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 1smc_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSTTLAIVR LDPGLPLPSR AHDGDAGVDL YSAEDVELAP GRRALVRTGV DATA SEQUENCE AVAVPFGMVG LVHPRSGLAT RVGLSIVNSP GTIDAGYRGE IKVALINLDP DATA SEQUENCE AAPIVVHRGD RIAQLLVQRV ELVELVEVSS FDEAGLAXXX R 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.006 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 1 M N 2.638 122.242 119.600 0.007 0.000 2.268 1 M HA 0.406 4.873 4.480 -0.022 0.000 0.349 1 M C 0.385 176.690 176.300 0.008 0.000 1.485 1 M CA 0.657 55.961 55.300 0.007 0.000 1.094 1 M CB 0.193 32.797 32.600 0.007 0.000 1.843 1 M HN 0.805 nan 8.290 nan 0.000 0.460 2 S N 2.656 118.361 115.700 0.008 0.000 2.855 2 S HA 0.635 5.092 4.470 -0.022 0.000 0.308 2 S C -0.282 174.324 174.600 0.010 0.000 1.077 2 S CA -0.562 57.643 58.200 0.009 0.000 0.896 2 S CB 2.021 65.225 63.200 0.006 0.000 1.339 2 S HN 0.800 nan 8.310 nan 0.000 0.602 3 T N 0.164 114.725 114.554 0.012 0.000 2.844 3 T HA 0.654 4.991 4.350 -0.022 0.000 0.274 3 T C -0.289 174.418 174.700 0.013 0.000 0.991 3 T CA -0.078 62.030 62.100 0.014 0.000 0.983 3 T CB 0.826 69.706 68.868 0.019 0.000 1.310 3 T HN 0.878 nan 8.240 nan 0.000 0.596 4 T N 0.544 115.106 114.554 0.014 0.000 2.927 4 T HA 0.673 5.010 4.350 -0.022 0.000 0.281 4 T C -0.714 173.995 174.700 0.015 0.000 0.998 4 T CA -0.822 61.286 62.100 0.013 0.000 1.019 4 T CB 1.111 69.986 68.868 0.012 0.000 1.061 4 T HN 0.427 nan 8.240 nan 0.000 0.518 5 L N 2.078 123.310 121.223 0.014 0.000 2.316 5 L HA 0.711 5.038 4.340 -0.022 0.000 0.280 5 L C 0.111 176.990 176.870 0.016 0.000 1.006 5 L CA -0.643 54.207 54.840 0.016 0.000 0.836 5 L CB 0.585 42.652 42.059 0.014 0.000 1.221 5 L HN 1.029 nan 8.230 nan 0.000 0.418 6 A N 6.049 128.879 122.820 0.017 0.000 2.488 6 A HA 0.489 4.796 4.320 -0.022 0.000 0.249 6 A C -0.368 177.225 177.584 0.015 0.000 1.083 6 A CA 0.040 52.085 52.037 0.014 0.000 0.768 6 A CB -0.012 18.996 19.000 0.012 0.000 1.017 6 A HN 0.827 nan 8.150 nan 0.000 0.496 7 I N 2.665 123.243 120.570 0.014 0.000 2.686 7 I HA 0.569 4.726 4.170 -0.022 0.000 0.295 7 I C -1.331 174.793 176.117 0.012 0.000 1.114 7 I CA -0.770 60.540 61.300 0.016 0.000 1.038 7 I CB 2.187 40.201 38.000 0.024 0.000 1.238 7 I HN 0.359 nan 8.210 nan 0.000 0.420 8 V N 7.238 127.158 119.914 0.010 0.000 2.448 8 V HA 0.489 4.596 4.120 -0.022 0.000 0.295 8 V C -0.034 176.068 176.094 0.012 0.000 1.025 8 V CA -0.662 61.641 62.300 0.005 0.000 0.859 8 V CB 1.702 33.521 31.823 -0.006 0.000 0.988 8 V HN 0.632 nan 8.190 nan 0.000 0.431 9 R N 4.378 124.885 120.500 0.012 0.000 2.296 9 R HA 0.356 4.683 4.340 -0.022 0.000 0.327 9 R C 0.831 177.136 176.300 0.009 0.000 1.137 9 R CA -0.290 55.820 56.100 0.016 0.000 1.020 9 R CB 0.536 30.843 30.300 0.012 0.000 1.110 9 R HN 0.687 nan 8.270 nan 0.000 0.499 10 L N 0.452 121.682 121.223 0.012 0.000 2.131 10 L HA -0.109 4.218 4.340 -0.022 0.000 0.210 10 L C 0.957 177.832 176.870 0.008 0.000 1.092 10 L CA 1.211 56.055 54.840 0.007 0.000 0.759 10 L CB -0.094 41.971 42.059 0.009 0.000 0.903 10 L HN 0.462 nan 8.230 nan 0.000 0.435 11 D N 0.216 120.624 120.400 0.012 0.000 2.441 11 D HA 0.158 4.785 4.640 -0.022 0.000 0.231 11 D C -1.834 174.464 176.300 -0.003 0.000 1.073 11 D CA -2.006 51.997 54.000 0.007 0.000 0.850 11 D CB 1.830 42.638 40.800 0.013 0.000 1.062 11 D HN -0.060 nan 8.370 nan 0.000 0.524 12 P HA 0.113 nan 4.420 nan 0.000 0.245 12 P C 1.064 178.347 177.300 -0.028 0.000 1.206 12 P CA 0.077 63.168 63.100 -0.015 0.000 0.781 12 P CB 0.401 32.093 31.700 -0.013 0.000 0.994 13 G N -0.112 108.669 108.800 -0.031 0.000 2.920 13 G HA2 0.137 4.084 3.960 -0.022 0.000 0.208 13 G HA3 0.137 4.084 3.960 -0.022 0.000 0.208 13 G C 0.526 175.379 174.900 -0.077 0.000 1.159 13 G CA -0.051 45.022 45.100 -0.046 0.000 0.784 13 G HN 0.211 nan 8.290 nan 0.000 0.535 14 L N 0.764 121.936 121.223 -0.085 0.000 2.344 14 L HA 0.399 4.726 4.340 -0.022 0.000 0.272 14 L C -2.131 174.623 176.870 -0.194 0.000 1.035 14 L CA -2.243 52.497 54.840 -0.167 0.000 0.807 14 L CB 1.910 43.908 42.059 -0.103 