8.370 nan 0.000 0.429 21 V N -1.585 118.369 119.914 0.068 0.000 3.065 21 V HA 0.494 4.614 4.120 0.000 0.000 0.312 21 V C -0.645 175.500 176.094 0.085 0.000 1.412 21 V CA -1.417 60.938 62.300 0.092 0.000 1.039 21 V CB 0.992 32.922 31.823 0.179 0.000 1.077 21 V HN 0.262 nan 8.190 nan 0.000 0.473 22 K N 1.249 121.712 120.400 0.104 0.000 2.276 22 K HA 0.397 4.717 4.320 0.000 0.000 0.283 22 K C -1.997 174.671 176.600 0.114 0.000 1.044 22 K CA -1.413 54.925 56.287 0.086 0.000 0.944 22 K CB 1.499 34.034 32.500 0.058 0.000 1.012 22 K HN 0.430 nan 8.250 nan 0.000 0.472 23 P HA -0.214 nan 4.420 nan 0.000 0.216 23 P C 1.230 178.578 177.300 0.080 0.000 1.153 23 P CA 1.236 64.374 63.100 0.064 0.000 0.858 23 P CB 0.142 31.867 31.700 0.043 0.000 0.789 24 G N -0.926 107.925 108.800 0.086 0.000 2.586 24 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 24 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 24 G C 1.567 176.559 174.900 0.153 0.000 1.216 24 G CA 1.085 46.243 45.100 0.097 0.000 0.786 24 G HN 0.273 nan 8.290 nan 0.000 0.583 25 Y N 1.856 122.171 120.300 0.026 0.000 2.241 25 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 25 Y C 2.993 178.956 175.900 0.106 0.000 1.166 25 Y CA 1.353 59.479 58.100 0.045 0.000 1.203 25 Y CB -0.034 38.429 38.460 0.005 0.000 0.977 25 Y HN 0.296 nan 8.280 nan 0.000 0.529 26 A N 0.432 123.293 122.820 0.068 0.000 1.840 26 A HA -0.143 4.177 4.320 0.000 0.000 0.214 26 A C 2.214 179.791 177.584 -0.012 0.000 1.198 26 A CA 1.589 53.617 52.037 -0.016 0.000 0.608 26 A CB -0.575 18.438 19.000 0.022 0.000 0.839 26 A HN 0.460 nan 8.150 nan 0.000 0.443 27 R N -0.455 120.059 120.500 0.025 0.000 2.066 27 R HA -0.042 4.298 4.340 0.000 0.000 0.232 27 R C 1.035 177.350 176.300 0.025 0.000 1.131 27 R CA 1.475 57.587 56.100 0.020 0.000 0.955 27 R CB -0.230 30.087 30.300 0.029 0.000 0.851 27 R HN 0.461 nan 8.270 nan 0.000 0.432 28 N N -1.219 117.517 118.700 0.060 0.000 2.280 28 N HA -0.019 4.721 4.740 0.000 0.000 0.192 28 N C 0.208 175.796 175.510 0.130 0.000 1.109 28 N CA 0.516 53.614 53.050 0.079 0.000 0.855 28 N CB 0.712 39.254 38.487 0.092 0.000 0.974 28 N HN 0.254 nan 8.380 nan 0.000 0.482 29 Y N -0.141 120.116 120.300 -0.072 0.000 3.261 29 Y HA 0.263 4.813 4.550 0.000 0.000 0.157 29 Y C 1.744 177.535 175.900 -0.182 0.000 0.889 29 Y CA -0.153 57.882 58.100 -0.109 0.000 1.869 29 Y CB -0.356 38.042 38.460 -0.102 0.000 1.379 29 Y HN -0.254 nan 8.280 nan 0.000 0.306 30 L N 0.374 121.479 121.223 -0.198 0.000 1.971 30 L HA -0.271 4.069 4.340 0.000 0.000 0.215 30 L C 2.227 178.967 176.870 -0.215 0.000 1.072 30 L CA 1.773 56.439 54.840 -0.291 0.000 0.758 30 L CB -0.753 41.133 42.059 -0.289 0.000 0.889 30 L HN 0.391 nan 8.230 nan 0.000 0.433 31 L N 0.104 121.243 121.223 -0.140 0.000 1.970 31 L HA -0.132 4.208 4.340 0.000 0.000 0.212 31 L C -0.316 176.491 176.870 -0.104 0.000 1.071 31 L CA 2.241 57.023 54.840 -0.097 0.000 0.751 31 L CB -1.778 40.246 42.059 -0.059 0.000 0.889 31 L HN 0.107 nan 8.230 nan 0.000 0.432 32 P HA -0.136 nan 4.420 nan 0.000 0.221 32 P C 1.170 178.391 177.300 -0.130 0.000 1.145 32 P CA 1.395 64.439 63.100 -0.094 0.000 0.795 32 P CB -0.074 31.580 31.700 -0.077 0.000 0.775 33 R N -1.795 118.582 120.500 -0.204 0.000 2.300 33 R HA 0.236 4.576 4.340 0.000 0.000 0.199 33 R C 1.324 177.521 176.300 -0.170 0.000 0.920 33 R CA 0.679 56.639 56.100 -0.233 0.000 1.046 33 R CB -0.364 29.682 30.300 -0.423 0.000 0.984 33 R HN 0.153 nan 8.270 nan 0.000 0.493 34 G N 1.482 110.198 108.800 -0.139 0.000 2.155 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 34 G C 0.642 175.487 174.900 -0.093 0.000 0.983 34 G CA 0.255 45.297 45.100 -0.098 0.000 0.676 34 G HN 0.304 nan 8.290 nan 0.000 0.528 35 L N -0.803 120.346 121.223 -0.123 0.000 2.610 35 L HA 0.545 4.885 4.340 0.000 0.000 0.232 35 L C 1.339 178.169 176.870 -0.066 0.000 1.149 35 L CA 0.855 55.640 54.840 -0.091 0.000 0.872 35 L CB -0.588 41.407 42.059 -0.108 0.000 0.992 35 L HN 0.719 nan 8.230 nan 0.000 0.447 36 A N -0.945 121.833 122.820 -0.071 0.000 2.536 36 A HA 0.785 5.105 4.320 0.000 0.000 0.293 36 A C -1.289 176.268 177.584 -0.045 0.000 1.119 36 A CA -0.443 51.565 52.037 -0.049 0.000 0.654 36 A CB 1.588 20.555 19.000 -0.054 0.000 1.291 36 A HN -0.213 nan 8.150 nan 