0.000 1.237 14 L HN -0.136 nan 8.230 nan 0.000 0.442 15 P HA 0.094 nan 4.420 nan 0.000 0.272 15 P C -0.582 176.683 177.300 -0.058 0.000 1.223 15 P CA -0.622 62.337 63.100 -0.235 0.000 0.784 15 P CB 0.543 32.039 31.700 -0.339 0.000 0.923 16 L N 5.042 126.280 121.223 0.024 0.000 2.559 16 L HA 0.161 4.488 4.340 -0.022 0.000 0.274 16 L C -2.010 174.968 176.870 0.181 0.000 1.205 16 L CA -1.203 53.688 54.840 0.086 0.000 0.907 16 L CB -1.008 41.078 42.059 0.046 0.000 1.153 16 L HN 0.329 nan 8.230 nan 0.000 0.490 17 P HA 0.135 nan 4.420 nan 0.000 0.265 17 P C -1.253 176.093 177.300 0.077 0.000 1.187 17 P CA 0.071 63.257 63.100 0.143 0.000 0.766 17 P CB 0.576 32.312 31.700 0.060 0.000 0.820 18 S N 1.603 117.331 115.700 0.047 0.000 2.588 18 S HA 0.527 4.984 4.470 -0.022 0.000 0.275 18 S C -0.809 173.781 174.600 -0.017 0.000 1.130 18 S CA -1.162 57.048 58.200 0.016 0.000 0.855 18 S CB 1.675 64.888 63.200 0.022 0.000 1.116 18 S HN 0.345 nan 8.310 nan 0.000 0.472 19 R N 0.713 121.201 120.500 -0.021 0.000 2.248 19 R HA 0.545 4.872 4.340 -0.022 0.000 0.328 19 R C 1.276 177.537 176.300 -0.065 0.000 1.067 19 R CA 0.194 56.276 56.100 -0.029 0.000 0.924 19 R CB 0.421 30.715 30.300 -0.011 0.000 1.013 19 R HN 0.882 nan 8.270 nan 0.000 0.454 20 A N 4.080 126.835 122.820 -0.109 0.000 1.933 20 A HA -0.089 4.218 4.320 -0.022 0.000 0.218 20 A C -0.012 177.256 177.584 -0.527 0.000 1.175 20 A CA 1.214 53.076 52.037 -0.291 0.000 0.628 20 A CB -0.221 18.604 19.000 -0.292 0.000 0.814 20 A HN 0.830 nan 8.150 nan 0.000 0.444 21 H N -2.582 116.489 119.070 0.000 0.000 2.821 21 H HA 0.338 4.880 4.556 -0.023 0.000 0.373 21 H C -0.068 175.259 175.328 -0.001 0.000 1.165 21 H CA -0.727 55.322 56.048 0.001 0.000 1.154 21 H CB 1.114 30.876 29.762 0.001 0.000 1.765 21 H HN 0.027 nan 8.280 nan 0.000 0.549 22 D N 1.909 122.385 120.400 0.127 0.000 2.133 22 D HA -0.124 4.503 4.640 -0.022 0.000 0.195 22 D C 1.661 177.989 176.300 0.047 0.000 0.997 22 D CA 1.885 55.923 54.000 0.062 0.000 0.840 22 D CB -0.093 40.737 40.800 0.050 0.000 0.947 22 D HN 0.813 nan 8.370 nan 0.000 0.452 23 G N 0.134 108.966 108.800 0.053 0.000 3.233 23 G HA2 -0.017 3.930 3.960 -0.022 0.000 0.234 23 G HA3 -0.017 3.930 3.960 -0.022 0.000 0.234 23 G C 0.021 174.940 174.900 0.032 0.000 1.137 23 G CA -0.309 44.810 45.100 0.032 0.000 0.763 23 G HN -0.011 nan 8.290 nan 0.000 0.549 24 D N 0.758 121.192 120.400 0.057 0.000 2.525 24 D HA 0.273 4.900 4.640 -0.022 0.000 0.235 24 D C 1.565 177.875 176.300 0.017 0.000 1.137 24 D CA 0.444 54.475 54.000 0.053 0.000 0.868 24 D CB 1.560 42.414 40.800 0.089 0.000 1.180 24 D HN 0.101 nan 8.370 nan 0.000 0.465 25 A N 2.802 125.624 122.820 0.003 0.000 1.972 25 A HA 0.161 4.468 4.320 -0.022 0.000 0.219 25 A C 1.172 178.725 177.584 -0.051 0.000 1.169 25 A CA 1.527 53.551 52.037 -0.022 0.000 0.635 25 A CB -0.208 18.779 19.000 -0.022 0.000 0.810 25 A HN 0.530 nan 8.150 nan 0.000 0.446 26 G N -1.651 107.119 108.800 -0.049 0.000 2.569 26 G HA2 0.540 4.487 3.960 -0.022 0.000 0.300 26 G HA3 0.540 4.487 3.960 -0.022 0.000 0.300 26 G C -0.690 174.178 174.900 -0.053 0.000 1.269 26 G CA 0.124 45.180 45.100 -0.074 0.000 0.959 26 G HN 0.930 nan 8.290 nan 0.000 0.478 27 V N -1.354 118.522 119.914 -0.064 0.000 2.581 27 V HA 0.580 4.687 4.120 -0.022 0.000 0.303 27 V C -0.856 175.176 176.094 -0.103 0.000 1.041 27 V CA -1.216 61.045 62.300 -0.064 0.000 0.907 27 V CB 1.880 33.678 31.823 -0.042 0.000 0.994 27 V HN 0.522 nan 8.190 nan 0.000 0.442 28 D N 3.990 124.299 120.400 -0.152 0.000 2.351 28 D HA 0.457 5.085 4.640 -0.022 0.000 0.251 28 D C -0.153 175.918 176.300 -0.382 0.000 1.137 28 D CA 0.280 54.123 54.000 -0.261 0.000 0.879 28 D CB 1.755 42.359 40.800 -0.328 0.000 1.181 28 D HN 0.564 nan 8.370 nan 0.000 0.448 29 L N 2.285 123.321 121.223 -0.310 0.000 2.325 29 L HA 0.350 4.677 4.340 -0.022 0.000 0.279 29 L C -0.237 176.427 176.870 -0.344 0.000 1.054 29 L CA -0.854 53.834 54.840 -0.253 0.000 0.804 29 L CB 0.569 42.576 42.059 -0.087 0.000 1.200 29 L HN 0.282 nan 8.230 nan 0.000 0.436 30 Y N 0.133 120.442 120.300 0.016 