0.000 0.439 37 V N 0.008 119.904 119.914 -0.030 0.000 3.114 37 V HA 0.511 4.631 4.120 0.000 0.000 0.308 37 V C -1.076 175.008 176.094 -0.017 0.000 1.168 37 V CA -0.681 61.604 62.300 -0.025 0.000 1.015 37 V CB 1.942 33.753 31.823 -0.019 0.000 1.050 37 V HN 0.990 nan 8.190 nan 0.000 0.433 38 L N 3.259 124.474 121.223 -0.014 0.000 2.418 38 L HA 0.478 4.818 4.340 0.000 0.000 0.274 38 L C 1.040 177.908 176.870 -0.003 0.000 1.135 38 L CA 0.234 55.070 54.840 -0.007 0.000 0.870 38 L CB 0.665 42.720 42.059 -0.006 0.000 1.154 38 L HN 0.835 nan 8.230 nan 0.000 0.462 39 A N 3.704 126.524 122.820 0.001 0.000 2.863 39 A HA 0.180 4.500 4.320 0.000 0.000 0.246 39 A C 0.985 178.570 177.584 0.002 0.000 1.772 39 A CA 0.373 52.411 52.037 0.003 0.000 1.456 39 A CB -1.717 17.286 19.000 0.006 0.000 0.930 39 A HN 0.881 nan 8.150 nan 0.000 0.630 40 T N -2.628 111.926 114.554 0.000 0.000 2.795 40 T HA 0.041 4.391 4.350 0.000 0.000 0.314 40 T C 0.984 175.684 174.700 0.001 0.000 1.069 40 T CA 0.535 62.635 62.100 0.001 0.000 1.071 40 T CB 0.632 69.499 68.868 -0.001 0.000 0.988 40 T HN 0.601 nan 8.240 nan 0.000 0.543 41 E N 0.390 120.591 120.200 0.001 0.000 2.153 41 E HA -0.132 4.218 4.350 0.000 0.000 0.194 41 E C 2.045 178.645 176.600 0.000 0.000 0.988 41 E CA 1.267 57.668 56.400 0.001 0.000 0.811 41 E CB -0.291 29.410 29.700 0.001 0.000 0.746 41 E HN 0.754 nan 8.360 nan 0.000 0.466 42 S N 0.946 116.646 115.700 -0.000 0.000 2.383 42 S HA -0.083 4.387 4.470 0.000 0.000 0.227 42 S C 1.616 176.215 174.600 -0.002 0.000 1.026 42 S CA 0.945 59.144 58.200 -0.001 0.000 0.981 42 S CB -0.230 62.969 63.200 -0.002 0.000 0.818 42 S HN 0.328 nan 8.310 nan 0.000 0.472 43 N N 1.819 120.518 118.700 -0.002 0.000 2.148 43 N HA 0.123 4.863 4.740 0.000 0.000 0.186 43 N C 1.767 177.276 175.510 -0.002 0.000 1.031 43 N CA 0.633 53.681 53.050 -0.003 0.000 0.848 43 N CB -0.750 37.734 38.487 -0.004 0.000 1.005 43 N HN 0.245 nan 8.380 nan 0.000 0.427 44 L N 1.384 122.607 121.223 -0.000 0.000 2.085 44 L HA -0.266 4.074 4.340 0.000 0.000 0.218 44 L C 2.098 178.969 176.870 0.001 0.000 1.080 44 L CA 1.600 56.441 54.840 0.001 0.000 0.776 44 L CB -0.249 41.812 42.059 0.002 0.000 0.891 44 L HN 0.215 nan 8.230 nan 0.000 0.437 45 K N -1.012 119.389 120.400 0.000 0.000 2.217 45 K HA -0.054 4.266 4.320 0.000 0.000 0.202 45 K C 2.040 178.639 176.600 -0.000 0.000 1.051 45 K CA 0.956 57.243 56.287 0.000 0.000 0.952 45 K CB -0.107 32.393 32.500 0.000 0.000 0.736 45 K HN 0.327 nan 8.250 nan 0.000 0.453 46 A N 1.023 123.842 122.820 -0.001 0.000 2.014 46 A HA -0.076 4.244 4.320 0.000 0.000 0.218 46 A C 1.992 179.575 177.584 -0.002 0.000 1.163 46 A CA 0.759 52.795 52.037 -0.002 0.000 0.652 46 A CB -0.245 18.753 19.000 -0.003 0.000 0.808 46 A HN 0.241 nan 8.150 nan 0.000 0.449 47 L N -0.327 120.895 121.223 -0.001 0.000 2.072 47 L HA -0.050 4.290 4.340 0.000 0.000 0.205 47 L C 2.015 178.885 176.870 0.001 0.000 1.079 47 L CA 2.043 56.883 54.840 -0.000 0.000 0.752 47 L CB -0.497 41.562 42.059 0.001 0.000 0.906 47 L HN 0.293 nan 8.230 nan 0.000 0.436 48 E N 0.462 120.663 120.200 0.001 0.000 2.110 48 E HA -0.211 4.139 4.350 0.000 0.000 0.193 48 E C 2.191 178.792 176.600 0.001 0.000 0.988 48 E CA 1.266 57.667 56.400 0.002 0.000 0.804 48 E CB -0.534 29.167 29.700 0.002 0.000 0.745 48 E HN 0.661 nan 8.360 nan 0.000 0.458 49 A N 1.934 124.754 122.820 0.000 0.000 1.851 49 A HA -0.239 4.081 4.320 0.000 0.000 0.216 49 A C 2.265 179.848 177.584 -0.001 0.000 1.195 49 A CA 1.875 53.912 52.037 -0.000 0.000 0.622 49 A CB -0.641 18.358 19.000 -0.001 0.000 0.831 49 A HN 0.161 nan 8.150 nan 0.000 0.444 50 R N -0.183 120.316 120.500 -0.001 0.000 2.115 50 R HA -0.185 4.155 4.340 0.000 0.000 0.239 50 R C 2.070 178.369 176.300 -0.000 0.000 1.133 50 R CA 2.143 58.242 56.100 -0.002 0.000 0.935 50 R CB -0.573 29.726 30.300 -0.002 0.000 0.853 50 R HN 0.578 nan 8.270 nan 0.000 0.433 51 I N 0.407 120.977 120.570 0.001 0.000 2.052 51 I HA -0.342 3.828 4.170 0.000 0.000 0.235 51 I C 2.622 178.740 176.117 0.002 0.000 1.046 51 I CA 1.813 63.114 61.300 0.002 0.000 1.308 51 I CB -0.407 37.594 38.000 0.003 0.000 1.031 51 I HN 0.227 nan 8.210 nan 0.000 0.395 52 R N 0.702 121.204 120.500 0.002 0.000 2.133 52 R HA -0.198 4.142 4.340 0.000 0.000 0.247 52 R C 2.212 178.513 176.300 0.002 0.000 1.151 52 R CA 1.691 57.792 56.100 0.003 0.000 0.971 52 R CB -0.739 29.562 30.300 0.002 0.000 0.866 52 R HN 0.519 nan 8.270 nan 0.000 0.447 53 A N 0.279 123.099 122.820 0.001 0.000 1.819 53 A HA -0.238 4.082 4.320 0.000 0.000 0.215 53 A C 2.047 179.630 177.584 -0.001 0.000 1.226 53 A CA 1.467 53.504 52.037 -0.001 0.000 0.608 53 A CB -0.893 18.106 19.000 -0.002 0.000 0.877 53 A HN 0.389 nan 8.150 nan 0.000 0.452 54 Q N -0.638 119.161 119.800 -0.002 0.000 2.112 54 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 54 Q C 2.236 178.236 176.000 -0.000 0.000 0.987 54 Q CA 2.021 57.822 55.803 -0.003 0.000 0.858 54 Q CB -0.379 28.357 28.738 -0.004 0.000 0.905 54 Q HN 0.622 nan 8.270 nan 0.000 0.420 55 A N 1.412 124.234 122.820 0.003 0.000 1.883 55 A HA -0.210 4.110 4.320 0.000 0.000 0.217 55 A C 2.052 179.641 177.584 0.008 0.000 1.186 55 A CA 1.784 53.825 52.037 0.008 0.000 0.624 55 A CB -0.633 18.372 19.000 0.008 0.000 0.822 55 A HN 0.306 nan 8.150 nan 0.000 0.444 56 K N -0.472 119.932 120.400 0.006 0.000 2.439 56 K HA -0.031 4.289 4.320 0.000 0.000 0.197 56 K C 2.011 178.613 176.600 0.004 0.000 1.041 56 K CA 0.818 57.109 56.287 0.006 0.000 0.970 56 K CB -0.146 32.356 32.500 0.005 0.000 0.773 56 K HN 0.483 nan 8.250 nan 0.000 0.479 57 R N 0.037 120.537 120.500 -0.000 0.000 2.080 57 R HA 0.112 4.452 4.340 0.000 0.000 0.222 57 R C 2.404 178.698 176.300 -0.010 0.000 1.107 57 R CA 0.487 56.583 56.100 -0.007 0.000 0.980 57 R CB -0.008 30.285 30.300 -0.011 0.000 0.879 57 R HN 0.130 nan 8.270 nan 0.000 0.439 58 L N -0.080 121.140 121.223 -0.005 0.000 2.027 58 L HA -0.108 4.232 4.340 0.000 0.000 0.206 58 L C 2.527 179.412 176.870 0.025 0.000 1.074 58 L CA 1.330 56.169 54.840 -0.001 0.000 0.745 58 L CB -0.441 41.626 42.059 0.015 0.000 0.898 58 L HN 0.285 nan 8.230 nan 0.000 0.433 59 A N -0.523 122.315 122.820 0.029 0.000 1.972 59 A HA -0.271 4.049 4.320 0.000 0.000 0.219 59 A C 2.204 179.809 177.584 0.035 0.000 1.169 59 A CA 1.901 53.961 52.037 0.038 0.000 0.635 59 A CB -0.487 18.529 19.000 0.026 0.000 0.810 59 A HN 0.498 nan 8.150 nan 0.000 0.446 60 E N -0.517 119.695 120.200 0.020 0.000 2.106 60 E HA -0.164 4.186 4.350 0.000 0.000 0.192 60 E C 2.229 178.838 176.600 0.015 0.000 0.984 60 E CA 0.899 57.308 56.400 0.015 0.000 0.806 60 E CB -0.013 29.690 29.700 0.006 0.000 0.750 60 E HN 0.626 nan 8.360 nan 0.000 0.458 61 R N 0.306 120.807 120.500 0.003 0.000 2.062 61 R HA -0.022 4.318 4.340 0.000 0.000 0.226 61 R C 2.511 178.836 176.300 0.042 0.000 1.125 61 R CA 1.228 57.319 56.100 -0.015 0.000 0.966 61 R CB -0.203 30.043 30.300 -0.089 0.000 0.861 61 R HN -0.013 nan 8.270 nan 0.000 0.433 62 K N 1.057 121.523 120.400 0.112 0.000 2.211 62 K HA -0.101 4.219 4.320 0.000 0.000 0.204 62 K C 1.889 178.569 176.600 0.133 0.000 1.047 62 K CA 1.315 57.769 56.287 0.277 0.000 0.935 62 K CB -0.045 32.623 32.500 0.280 0.000 0.728 62 K HN 0.161 nan 8.250 nan 0.000 0.452 63 A N 1.087 123.954 122.820 0.078 0.000 1.972 63 A HA -0.185 4.135 4.320 0.000 0.000 0.219 63 A C 1.937 179.550 177.584 0.049 0.000 1.169 63 A CA 1.790 53.857 52.037 0.050 0.000 0.635 63 A CB -0.420 18.600 19.000 0.034 0.000 0.810 63 A HN 0.432 nan 8.150 nan 0.000 0.446 64 E N 0.008 120.241 120.200 0.055 0.000 2.072 64 E HA 0.042 4.392 4.350 0.000 0.000 0.190 64 E C 2.137 178.776 176.600 0.065 0.000 0.982 64 E CA 1.259 57.689 56.400 0.050 0.000 0.803 64 E CB -0.508 29.217 29.700 0.042 0.000 0.755 64 E HN 0.452 nan 8.360 nan 0.000 0.453 65 A N 0.805 123.682 122.820 0.095 0.000 1.884 65 A HA -0.317 4.003 4.320 0.000 0.000 0.219 65 A C 2.108 179.731 177.584 0.066 0.000 1.197 65 A CA 2.229 54.328 52.037 0.103 0.000 0.637 65 A CB -0.897 18.189 19.000 0.143 0.000 0.827 65 A HN 0.325 nan 8.150 nan 0.000 0.450 66 E N -0.911 119.319 120.200 0.049 0.000 2.114 66 E HA -0.243 4.107 4.350 0.000 0.000 0.199 66 E C 2.238 178.854 176.600 0.026 0.000 1.008 66 E CA 1.722 58.139 56.400 0.029 0.000 0.810 66 E CB -0.144 29.569 29.700 0.021 0.000 0.739 66 E HN 0.495 nan 8.360 nan 0.000 0.456 67 R N 0.129 120.647 120.500 0.030 0.000 2.097 67 R HA -0.108 4.232 4.340 0.000 0.000 0.236 67 R C 2.271 178.582 176.300 0.018 0.000 1.135 67 R CA 1.325 57.438 56.100 0.021 0.000 0.934 67 R CB -0.628 