0.000 2.453 30 Y HA 0.272 4.811 4.550 -0.020 0.000 0.326 30 Y C 0.615 176.528 175.900 0.021 0.000 1.186 30 Y CA -0.403 57.708 58.100 0.018 0.000 1.200 30 Y CB 1.900 40.370 38.460 0.017 0.000 1.247 30 Y HN 0.462 nan 8.280 nan 0.000 0.482 31 S N 0.880 116.699 115.700 0.199 0.000 2.499 31 S HA 0.408 4.865 4.470 -0.022 0.000 0.275 31 S C 0.785 175.455 174.600 0.117 0.000 1.257 31 S CA -0.246 58.028 58.200 0.124 0.000 1.050 31 S CB 0.527 63.784 63.200 0.095 0.000 0.937 31 S HN 0.829 nan 8.310 nan 0.000 0.490 32 A N 4.150 127.022 122.820 0.086 0.000 2.206 32 A HA 0.174 4.481 4.320 -0.022 0.000 0.211 32 A C 0.627 178.242 177.584 0.052 0.000 1.158 32 A CA 0.386 52.459 52.037 0.061 0.000 0.761 32 A CB -0.254 18.776 19.000 0.050 0.000 0.801 32 A HN 0.896 nan 8.150 nan 0.000 0.473 33 E N -0.431 119.804 120.200 0.058 0.000 2.369 33 E HA 0.449 4.786 4.350 -0.022 0.000 0.270 33 E C -1.899 174.740 176.600 0.064 0.000 0.909 33 E CA -1.138 55.294 56.400 0.052 0.000 0.775 33 E CB 0.975 30.699 29.700 0.040 0.000 1.270 33 E HN -0.002 nan 8.360 nan 0.000 0.445 34 D N 1.178 121.619 120.400 0.069 0.000 2.264 34 D HA 0.388 5.015 4.640 -0.022 0.000 0.250 34 D C -0.948 175.378 176.300 0.042 0.000 1.113 34 D CA -0.163 53.888 54.000 0.085 0.000 0.871 34 D CB 1.887 42.755 40.800 0.113 0.000 1.167 34 D HN 0.242 nan 8.370 nan 0.000 0.447 35 V N 1.862 121.783 119.914 0.013 0.000 2.969 35 V HA 0.308 4.415 4.120 -0.022 0.000 0.304 35 V C -1.577 174.500 176.094 -0.029 0.000 1.192 35 V CA -0.701 61.599 62.300 -0.001 0.000 0.962 35 V CB 2.419 34.244 31.823 0.004 0.000 1.045 35 V HN 0.543 nan 8.190 nan 0.000 0.428 36 E N 5.184 125.371 120.200 -0.021 0.000 2.199 36 E HA 0.575 4.912 4.350 -0.022 0.000 0.265 36 E C -1.681 174.907 176.600 -0.021 0.000 0.882 36 E CA -0.699 55.682 56.400 -0.031 0.000 0.759 36 E CB 1.799 31.485 29.700 -0.024 0.000 1.148 36 E HN 0.733 nan 8.360 nan 0.000 0.412 37 L N 4.007 125.215 121.223 -0.025 0.000 2.276 37 L HA 0.526 4.853 4.340 -0.022 0.000 0.286 37 L C 0.305 177.166 176.870 -0.015 0.000 1.024 37 L CA -0.739 54.091 54.840 -0.017 0.000 0.826 37 L CB 1.324 43.372 42.059 -0.017 0.000 1.211 37 L HN 0.643 nan 8.230 nan 0.000 0.422 38 A N 5.928 128.742 122.820 -0.011 0.000 2.386 38 A HA 0.453 4.760 4.320 -0.022 0.000 0.246 38 A C -2.272 175.306 177.584 -0.009 0.000 1.089 38 A CA -1.068 50.964 52.037 -0.009 0.000 0.790 38 A CB -0.408 18.589 19.000 -0.006 0.000 1.042 38 A HN 0.451 nan 8.150 nan 0.000 0.497 39 P HA 0.159 nan 4.420 nan 0.000 0.260 39 P C 1.000 178.296 177.300 -0.007 0.000 1.172 39 P CA 2.064 65.159 63.100 -0.007 0.000 0.760 39 P CB 0.311 32.008 31.700 -0.006 0.000 0.773 40 G N 2.093 110.888 108.800 -0.007 0.000 2.212 40 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.266 40 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.266 40 G C 0.286 175.182 174.900 -0.006 0.000 0.978 40 G CA -0.265 44.831 45.100 -0.007 0.000 0.632 40 G HN 0.521 nan 8.290 nan 0.000 0.537 41 R N 0.558 121.054 120.500 -0.007 0.000 2.500 41 R HA 0.636 4.963 4.340 -0.022 0.000 0.277 41 R C 0.896 177.192 176.300 -0.006 0.000 1.026 41 R CA -0.306 55.790 56.100 -0.006 0.000 1.058 41 R CB 1.006 31.303 30.300 -0.005 0.000 1.078 41 R HN 0.763 nan 8.270 nan 0.000 0.509 42 R N -0.240 120.257 120.500 -0.005 0.000 2.892 42 R HA 0.882 5.209 4.340 -0.022 0.000 0.265 42 R C -1.185 175.114 176.300 -0.002 0.000 1.025 42 R CA -0.991 55.106 56.100 -0.005 0.000 0.982 42 R CB 1.832 32.129 30.300 -0.005 0.000 1.185 42 R HN 0.549 nan 8.270 nan 0.000 0.484 43 A N 1.166 123.985 122.820 -0.001 0.000 2.587 43 A HA 0.522 4.829 4.320 -0.022 0.000 0.293 43 A C -1.847 175.740 177.584 0.005 0.000 1.087 43 A CA -0.853 51.185 52.037 0.003 0.000 0.692 43 A CB 1.978 20.980 19.000 0.003 0.000 1.291 43 A HN 0.591 nan 8.150 nan 0.000 0.407 44 L N 2.003 123.231 121.223 0.008 0.000 2.264 44 L HA 0.631 4.958 4.340 -0.022 0.000 0.287 44 L C -1.021 175.860 176.870 0.018 0.000 1.039 44 L CA -0.146 54.701 54.840 0.012 0.000 0.829 44 L CB 0.986 43.052 42.059 0.013 0.000 1.211 44 L HN 0.416 nan 8.230 nan 0.000 0.427 45 V N 5.822 