29.686 30.300 0.023 0.000 0.846 67 R HN 0.191 nan 8.270 nan 0.000 0.431 68 L N 0.203 121.444 121.223 0.030 0.000 2.093 68 L HA -0.126 4.214 4.340 0.000 0.000 0.208 68 L C 2.219 179.101 176.870 0.021 0.000 1.085 68 L CA 1.274 56.129 54.840 0.024 0.000 0.755 68 L CB -0.523 41.567 42.059 0.052 0.000 0.904 68 L HN 0.167 nan 8.230 nan 0.000 0.435 69 K N 0.498 120.921 120.400 0.037 0.000 2.286 69 K HA -0.209 4.111 4.320 0.000 0.000 0.203 69 K C 1.795 178.400 176.600 0.008 0.000 1.045 69 K CA 1.275 57.579 56.287 0.028 0.000 0.935 69 K CB 0.071 32.588 32.500 0.028 0.000 0.737 69 K HN 0.214 nan 8.250 nan 0.000 0.460 70 E N -0.264 119.938 120.200 0.002 0.000 2.166 70 E HA -0.026 4.324 4.350 0.000 0.000 0.192 70 E C 1.882 178.469 176.600 -0.022 0.000 0.967 70 E CA 0.894 57.290 56.400 -0.008 0.000 0.840 70 E CB -0.272 29.426 29.700 -0.004 0.000 0.795 70 E HN 0.491 nan 8.360 nan 0.000 0.470 71 I N -0.084 120.468 120.570 -0.030 0.000 2.270 71 I HA -0.136 4.034 4.170 0.000 0.000 0.239 71 I C 1.560 177.623 176.117 -0.091 0.000 1.080 71 I CA 1.152 62.416 61.300 -0.060 0.000 1.383 71 I CB -0.226 37.737 38.000 -0.062 0.000 1.097 71 I HN -0.094 nan 8.210 nan 0.000 0.420 72 L N 0.743 121.918 121.223 -0.080 0.000 2.376 72 L HA -0.015 4.325 4.340 0.000 0.000 0.219 72 L C 2.379 179.213 176.870 -0.060 0.000 1.133 72 L CA 1.334 56.117 54.840 -0.095 0.000 0.816 72 L CB -1.956 40.048 42.059 -0.092 0.000 0.933 72 L HN 0.458 nan 8.230 nan 0.000 0.449 73 E N 0.534 120.712 120.200 -0.037 0.000 2.051 73 E HA -0.087 4.263 4.350 0.000 0.000 0.189 73 E C 0.591 177.174 176.600 -0.028 0.000 0.979 73 E CA 0.549 56.937 56.400 -0.021 0.000 0.803 73 E CB 0.172 29.867 29.700 -0.009 0.000 0.761 73 E HN 0.229 nan 8.360 nan 0.000 0.451 74 N N 0.690 119.368 118.700 -0.037 0.000 2.807 74 N HA 0.311 5.051 4.740 0.000 0.000 0.259 74 N C -1.321 174.151 175.510 -0.063 0.000 1.149 74 N CA 0.038 53.064 53.050 -0.039 0.000 1.042 74 N CB 0.619 39.087 38.487 -0.032 0.000 1.367 74 N HN 0.089 nan 8.380 nan 0.000 0.516 75 L N 0.436 121.623 121.223 -0.060 0.000 3.150 75 L HA 0.293 4.633 4.340 0.000 0.000 0.231 75 L C -1.344 175.494 176.870 -0.052 0.000 0.994 75 L CA -0.333 54.457 54.840 -0.084 0.000 1.050 75 L CB 1.210 43.159 42.059 -0.183 0.000 1.506 75 L HN 0.328 nan 8.230 nan 0.000 0.420 76 T N 1.711 116.250 114.554 -0.025 0.000 2.921 76 T HA 0.610 4.960 4.350 0.000 0.000 0.297 76 T C -0.729 173.992 174.700 0.036 0.000 1.013 76 T CA -0.638 61.460 62.100 -0.004 0.000 0.990 76 T CB 1.243 70.107 68.868 -0.006 0.000 1.023 76 T HN 0.726 nan 8.240 nan 0.000 0.447 77 L N 3.664 124.906 121.223 0.032 0.000 2.315 77 L HA 0.367 4.707 4.340 0.000 0.000 0.283 77 L C 0.130 177.010 176.870 0.018 0.000 1.089 77 L CA -0.357 54.517 54.840 0.056 0.000 0.833 77 L CB 0.935 43.020 42.059 0.044 0.000 1.170 77 L HN 0.877 nan 8.230 nan 0.000 0.442 78 T N 4.993 119.558 114.554 0.017 0.000 2.738 78 T HA 0.406 4.756 4.350 0.000 0.000 0.298 78 T C 0.030 174.723 174.700 -0.013 0.000 0.962 78 T CA -0.471 61.622 62.100 -0.011 0.000 0.972 78 T CB 0.760 69.620 68.868 -0.012 0.000 0.928 78 T HN 0.166 nan 8.240 nan 0.000 0.474 79 I N 5.984 126.543 120.570 -0.019 0.000 2.306 79 I HA 0.327 4.497 4.170 0.000 0.000 0.288 79 I C -2.449 173.661 176.117 -0.012 0.000 1.036 79 I CA -4.031 57.263 61.300 -0.010 0.000 1.221 79 I CB 0.418 38.418 38.000 0.000 0.000 1.385 79 I HN 0.270 nan 8.210 nan 0.000 0.472 80 P HA 0.378 nan 4.420 nan 0.000 0.287 80 P C -0.560 176.744 177.300 0.008 0.000 1.294 80 P CA -0.238 62.860 63.100 -0.004 0.000 0.776 80 P CB 1.310 33.007 31.700 -0.005 0.000 0.889 81 V N 4.500 124.423 119.914 0.014 0.000 2.777 81 V HA 0.302 4.422 4.120 0.000 0.000 0.306 81 V C 0.329 176.451 176.094 0.047 0.000 1.112 81 V CA -0.903 61.416 62.300 0.032 0.000 0.917 81 V CB 2.607 34.451 31.823 0.034 0.000 1.018 81 V HN 0.440 nan 8.190 nan 0.000 0.426 82 R N 2.301 122.850 120.500 0.082 0.000 2.537 82 R HA 0.467 4.807 4.340 0.000 0.000 0.281 82 R C -0.089 176.304 176.300 0.154 0.000 0.988 82 R CA 0.678 56.866 56.100 0.146 0.000 1.077 82 R CB 0.558 30.976 30.300 0.197 0.000 0.932 82 R HN 0.900 nan 8.270 nan 0.000 0.409 83 A N 2.396 125.236 122.820 0.033 0.000 2.612 83 A HA 0.556 4.876 4.320 0.000 0.000 0.293 83 A C 0.183 177.494 177.584 -0.454 0.000 1.075 83 A CA -0.325 51.535 52.037 -0.295 0.000 0.680 83 A CB 1.298 20.200 19.000 -0.162 0.000 1.279 83 A HN 0.730 nan 8.150 nan 0.000 0.411 84 G N -0.355 107.970 108.800 -0.792 0.000 2.572 84 G HA2 0.236 4.197 3.960 0.000 0.000 0.144 84 G HA3 0.236 4.197 3.960 0.000 0.000 0.144 84 G C 0.560 175.347 174.900 -0.189 0.000 1.747 84 G CA 0.858 45.692 45.100 -0.443 0.000 1.007 84 G HN 0.638 nan 8.290 nan 0.000 0.452 85 E N -0.993 119.130 120.200 -0.128 0.000 2.340 85 E HA 0.145 4.495 4.350 0.000 0.000 0.194 85 E C 1.884 178.446 176.600 -0.063 0.000 0.996 85 E CA 1.063 57.421 56.400 -0.071 0.000 0.869 85 E CB 0.615 30.290 29.700 -0.042 0.000 0.835 85 E HN 0.459 nan 8.360 nan 0.000 0.493 86 T N -1.433 113.074 114.554 -0.079 0.000 3.764 86 T HA 0.059 4.409 4.350 0.000 0.000 0.300 86 T C 0.520 175.182 174.700 -0.062 0.000 0.943 86 T CA -0.458 61.613 62.100 -0.048 0.000 1.151 86 T CB 0.871 69.726 68.868 -0.022 0.000 1.116 86 T HN -0.109 nan 8.240 nan 0.000 0.483 87 K N 2.460 122.810 120.400 -0.084 0.000 2.489 87 K HA 0.188 4.508 4.320 0.000 0.000 0.278 87 K C -0.477 176.019 176.600 -0.174 0.000 1.000 87 K CA 0.076 56.306 56.287 -0.095 0.000 1.012 87 K CB 0.215 32.663 32.500 -0.086 0.000 0.903 87 K HN 0.208 nan 8.250 nan 0.000 0.485 88 I N 4.785 125.288 120.570 -0.112 0.000 2.440 88 I HA 0.060 4.230 4.170 0.000 0.000 0.294 88 I C -0.224 175.839 176.117 -0.089 0.000 0.995 88 I CA -0.696 60.534 61.300 -0.117 0.000 1.306 88 I CB 0.781 38.772 38.000 -0.014 0.000 1.407 88 I HN 0.555 nan 8.210 nan 0.000 0.501 89 Y N 4.089 124.398 120.300 0.016 0.000 2.637 89 Y HA 0.397 4.947 4.550 0.000 0.000 0.350 89 Y C 1.204 177.112 175.900 0.013 0.000 1.069 89 Y CA 0.466 58.573 58.100 0.012 0.000 1.397 89 Y CB -0.304 38.162 38.460 0.009 0.000 1.163 89 Y HN 0.886 nan 8.280 nan 0.000 0.527 90 G N 1.794 110.692 108.800 0.165 0.000 2.593 90 G HA2 -0.048 3.912 3.960 0.000 0.000 0.237 90 G HA3 -0.048 3.912 3.960 0.000 0.000 0.237 90 G C -0.450 174.492 174.900 0.068 0.000 1.312 90 G CA -0.199 44.959 45.100 0.095 0.000 0.896 90 G HN 0.944 nan 8.290 nan 0.000 0.574 91 S N -2.549 113.184 115.700 0.055 0.000 2.607 91 S HA 0.623 5.093 4.470 0.000 0.000 0.273 91 S C -0.839 173.789 174.600 0.047 0.000 1.148 91 S CA 0.474 58.703 58.200 0.047 0.000 0.833 91 S CB 1.768 64.991 63.200 0.038 0.000 1.130 91 S HN 2.180 nan 8.310 nan 0.000 0.470 92 V N 4.300 124.246 119.914 0.053 0.000 2.353 92 V HA 0.648 4.768 4.120 0.000 0.000 0.264 92 V C 0.507 176.632 176.094 0.051 0.000 1.049 92 V CA 0.611 62.944 62.300 0.054 0.000 0.896 92 V CB 0.158 32.024 31.823 0.070 0.000 1.025 92 V HN 1.070 nan 8.190 nan 0.000 0.475 93 T N 4.661 119.240 114.554 0.042 0.000 2.849 93 T HA 0.636 4.986 4.350 0.000 0.000 0.276 93 T C 1.329 176.054 174.700 0.043 0.000 0.971 93 T CA 0.234 62.357 62.100 0.038 0.000 0.949 93 T CB 1.613 70.500 68.868 0.032 0.000 1.093 93 T HN 0.996 nan 8.240 nan 0.000 0.545 94 A N 0.654 123.500 122.820 0.043 0.000 1.855 94 A HA 0.050 4.370 4.320 0.000 0.000 0.215 94 A C 2.331 179.942 177.584 0.045 0.000 1.191 94 A CA 1.907 53.974 52.037 0.051 0.000 0.613 94 A CB -1.186 17.850 19.000 0.059 0.000 0.829 94 A HN 0.997 nan 8.150 nan 0.000 0.442 95 K N -0.563 119.861 120.400 0.040 0.000 2.242 95 K HA -0.266 4.054 4.320 0.000 0.000 0.206 95 K C 1.087 177.705 176.600 0.029 0.000 1.045 95 K CA 2.006 58.314 56.287 0.034 0.000 0.930 95 K CB -0.169 32.348 32.500 0.029 0.000 0.726 95 K HN 0.486 nan 8.250 nan 0.000 0.462 96 D N 0.219 120.637 120.400 0.030 0.000 2.149 96 D HA -0.082 4.559 4.640 0.000 0.000 0.206 96 D C 1.939 178.254 176.300 0.025 0.000 0.967 96 D CA 0.664 54.679 54.000 0.026 0.000 0.848 96 D CB -0.076 40.742 40.800 0.030 0.000 0.998 96 D HN 0.119 nan 8.370 nan 0.000 0.474 97 I N 1.723 122.312 120.570 0.031 0.000 2.113 97 I HA -0.287 3.883 4.170 0.000 0.000 0.242 97 I C 2.446 178.569 176.117 0.010 0.000 1.064 97 I CA 1.082 62.397 61.300 0.026 0.000 1.320 97 I CB -1.200 36.821 38.000 0.036 0.000 1.028 97 I HN -0.100 nan 8.210 nan 0.000 0.406 98 A N 0.339 123.164 122.820 0.009 0.000 1.845 98 A HA -0.249 4.071 4.320 0.000 0.000 0.215 98 A C 2.260 179.844 177.584 0.001 0.000 1.195 98 A CA 1.692 53.725 52.037 -0.006 0.000 0.616 98 A CB -0.912 18.096 19.000 0.013 0.000 0.832 98 A HN 