125.748 119.914 0.020 0.000 2.398 45 V HA 0.501 4.608 4.120 -0.022 0.000 0.286 45 V C 0.439 176.555 176.094 0.036 0.000 1.026 45 V CA -0.781 61.535 62.300 0.027 0.000 0.868 45 V CB 1.479 33.317 31.823 0.025 0.000 0.982 45 V HN 0.644 nan 8.190 nan 0.000 0.443 46 R N 2.107 122.632 120.500 0.042 0.000 2.438 46 R HA 0.282 4.609 4.340 -0.022 0.000 0.287 46 R C 1.083 177.419 176.300 0.060 0.000 1.077 46 R CA 0.351 56.481 56.100 0.050 0.000 1.034 46 R CB 0.788 31.116 30.300 0.046 0.000 0.993 46 R HN 0.917 nan 8.270 nan 0.000 0.459 47 T N -1.538 113.057 114.554 0.067 0.000 3.040 47 T HA 0.154 4.491 4.350 -0.022 0.000 0.250 47 T C 1.321 176.076 174.700 0.091 0.000 1.058 47 T CA 0.245 62.395 62.100 0.083 0.000 0.988 47 T CB 0.530 69.443 68.868 0.075 0.000 0.993 47 T HN 0.814 nan 8.240 nan 0.000 0.519 48 G N 1.155 109.996 108.800 0.069 0.000 2.148 48 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.254 48 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.254 48 G C 0.138 175.071 174.900 0.054 0.000 0.981 48 G CA 0.488 45.622 45.100 0.056 0.000 0.670 48 G HN 1.639 nan 8.290 nan 0.000 0.528 49 V N -3.681 116.269 119.914 0.061 0.000 3.040 49 V HA 1.029 5.136 4.120 -0.022 0.000 0.312 49 V C -0.085 176.038 176.094 0.049 0.000 1.115 49 V CA -0.422 61.910 62.300 0.053 0.000 0.998 49 V CB 2.008 33.870 31.823 0.064 0.000 1.042 49 V HN 1.916 nan 8.190 nan 0.000 0.433 50 A N 2.230 125.067 122.820 0.029 0.000 2.435 50 A HA 1.011 5.318 4.320 -0.022 0.000 0.304 50 A C -0.518 177.077 177.584 0.018 0.000 1.064 50 A CA -0.156 51.889 52.037 0.012 0.000 0.727 50 A CB 1.938 20.911 19.000 -0.046 0.000 1.284 50 A HN 2.426 nan 8.150 nan 0.000 0.415 51 V N -2.111 117.823 119.914 0.033 0.000 3.102 51 V HA 0.961 5.068 4.120 -0.022 0.000 0.312 51 V C -0.074 176.040 176.094 0.034 0.000 1.135 51 V CA -0.434 61.887 62.300 0.036 0.000 1.022 51 V CB 1.706 33.559 31.823 0.050 0.000 1.056 51 V HN 1.933 nan 8.190 nan 0.000 0.436 52 A N 2.125 124.964 122.820 0.032 0.000 2.644 52 A HA 0.714 5.021 4.320 -0.022 0.000 0.343 52 A C -0.275 177.338 177.584 0.049 0.000 1.324 52 A CA -0.509 51.552 52.037 0.039 0.000 0.846 52 A CB 0.196 19.212 19.000 0.028 0.000 1.128 52 A HN 1.178 nan 8.150 nan 0.000 0.484 53 V N 4.056 124.006 119.914 0.060 0.000 2.540 53 V HA 0.084 4.191 4.120 -0.022 0.000 0.297 53 V C -1.897 174.232 176.094 0.059 0.000 1.024 53 V CA -0.624 61.705 62.300 0.049 0.000 1.105 53 V CB 0.545 32.394 31.823 0.044 0.000 0.938 53 V HN 0.682 nan 8.190 nan 0.000 0.482 54 P HA 0.010 nan 4.420 nan 0.000 0.267 54 P C -0.321 177.044 177.300 0.107 0.000 1.200 54 P CA -0.218 62.935 63.100 0.087 0.000 0.772 54 P CB 0.277 32.018 31.700 0.069 0.000 0.855 55 F N 2.427 122.386 119.950 0.015 0.000 2.608 55 F HA 0.268 4.783 4.527 -0.020 0.000 0.380 55 F C 1.567 177.374 175.800 0.013 0.000 1.083 55 F CA 2.016 60.025 58.000 0.015 0.000 1.266 55 F CB -0.142 38.866 39.000 0.013 0.000 1.076 55 F HN 0.657 nan 8.300 nan 0.000 0.574 56 G N 4.771 113.258 108.800 -0.522 0.000 2.194 56 G HA2 -0.252 3.695 3.960 -0.022 0.000 0.236 56 G HA3 -0.252 3.695 3.960 -0.022 0.000 0.236 56 G C -0.042 174.763 174.900 -0.158 0.000 0.987 56 G CA 0.178 45.113 45.100 -0.275 0.000 0.635 56 G HN 0.630 nan 8.290 nan 0.000 0.520 57 M N -0.488 119.036 119.600 -0.127 0.000 2.796 57 M HA 0.803 5.270 4.480 -0.022 0.000 0.303 57 M C -0.610 175.647 176.300 -0.072 0.000 1.240 57 M CA -1.097 54.160 55.300 -0.071 0.000 0.831 57 M CB 2.668 35.252 32.600 -0.026 0.000 1.750 57 M HN 0.246 nan 8.290 nan 0.000 0.484 58 V N 0.111 119.999 119.914 -0.045 0.000 2.888 58 V HA 0.827 4.934 4.120 -0.022 0.000 0.309 58 V C -0.742 175.339 176.094 -0.021 0.000 1.114 58 V CA -0.321 61.959 62.300 -0.033 0.000 0.940 58 V CB 2.224 34.026 31.823 -0.035 0.000 1.021 58 V HN 0.915 nan 8.190 nan 0.000 0.426 59 G N 5.179 113.972 108.800 -0.012 0.000 2.377 59 G HA2 0.663 4.610 3.960 -0.022 0.000 0.299 59 G HA3 0.663 4.610 3.960 -0.022 0.000 0.299 59 G C -1.307 173.581 174.900 -0.019 0.000 1.150 59 G CA -0.536 44.555 45.100 -0.016 0.000 0.847 59 G HN 0.765 nan 8.290 nan 0.000 0.501 