0.524 nan 8.150 nan 0.000 0.443 99 E N -0.177 120.029 120.200 0.010 0.000 2.501 99 E HA -0.032 4.318 4.350 0.000 0.000 0.203 99 E C 1.577 178.180 176.600 0.005 0.000 1.072 99 E CA 0.631 57.036 56.400 0.008 0.000 0.885 99 E CB -0.169 29.538 29.700 0.011 0.000 0.813 99 E HN 0.562 nan 8.360 nan 0.000 0.556 100 A N 0.364 123.187 122.820 0.006 0.000 1.909 100 A HA 0.005 4.325 4.320 0.000 0.000 0.209 100 A C 1.873 179.463 177.584 0.010 0.000 1.247 100 A CA 0.035 52.074 52.037 0.003 0.000 0.660 100 A CB -0.382 18.623 19.000 0.009 0.000 0.910 100 A HN 0.319 nan 8.150 nan 0.000 0.465 101 L N 0.697 121.934 121.223 0.023 0.000 2.081 101 L HA -0.148 4.192 4.340 0.000 0.000 0.212 101 L C 2.638 179.538 176.870 0.050 0.000 1.080 101 L CA 2.357 57.233 54.840 0.060 0.000 0.754 101 L CB -0.852 41.208 42.059 0.001 0.000 0.893 101 L HN 0.440 nan 8.230 nan 0.000 0.433 102 S N -0.931 114.778 115.700 0.015 0.000 2.399 102 S HA -0.171 4.299 4.470 0.000 0.000 0.231 102 S C 2.082 176.683 174.600 0.002 0.000 1.022 102 S CA 1.278 59.484 58.200 0.011 0.000 0.983 102 S CB -0.063 63.140 63.200 0.005 0.000 0.803 102 S HN 0.575 nan 8.310 nan 0.000 0.480 103 R N -0.177 120.315 120.500 -0.014 0.000 2.175 103 R HA 0.222 4.562 4.340 0.000 0.000 0.202 103 R C 2.440 178.691 176.300 -0.082 0.000 1.018 103 R CA 0.682 56.761 56.100 -0.035 0.000 1.029 103 R CB -0.274 30.007 30.300 -0.032 0.000 0.959 103 R HN 0.457 nan 8.270 nan 0.000 0.480 104 Q N -0.178 119.546 119.800 -0.126 0.000 2.425 104 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 104 Q C 0.119 175.739 176.000 -0.633 0.000 0.933 104 Q CA 1.013 56.618 55.803 -0.330 0.000 0.939 104 Q CB 0.417 28.959 28.738 -0.327 0.000 1.044 104 Q HN 0.506 nan 8.270 nan 0.000 0.513 105 H N -3.674 115.384 119.070 -0.019 0.000 3.881 105 H HA 0.229 4.785 4.556 0.000 0.000 0.266 105 H C 0.667 175.984 175.328 -0.018 0.000 1.153 105 H CA 0.219 56.255 56.048 -0.019 0.000 1.181 105 H CB 1.493 31.240 29.762 -0.025 0.000 1.555 105 H HN 0.248 nan 8.280 nan 0.000 0.800 106 G N 1.532 110.374 108.800 0.069 0.000 2.184 106 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 106 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 106 G C 0.295 175.217 174.900 0.037 0.000 0.975 106 G CA 0.409 45.533 45.100 0.040 0.000 0.642 106 G HN 0.370 nan 8.290 nan 0.000 0.536 107 I N 2.114 122.714 120.570 0.050 0.000 2.496 107 I HA 0.605 4.775 4.170 0.000 0.000 0.285 107 I C 0.225 176.339 176.117 -0.006 0.000 1.080 107 I CA -0.140 61.168 61.300 0.013 0.000 1.404 107 I CB 1.051 39.043 38.000 -0.013 0.000 1.403 107 I HN 0.039 nan 8.210 nan 0.000 0.539 108 T N 9.415 123.965 114.554 -0.008 0.000 2.758 108 T HA 0.579 4.929 4.350 0.000 0.000 0.285 108 T C -0.206 174.489 174.700 -0.010 0.000 0.981 108 T CA -0.380 61.718 62.100 -0.004 0.000 0.965 108 T CB 0.471 69.349 68.868 0.016 0.000 0.927 108 T HN 0.548 nan 8.240 nan 0.000 0.448 109 I N 0.395 120.946 120.570 -0.032 0.000 2.533 109 I HA 0.548 4.718 4.170 0.000 0.000 0.290 109 I C -0.770 175.424 176.117 0.128 0.000 1.056 109 I CA -1.128 60.165 61.300 -0.012 0.000 1.057 109 I CB 1.849 39.546 38.000 -0.505 0.000 1.240 109 I HN 0.388 nan 8.210 nan 0.000 0.423 110 D N 9.342 129.908 120.400 0.277 0.000 2.382 110 D HA 0.192 4.832 4.640 0.000 0.000 0.259 110 D C -1.453 174.991 176.300 0.240 0.000 1.224 110 D CA -1.762 52.357 54.000 0.198 0.000 0.894 110 D CB 1.333 42.217 40.800 0.140 0.000 1.127 110 D HN 0.386 nan 8.370 nan 0.000 0.487 111 P HA -0.211 nan 4.420 nan 0.000 0.215 111 P C 0.798 178.168 177.300 0.117 0.000 1.153 111 P CA 1.433 64.612 63.100 0.132 0.000 0.853 111 P CB 0.238 31.984 31.700 0.076 0.000 0.788 112 K N -0.206 120.240 120.400 0.076 0.000 2.103 112 K HA -0.093 4.227 4.320 0.000 0.000 0.207 112 K C 1.823 178.429 176.600 0.010 0.000 1.048 112 K CA 0.890 57.199 56.287 0.037 0.000 0.930 112 K CB -0.350 32.162 32.500 0.020 0.000 0.716 112 K HN 0.034 nan 8.250 nan 0.000 0.444 113 R N 1.289 121.785 120.500 -0.007 0.000 4.054 113 R HA 0.187 4.527 4.340 0.000 0.000 0.227 113 R C -0.435 175.734 176.300 -0.219 0.000 1.902 113 R CA 0.156 56.146 56.100 -0.183 0.000 1.590 113 R CB -0.776 29.299 30.300 -0.376 0.000 1.245 113 R HN 0.202 nan 8.270 nan 0.000 0.647 114 L N -1.229 119.994 121.223 -0.001 0.000 2.518 114 