60 L N 1.713 122.911 121.223 -0.042 0.000 2.409 60 L HA 0.375 4.702 4.340 -0.022 0.000 0.272 60 L C -0.506 176.347 176.870 -0.028 0.000 0.980 60 L CA -1.009 53.827 54.840 -0.006 0.000 0.826 60 L CB 2.572 44.652 42.059 0.036 0.000 1.268 60 L HN 0.205 nan 8.230 nan 0.000 0.407 61 V N 2.547 122.506 119.914 0.074 0.000 2.333 61 V HA 0.347 4.454 4.120 -0.022 0.000 0.274 61 V C -0.168 176.057 176.094 0.218 0.000 1.028 61 V CA -0.354 61.988 62.300 0.069 0.000 0.851 61 V CB 0.627 32.468 31.823 0.031 0.000 1.000 61 V HN 0.640 nan 8.190 nan 0.000 0.456 62 H N 5.009 124.064 119.070 -0.025 0.000 2.573 62 H HA 0.421 4.956 4.556 -0.035 0.000 0.351 62 H C -2.437 172.876 175.328 -0.025 0.000 1.163 62 H CA -2.345 53.690 56.048 -0.023 0.000 1.205 62 H CB 2.515 32.265 29.762 -0.020 0.000 1.605 62 H HN 0.416 nan 8.280 nan 0.000 0.525 63 P HA 0.075 nan 4.420 nan 0.000 0.272 63 P C -0.502 176.821 177.300 0.040 0.000 1.230 63 P CA -0.250 62.872 63.100 0.038 0.000 0.788 63 P CB 0.791 32.494 31.700 0.005 0.000 0.949 64 R N 0.871 121.381 120.500 0.016 0.000 2.340 64 R HA 0.141 4.468 4.340 -0.022 0.000 0.300 64 R C 1.563 177.869 176.300 0.010 0.000 1.069 64 R CA 0.019 56.125 56.100 0.011 0.000 0.984 64 R CB 0.481 30.779 30.300 -0.003 0.000 1.003 64 R HN 0.590 nan 8.270 nan 0.000 0.459 65 S N 2.434 118.142 115.700 0.013 0.000 2.345 65 S HA -0.126 4.331 4.470 -0.022 0.000 0.220 65 S C 2.015 176.618 174.600 0.006 0.000 1.031 65 S CA 0.905 59.110 58.200 0.008 0.000 0.996 65 S CB -0.582 62.624 63.200 0.010 0.000 0.882 65 S HN 0.776 nan 8.310 nan 0.000 0.445 66 G N 2.739 111.544 108.800 0.008 0.000 2.721 66 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.218 66 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.218 66 G C 1.432 176.335 174.900 0.005 0.000 1.265 66 G CA 1.332 46.437 45.100 0.008 0.000 0.796 66 G HN 0.510 nan 8.290 nan 0.000 0.620 67 L N 0.930 122.155 121.223 0.004 0.000 2.197 67 L HA -0.201 4.126 4.340 -0.022 0.000 0.215 67 L C 3.392 180.260 176.870 -0.002 0.000 1.095 67 L CA 1.019 55.860 54.840 0.001 0.000 0.764 67 L CB -0.414 41.644 42.059 -0.001 0.000 0.897 67 L HN 0.387 nan 8.230 nan 0.000 0.436 68 A N -0.632 122.186 122.820 -0.002 0.000 1.877 68 A HA -0.190 4.117 4.320 -0.022 0.000 0.216 68 A C 2.365 179.946 177.584 -0.005 0.000 1.186 68 A CA 2.323 54.357 52.037 -0.005 0.000 0.620 68 A CB -0.768 18.228 19.000 -0.006 0.000 0.822 68 A HN 0.361 nan 8.150 nan 0.000 0.443 69 T N -0.574 113.978 114.554 -0.003 0.000 2.732 69 T HA -0.076 4.261 4.350 -0.022 0.000 0.261 69 T C 2.116 176.815 174.700 -0.002 0.000 1.040 69 T CA 1.391 63.490 62.100 -0.003 0.000 1.145 69 T CB -0.203 68.664 68.868 -0.001 0.000 0.866 69 T HN 0.464 nan 8.240 nan 0.000 0.427 70 R N 0.604 121.104 120.500 -0.000 0.000 2.096 70 R HA -0.027 4.300 4.340 -0.022 0.000 0.235 70 R C 2.188 178.486 176.300 -0.002 0.000 1.127 70 R CA 1.565 57.666 56.100 0.000 0.000 0.968 70 R CB -0.132 30.169 30.300 0.003 0.000 0.861 70 R HN 0.454 nan 8.270 nan 0.000 0.440 71 V N -5.677 114.235 119.914 -0.004 0.000 3.382 71 V HA 0.473 4.580 4.120 -0.022 0.000 0.296 71 V C 0.731 176.820 176.094 -0.008 0.000 1.529 71 V CA 0.293 62.589 62.300 -0.007 0.000 1.048 71 V CB 0.769 32.587 31.823 -0.009 0.000 0.878 71 V HN 0.340 nan 8.190 nan 0.000 0.442 72 G N 1.230 110.025 108.800 -0.008 0.000 2.136 72 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.242 72 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.242 72 G C -0.285 174.609 174.900 -0.010 0.000 0.989 72 G CA 0.346 45.440 45.100 -0.009 0.000 0.682 72 G HN 0.804 nan 8.290 nan 0.000 0.522 73 L N 1.355 122.572 121.223 -0.010 0.000 2.410 73 L HA 0.752 5.079 4.340 -0.022 0.000 0.273 73 L C 0.500 177.364 176.870 -0.010 0.000 1.152 73 L CA 0.973 55.807 54.840 -0.010 0.000 0.855 73 L CB 1.409 43.462 42.059 -0.010 0.000 1.129 73 L HN 0.360 nan 8.230 nan 0.000 0.463 74 S N 4.205 119.899 115.700 -0.010 0.000 2.794 74 S HA 0.723 5.180 4.470 -0.022 0.000 0.299 74 S C -1.062 173.532 174.600 -0.011 0.000 1.179 74 S CA -0.701 57.492 58.200 -0.012 0.000 0.838 74 S CB 0.950 64.141 63.200 -0.015 0.000 1.206 74 S HN 0.457 nan 8.310 nan 0.000 0.523 75 I N 2.371 122.933 120.570 -0.013 0.000 2.439 75 I HA 0.307 4.464 4.170 -0.022 0.000 0.285 75 I C 0.936 177.044 176.117 -0.016 0.000 1.021 75 I CA -0.586 60.708 61.300 -0.010 0.000 1.091 75 I CB 2.014 40.011 38.000 -0.004 0.000 1.242 75 I HN 0.485 nan 8.210 nan 0.000 0.439 76 V N 4.633 124.538 119.914 -0.014 0.000 2.324 76 V HA -0.268 3.839 4.120 -0.022 0.000 0.250 76 V C 1.793 177.875 176.094 -0.019 0.000 1.060 76 V CA 2.206 64.497 62.300 -0.016 0.000 1.042 76 V CB -0.656 31.159 31.823 -0.013 0.000 0.650 76 V HN 0.970 nan 8.190 nan 0.000 0.450 77 N N -0.662 118.026 118.700 -0.019 0.000 2.251 77 N HA 0.037 4.764 4.740 -0.022 0.000 0.217 77 N C 0.534 176.030 175.510 -0.024 0.000 1.124 77 N CA 0.189 53.225 53.050 -0.023 0.000 0.843 77 N CB 0.244 38.716 38.487 -0.025 0.000 1.024 77 N HN 0.323 nan 8.380 nan 0.000 0.501 78 S N 2.755 118.439 115.700 -0.026 0.000 2.563 78 S HA 0.091 4.548 4.470 -0.022 0.000 0.294 78 S C -2.041 172.525 174.600 -0.056 0.000 1.279 78 S CA -0.735 57.444 58.200 -0.036 0.000 1.069 78 S CB 0.023 63.192 63.200 -0.052 0.000 0.828 78 S HN 0.322 nan 8.310 nan 0.000 0.497 79 P HA 0.305 nan 4.420 nan 0.000 0.285 79 P C -0.063 177.250 177.300 0.021 0.000 1.259 79 P CA -0.452 62.643 63.100 -0.007 0.000 0.794 79 P CB 0.684 32.379 31.700 -0.008 0.000 0.940 80 G N 1.985 110.806 108.800 0.034 0.000 2.378 80 G HA2 0.301 4.248 3.960 -0.022 0.000 0.255 80 G HA3 0.301 4.248 3.960 -0.022 0.000 0.255 80 G C -0.258 174.640 174.900 -0.003 0.000 1.270 80 G CA -0.120 44.980 45.100 -0.001 0.000 0.876 80 G HN 0.439 nan 8.290 nan 0.000 0.521 81 T N 3.801 118.334 114.554 -0.034 0.000 2.733 81 T HA 0.328 4.665 4.350 -0.022 0.000 0.294 81 T C 0.213 174.865 174.700 -0.080 0.000 0.956 81 T CA -0.297 61.779 62.100 -0.040 0.000 0.987 81 T CB 0.856 69.701 68.868 -0.040 0.000 0.920 81 T HN 0.230 nan 8.240 nan 0.000 0.470 82 I N 3.998 124.533 120.570 -0.057 0.000 2.306 82 I HA 0.270 4.427 4.170 -0.022 0.000 0.288 82 I C 0.443 176.551 176.117 -0.014 0.000 1.036 82 I CA -0.977 60.288 61.300 -0.059 0.000 1.221 82 I CB 0.666 38.668 38.000 0.003 0.000 1.385 82 I HN 0.528 nan 8.210 nan 0.000 0.472 83 D N 4.596 124.988 120.400 -0.013 0.000 2.362 83 D HA 0.188 4.815 4.640 -0.022 0.000 0.242 83 D C 1.164 177.508 176.300 0.075 0.000 1.132 83 D CA -0.089 53.922 54.000 0.019 0.000 0.907 83 D CB 1.808 42.621 40.800 0.021 0.000 1.195 83 D HN 0.581 nan 8.370 nan 0.000 0.429 84 A N 2.113 124.958 122.820 0.042 0.000 1.948 84 A HA -0.142 4.165 4.320 -0.022 0.000 0.220 84 A C 1.947 179.602 177.584 0.118 0.000 1.177 84 A CA 2.043 54.122 52.037 0.069 0.000 0.636 84 A CB -0.667 18.355 19.000 0.036 0.000 0.815 84 A HN 0.654 nan 8.150 nan 0.000 0.449 85 G N -2.982 105.896 108.800 0.129 0.000 2.880 85 G HA2 0.162 4.109 3.960 -0.022 0.000 0.209 85 G HA3 0.162 4.109 3.960 -0.022 0.000 0.209 85 G C 0.367 175.355 174.900 0.147 0.000 1.157 85 G CA 0.062 45.241 45.100 0.131 0.000 0.779 85 G HN 0.443 nan 8.290 nan 0.000 0.539 86 Y N 1.705 122.022 120.300 0.028 0.000 2.465 86 Y HA 0.372 4.929 4.550 0.012 0.000 0.331 86 Y C 1.076 176.988 175.900 0.021 0.000 1.102 86 Y CA -0.685 57.427 58.100 0.021 0.000 1.358 86 Y CB 0.799 39.268 38.460 0.015 0.000 1.213 86 Y HN -0.100 nan 8.280 nan 0.000 0.525 87 R N 3.898 124.104 120.500 -0.489 0.000 2.535 87 R HA 0.240 4.567 4.340 -0.022 0.000 0.323 87 R C 0.576 176.524 176.300 -0.586 0.000 0.979 87 R CA 0.303 56.166 56.100 -0.397 0.000 1.120 87 R CB 0.435 30.617 30.300 -0.196 0.000 1.306 87 R HN 0.847 nan 8.270 nan 0.000 0.540 88 G N 0.655 108.691 108.800 -1.274 0.000 2.621 88 G HA2 0.060 4.007 3.960 -0.022 0.000 0.271 88 G HA3 0.060 4.007 3.960 -0.022 0.000 0.271 88 G C -0.510 174.184 174.900 -0.344 0.000 1.236 88 G CA -0.409 44.220 45.100 -0.785 0.000 0.958 88 G HN 0.117 nan 8.290 nan 0.000 0.512 89 E N -0.893 119.293 120.200 -0.023 0.000 2.384 89 E HA 0.113 4.450 4.350 -0.022 0.000 0.266 89 E C 0.037 176.790 176.600 0.255 0.000 1.012 89 E CA -0.234 56.225 56.400 0.098 0.000 0.901 89 E CB 0.385 30.128 29.700 