L HA 0.500 4.840 4.340 0.000 0.000 0.257 114 L C -1.245 175.661 176.870 0.062 0.000 0.980 114 L CA -0.691 54.209 54.840 0.101 0.000 0.837 114 L CB 2.005 44.237 42.059 0.288 0.000 1.410 114 L HN 0.037 nan 8.230 nan 0.000 0.410 115 A N 3.971 126.829 122.820 0.063 0.000 2.376 115 A HA 0.629 4.949 4.320 0.000 0.000 0.298 115 A C -0.926 176.679 177.584 0.035 0.000 1.271 115 A CA 0.001 52.059 52.037 0.036 0.000 0.926 115 A CB -0.116 18.902 19.000 0.030 0.000 1.141 115 A HN 0.674 nan 8.150 nan 0.000 0.539 116 L N 2.906 124.142 121.223 0.022 0.000 3.138 116 L HA 0.192 4.532 4.340 0.000 0.000 0.248 116 L C 0.757 177.630 176.870 0.005 0.000 0.954 116 L CA -0.076 54.771 54.840 0.012 0.000 1.147 116 L CB 0.710 42.786 42.059 0.028 0.000 1.648 116 L HN 0.899 nan 8.230 nan 0.000 0.567 117 E N 2.761 122.957 120.200 -0.007 0.000 2.005 117 E HA -0.046 4.304 4.350 0.000 0.000 0.191 117 E C 0.084 176.681 176.600 -0.006 0.000 0.987 117 E CA 0.430 56.825 56.400 -0.007 0.000 0.814 117 E CB -0.025 29.667 29.700 -0.013 0.000 0.772 117 E HN 0.353 nan 8.360 nan 0.000 0.453 118 K N 2.098 122.490 120.400 -0.014 0.000 2.118 118 K HA 0.328 4.648 4.320 0.000 0.000 0.254 118 K C -2.614 173.980 176.600 -0.011 0.000 0.961 118 K CA -2.745 53.536 56.287 -0.011 0.000 0.876 118 K CB 0.755 33.245 32.500 -0.017 0.000 1.077 118 K HN -0.117 nan 8.250 nan 0.000 0.440 119 P HA 0.128 nan 4.420 nan 0.000 0.268 119 P C -0.337 176.964 177.300 0.002 0.000 1.205 119 P CA -0.260 62.846 63.100 0.010 0.000 0.771 119 P CB 0.198 31.909 31.700 0.018 0.000 0.858 120 I N 2.930 123.508 120.570 0.013 0.000 2.494 120 I HA 0.078 4.248 4.170 0.000 0.000 0.289 120 I C 1.672 177.816 176.117 0.045 0.000 1.106 120 I CA 0.667 61.976 61.300 0.015 0.000 1.369 120 I CB -0.162 37.892 38.000 0.090 0.000 1.410 120 I HN 0.318 nan 8.210 nan 0.000 0.523 121 K N 3.912 124.326 120.400 0.023 0.000 2.397 121 K HA 0.187 4.507 4.320 0.000 0.000 0.202 121 K C 0.428 177.045 176.600 0.028 0.000 1.022 121 K CA 0.093 56.396 56.287 0.025 0.000 1.141 121 K CB 0.384 32.892 32.500 0.013 0.000 0.857 121 K HN 0.491 nan 8.250 nan 0.000 0.514 122 E N 0.210 120.447 120.200 0.062 0.000 2.446 122 E HA 0.299 4.649 4.350 0.000 0.000 0.251 122 E C -0.965 175.717 176.600 0.136 0.000 1.087 122 E CA -0.698 55.756 56.400 0.091 0.000 0.937 122 E CB 1.265 31.034 29.700 0.114 0.000 1.254 122 E HN 0.101 nan 8.360 nan 0.000 0.479 123 L N -0.662 120.630 121.223 0.115 0.000 2.370 123 L HA 0.708 5.048 4.340 0.000 0.000 0.266 123 L C -0.022 176.853 176.870 0.009 0.000 1.002 123 L CA 0.100 54.967 54.840 0.044 0.000 0.818 123 L CB 1.600 43.651 42.059 -0.013 0.000 1.325 123 L HN 0.683 nan 8.230 nan 0.000 0.418 124 G N 2.410 111.107 108.800 -0.172 0.000 2.334 124 G HA2 0.060 4.020 3.960 0.000 0.000 0.315 124 G HA3 0.060 4.020 3.960 0.000 0.000 0.315 124 G C -1.796 172.680 174.900 -0.707 0.000 1.284 124 G CA -0.323 44.598 45.100 -0.298 0.000 0.985 124 G HN 0.760 nan 8.290 nan 0.000 0.504 125 E N -0.193 119.645 120.200 -0.604 0.000 2.202 125 E HA 0.741 5.091 4.350 0.000 0.000 0.272 125 E C -1.211 175.054 176.600 -0.559 0.000 0.951 125 E CA -0.641 55.408 56.400 -0.584 0.000 0.813 125 E CB 1.931 31.494 29.700 -0.229 0.000 1.151 125 E HN 0.693 nan 8.360 nan 0.000 0.398 126 Y N -0.248 120.054 120.300 0.004 0.000 2.805 126 Y HA 0.576 5.126 4.550 0.000 0.000 0.323 126 Y C -0.533 175.371 175.900 0.008 0.000 1.279 126 Y CA -1.489 56.614 58.100 0.006 0.000 1.103 126 Y CB 2.319 40.783 38.460 0.007 0.000 1.324 126 Y HN 0.218 nan 8.280 nan 0.000 0.498 127 V N 2.706 122.741 119.914 0.200 0.000 2.445 127 V HA 0.337 4.457 4.120 0.000 0.000 0.283 127 V C -0.718 175.433 176.094 0.094 0.000 1.014 127 V CA -0.742 61.624 62.300 0.110 0.000 0.852 127 V CB 0.753 32.620 31.823 0.074 0.000 1.021 127 V HN 0.471 nan 8.190 nan 0.000 0.435 128 L N 2.565 123.845 121.223 0.094 0.000 2.399 128 L HA 0.689 5.029 4.340 0.000 0.000 0.266 128 L C 0.404 177.327 176.870 0.088 0.000 1.114 128 L CA -0.294 54.596 54.840 0.085 0.000 0.804 128 L CB 1.057 43.173 42.059 0.094 0.000 1.146 128 L HN 0.462 nan 8.230 nan 0.000 0.451 129 T N 0.396 115.002 114.554 0.087 0.000 2.788 129 T HA 0.269 4.619 4.350 0.000 0.000 0.296 129 T C -0.739 174.044 174.700 0.138 0.000 1.009 129 T CA -0.252 61.904 62.100 0.093 