0.073 0.000 0.967 89 E HN 0.219 nan 8.360 nan 0.000 0.435 90 I N 4.926 125.617 120.570 0.201 0.000 2.416 90 I HA 0.116 4.273 4.170 -0.022 0.000 0.288 90 I C 0.285 176.463 176.117 0.102 0.000 1.051 90 I CA 0.172 61.573 61.300 0.169 0.000 1.375 90 I CB 0.637 38.707 38.000 0.117 0.000 1.407 90 I HN 0.367 nan 8.210 nan 0.000 0.516 91 K N 5.257 125.701 120.400 0.073 0.000 2.328 91 K HA 0.717 5.024 4.320 -0.022 0.000 0.246 91 K C -1.345 175.268 176.600 0.022 0.000 0.955 91 K CA -0.847 55.468 56.287 0.047 0.000 0.817 91 K CB 2.963 35.492 32.500 0.047 0.000 1.208 91 K HN 0.237 nan 8.250 nan 0.000 0.432 92 V N 1.551 121.477 119.914 0.019 0.000 2.444 92 V HA 0.323 4.430 4.120 -0.022 0.000 0.294 92 V C -0.282 175.816 176.094 0.006 0.000 1.022 92 V CA -0.947 61.359 62.300 0.010 0.000 0.850 92 V CB 1.461 33.291 31.823 0.012 0.000 0.992 92 V HN 0.919 nan 8.190 nan 0.000 0.426 93 A N 6.778 129.597 122.820 -0.000 0.000 2.990 93 A HA 0.511 4.818 4.320 -0.022 0.000 0.282 93 A C 0.124 177.706 177.584 -0.003 0.000 1.688 93 A CA -0.164 51.871 52.037 -0.003 0.000 1.391 93 A CB -0.687 18.308 19.000 -0.008 0.000 1.112 93 A HN 0.805 nan 8.150 nan 0.000 0.588 94 L N 1.464 122.686 121.223 -0.001 0.000 2.426 94 L HA 0.402 4.729 4.340 -0.022 0.000 0.271 94 L C 0.214 177.080 176.870 -0.006 0.000 1.169 94 L CA 0.205 55.043 54.840 -0.003 0.000 0.836 94 L CB 0.787 42.844 42.059 -0.003 0.000 1.112 94 L HN 0.633 nan 8.230 nan 0.000 0.465 95 I N 2.454 123.019 120.570 -0.008 0.000 2.722 95 I HA 0.287 4.444 4.170 -0.022 0.000 0.295 95 I C -0.854 175.256 176.117 -0.010 0.000 1.161 95 I CA -0.636 60.659 61.300 -0.009 0.000 1.032 95 I CB 2.148 40.142 38.000 -0.009 0.000 1.244 95 I HN 0.525 nan 8.210 nan 0.000 0.421 96 N N 7.310 126.004 118.700 -0.010 0.000 2.469 96 N HA 0.291 5.018 4.740 -0.022 0.000 0.239 96 N C 0.035 175.539 175.510 -0.010 0.000 1.053 96 N CA -0.121 52.922 53.050 -0.011 0.000 0.937 96 N CB 0.691 39.171 38.487 -0.012 0.000 1.163 96 N HN 0.691 nan 8.380 nan 0.000 0.509 97 L N 1.296 122.513 121.223 -0.010 0.000 2.591 97 L HA 0.188 4.515 4.340 -0.022 0.000 0.228 97 L C 0.434 177.299 176.870 -0.009 0.000 1.133 97 L CA -0.095 54.739 54.840 -0.010 0.000 0.880 97 L CB -0.307 41.745 42.059 -0.011 0.000 1.033 97 L HN 0.468 nan 8.230 nan 0.000 0.450 98 D N 0.626 121.020 120.400 -0.009 0.000 2.382 98 D HA 0.066 4.694 4.640 -0.022 0.000 0.245 98 D C -1.406 174.889 176.300 -0.007 0.000 1.120 98 D CA -1.381 52.615 54.000 -0.008 0.000 0.890 98 D CB 1.374 42.170 40.800 -0.008 0.000 1.201 98 D HN -0.112 nan 8.370 nan 0.000 0.433 99 P HA 0.094 nan 4.420 nan 0.000 0.236 99 P C -0.159 177.139 177.300 -0.005 0.000 1.177 99 P CA 0.517 63.614 63.100 -0.005 0.000 0.773 99 P CB 0.542 32.239 31.700 -0.005 0.000 0.878 100 A N -1.337 121.480 122.820 -0.005 0.000 1.999 100 A HA 0.588 4.895 4.320 -0.022 0.000 0.190 100 A C 0.975 178.556 177.584 -0.005 0.000 1.737 100 A CA 0.453 52.487 52.037 -0.004 0.000 1.257 100 A CB -0.339 18.659 19.000 -0.003 0.000 1.401 100 A HN 0.139 nan 8.150 nan 0.000 0.430 101 A N 1.823 124.640 122.820 -0.006 0.000 2.276 101 A HA 0.665 4.972 4.320 -0.022 0.000 0.300 101 A C -2.764 174.814 177.584 -0.010 0.000 1.235 101 A CA -1.507 50.525 52.037 -0.007 0.000 0.867 101 A CB -0.187 18.809 19.000 -0.006 0.000 1.137 101 A HN 0.168 nan 8.150 nan 0.000 0.527 102 P HA 0.209 nan 4.420 nan 0.000 0.268 102 P C -0.665 176.621 177.300 -0.023 0.000 1.208 102 P CA 0.281 63.371 63.100 -0.016 0.000 0.777 102 P CB 0.425 32.116 31.700 -0.015 0.000 0.875 103 I N 1.215 121.767 120.570 -0.029 0.000 2.404 103 I HA 0.274 4.431 4.170 -0.022 0.000 0.293 103 I C -0.396 175.682 176.117 -0.066 0.000 0.992 103 I CA -0.987 60.288 61.300 -0.042 0.000 1.149 103 I CB 1.768 39.748 38.000 -0.034 0.000 1.315 103 I HN -0.063 nan 8.210 nan 0.000 0.446 104 V N 7.190 127.041 119.914 -0.105 0.000 2.370 104 V HA 0.344 4.451 4.120 -0.022 0.000 0.283 104 V C -0.001 175.933 176.094 -0.267 0.000 1.023 104 V CA -0.653 61.534 62.300 -0.187 0.000 0.857 104 V CB 1.798 33.490 31.823 -0.218 0.000 0.985 104 V HN 0.392 nan 8.190 nan 0.000 