0.000 0.949 129 T CB 0.226 69.125 68.868 0.052 0.000 0.946 129 T HN 0.244 nan 8.240 nan 0.000 0.453 130 Y N 4.083 124.392 120.300 0.016 0.000 2.359 130 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 130 Y C 0.602 176.514 175.900 0.021 0.000 1.058 130 Y CA -1.260 56.851 58.100 0.018 0.000 1.244 130 Y CB 0.574 39.044 38.460 0.018 0.000 1.187 130 Y HN 0.494 nan 8.280 nan 0.000 0.510 131 K N 6.726 126.884 120.400 -0.404 0.000 2.526 131 K HA 0.362 4.682 4.320 0.000 0.000 0.214 131 K C -2.655 173.736 176.600 -0.348 0.000 1.088 131 K CA -1.567 54.560 56.287 -0.267 0.000 1.058 131 K CB 1.081 33.486 32.500 -0.157 0.000 1.653 131 K HN 0.312 nan 8.250 nan 0.000 0.521 132 P HA -0.123 nan 4.420 nan 0.000 0.221 132 P C -0.422 176.877 177.300 -0.002 0.000 1.155 132 P CA 0.914 63.928 63.100 -0.143 0.000 0.812 132 P CB 0.152 31.883 31.700 0.051 0.000 0.801 133 H N -1.043 117.985 119.070 -0.071 0.000 2.840 133 H HA 0.322 4.878 4.556 0.000 0.000 0.340 133 H C -2.448 172.854 175.328 -0.042 0.000 1.004 133 H CA -2.789 53.233 56.048 -0.042 0.000 1.288 133 H CB 1.577 31.329 29.762 -0.017 0.000 1.607 133 H HN -0.237 nan 8.280 nan 0.000 0.522 134 P HA 0.013 nan 4.420 nan 0.000 0.261 134 P C 0.380 177.715 177.300 0.058 0.000 1.297 134 P CA 0.920 64.116 63.100 0.160 0.000 0.757 134 P CB 0.191 31.969 31.700 0.129 0.000 1.149 135 E N -1.270 118.846 120.200 -0.139 0.000 2.712 135 E HA 0.130 4.480 4.350 0.000 0.000 0.221 135 E C -0.859 175.544 176.600 -0.329 0.000 0.943 135 E CA 0.159 56.373 56.400 -0.309 0.000 1.259 135 E CB 1.056 30.482 29.700 -0.457 0.000 1.167 135 E HN -0.149 nan 8.360 nan 0.000 0.569 136 V N 2.643 122.401 119.914 -0.261 0.000 2.595 136 V HA 0.358 4.478 4.120 0.000 0.000 0.269 136 V C -2.677 173.393 176.094 -0.039 0.000 0.982 136 V CA -1.513 60.702 62.300 -0.142 0.000 0.873 136 V CB 1.013 32.751 31.823 -0.141 0.000 1.051 136 V HN 0.059 nan 8.190 nan 0.000 0.466 137 P HA 0.542 nan 4.420 nan 0.000 0.279 137 P C -0.640 176.679 177.300 0.032 0.000 1.239 137 P CA -0.164 62.940 63.100 0.007 0.000 0.789 137 P CB 1.020 32.720 31.700 -0.000 0.000 0.933 138 I N 2.228 122.841 120.570 0.071 0.000 2.418 138 I HA 0.255 4.425 4.170 0.000 0.000 0.287 138 I C -0.040 176.124 176.117 0.078 0.000 1.008 138 I CA -1.056 60.291 61.300 0.079 0.000 1.104 138 I CB 1.819 39.890 38.000 0.118 0.000 1.264 138 I HN 0.101 nan 8.210 nan 0.000 0.438 139 Q N 4.859 124.688 119.800 0.048 0.000 2.324 139 Q HA 0.298 4.638 4.340 0.000 0.000 0.257 139 Q C -0.817 175.203 176.000 0.034 0.000 1.080 139 Q CA -0.188 55.640 55.803 0.042 0.000 0.907 139 Q CB 0.779 29.534 28.738 0.028 0.000 1.274 139 Q HN 0.428 nan 8.270 nan 0.000 0.434 140 L N 3.384 124.633 121.223 0.043 0.000 2.257 140 L HA 0.375 4.716 4.340 0.000 0.000 0.290 140 L C -0.840 176.046 176.870 0.025 0.000 1.044 140 L CA -0.403 54.448 54.840 0.019 0.000 0.810 140 L CB 0.695 42.759 42.059 0.009 0.000 1.193 140 L HN 0.272 nan 8.230 nan 0.000 0.425 141 K N 4.308 124.713 120.400 0.009 0.000 2.297 141 K HA 0.582 4.902 4.320 0.000 0.000 0.286 141 K C -0.868 175.734 176.600 0.004 0.000 1.053 141 K CA -0.125 56.168 56.287 0.010 0.000 0.940 141 K CB 1.197 33.695 32.500 -0.003 0.000 1.019 141 K HN 0.512 nan 8.250 nan 0.000 0.475 142 V N -1.019 118.898 119.914 0.005 0.000 2.841 142 V HA 0.739 4.859 4.120 0.000 0.000 0.310 142 V C -0.842 175.198 176.094 -0.090 0.000 1.090 142 V CA -0.645 61.647 62.300 -0.013 0.000 0.930 142 V CB 2.209 34.048 31.823 0.028 0.000 1.014 142 V HN 0.550 nan 8.190 nan 0.000 0.425 143 S N 3.126 118.765 115.700 -0.101 0.000 2.746 143 S HA 0.663 5.133 4.470 0.000 0.000 0.273 143 S C -0.601 173.918 174.600 -0.136 0.000 1.172 143 S CA -0.411 57.691 58.200 -0.163 0.000 1.116 143 S CB 0.862 63.997 63.200 -0.108 0.000 1.057 143 S HN 1.070 nan 8.310 nan 0.000 0.483 144 V N 4.753 124.555 119.914 -0.188 0.000 2.953 144 V HA 0.782 4.902 4.120 0.000 0.000 0.304 144 V C 0.452 176.491 176.094 -0.092 0.000 1.073 144 V CA -0.305 61.931 62.300 -0.106 0.000 1.064 144 V CB 1.060 32.838 31.823 -0.075 0.000 1.047 144 V HN 0.824 nan 8.190 nan 0.000 0.478 145 V N 0.000 119.883 119.914 -0.052 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.275 62.300 -0.043 0.000 1.235 145 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556