0.443 105 V N 5.048 124.829 119.914 -0.222 0.000 2.398 105 V HA 0.446 4.553 4.120 -0.022 0.000 0.286 105 V C -0.324 175.668 176.094 -0.170 0.000 1.026 105 V CA -0.583 61.624 62.300 -0.155 0.000 0.868 105 V CB 1.401 33.194 31.823 -0.050 0.000 0.982 105 V HN 0.900 nan 8.190 nan 0.000 0.443 106 H N 2.817 121.905 119.070 0.030 0.000 2.499 106 H HA 0.474 5.016 4.556 -0.022 0.000 0.340 106 H C 0.376 175.727 175.328 0.038 0.000 1.148 106 H CA -0.911 55.154 56.048 0.028 0.000 1.215 106 H CB 1.150 30.926 29.762 0.024 0.000 1.529 106 H HN 0.575 nan 8.280 nan 0.000 0.510 107 R N 1.451 122.052 120.500 0.169 0.000 2.494 107 R HA -0.023 4.304 4.340 -0.022 0.000 0.291 107 R C 0.646 176.998 176.300 0.087 0.000 0.953 107 R CA 1.389 57.548 56.100 0.098 0.000 1.098 107 R CB -0.412 29.922 30.300 0.056 0.000 0.911 107 R HN 1.076 nan 8.270 nan 0.000 0.407 108 G N 2.979 111.833 108.800 0.089 0.000 2.195 108 G HA2 -0.235 3.712 3.960 -0.022 0.000 0.246 108 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.246 108 G C -0.393 174.627 174.900 0.200 0.000 0.984 108 G CA 0.173 45.308 45.100 0.058 0.000 0.633 108 G HN 0.679 nan 8.290 nan 0.000 0.525 109 D N 0.827 121.349 120.400 0.203 0.000 2.372 109 D HA 0.448 5.075 4.640 -0.022 0.000 0.243 109 D C 1.059 177.491 176.300 0.221 0.000 1.121 109 D CA -0.066 54.054 54.000 0.200 0.000 0.898 109 D CB 0.454 41.332 40.800 0.130 0.000 1.202 109 D HN 0.385 nan 8.370 nan 0.000 0.428 110 R N 1.627 122.202 120.500 0.126 0.000 2.347 110 R HA 0.261 4.588 4.340 -0.022 0.000 0.304 110 R C 1.013 177.293 176.300 -0.034 0.000 1.072 110 R CA -0.020 56.040 56.100 -0.066 0.000 0.980 110 R CB 0.544 30.767 30.300 -0.128 0.000 0.986 110 R HN 0.542 nan 8.270 nan 0.000 0.448 111 I N -1.725 118.813 120.570 -0.053 0.000 4.327 111 I HA 0.512 4.669 4.170 -0.022 0.000 0.331 111 I C 0.177 176.277 176.117 -0.029 0.000 1.348 111 I CA -0.246 61.041 61.300 -0.021 0.000 1.152 111 I CB 0.884 38.886 38.000 0.003 0.000 1.151 111 I HN 0.496 nan 8.210 nan 0.000 0.410 112 A N 1.566 124.352 122.820 -0.057 0.000 2.511 112 A HA 0.687 4.994 4.320 -0.022 0.000 0.293 112 A C -1.705 175.839 177.584 -0.066 0.000 1.098 112 A CA -0.614 51.400 52.037 -0.037 0.000 0.643 112 A CB 1.012 20.002 19.000 -0.016 0.000 1.302 112 A HN 0.391 nan 8.150 nan 0.000 0.446 113 Q N -0.262 119.514 119.800 -0.040 0.000 2.423 113 Q HA 0.804 5.131 4.340 -0.022 0.000 0.278 113 Q C -1.749 174.196 176.000 -0.091 0.000 1.097 113 Q CA -0.851 54.908 55.803 -0.072 0.000 0.809 113 Q CB 2.127 30.829 28.738 -0.061 0.000 1.391 113 Q HN 1.030 nan 8.270 nan 0.000 0.428 114 L N 2.398 123.557 121.223 -0.106 0.000 2.325 114 L HA 0.517 4.844 4.340 -0.022 0.000 0.281 114 L C -1.928 174.856 176.870 -0.143 0.000 1.004 114 L CA -0.522 54.251 54.840 -0.113 0.000 0.823 114 L CB 1.511 43.533 42.059 -0.060 0.000 1.236 114 L HN 0.718 nan 8.230 nan 0.000 0.415 115 L N 5.140 126.235 121.223 -0.214 0.000 2.352 115 L HA 0.736 5.063 4.340 -0.022 0.000 0.269 115 L C -0.578 176.225 176.870 -0.110 0.000 1.034 115 L CA -0.532 54.194 54.840 -0.190 0.000 0.806 115 L CB 2.089 43.964 42.059 -0.307 0.000 1.244 115 L HN 0.346 nan 8.230 nan 0.000 0.447 116 V N 1.265 121.136 119.914 -0.071 0.000 2.638 116 V HA 0.602 4.709 4.120 -0.022 0.000 0.306 116 V C -0.571 175.503 176.094 -0.034 0.000 1.052 116 V CA -0.665 61.609 62.300 -0.042 0.000 0.885 116 V CB 1.746 33.554 31.823 -0.024 0.000 0.999 116 V HN 0.759 nan 8.190 nan 0.000 0.424 117 Q N 2.377 122.161 119.800 -0.027 0.000 2.456 117 Q HA 0.576 4.903 4.340 -0.022 0.000 0.283 117 Q C -0.855 175.131 176.000 -0.022 0.000 1.084 117 Q CA -1.070 54.721 55.803 -0.020 0.000 0.801 117 Q CB 3.125 31.855 28.738 -0.013 0.000 1.434 117 Q HN 0.612 nan 8.270 nan 0.000 0.419 118 R N 0.305 120.793 120.500 -0.020 0.000 2.679 118 R HA 0.319 4.646 4.340 -0.022 0.000 0.268 118 R C -0.633 175.646 176.300 -0.035 0.000 1.044 118 R CA -0.015 56.069 56.100 -0.028 0.000 1.105 118 R CB 0.637 30.926 30.300 -0.018 0.000 0.989 118 R HN 0.277 nan 8.270 nan 0.000 0.447 119 V N 2.248 122.129 119.914 -0.056 0.000 2.876 119 V HA 0.193 4.300 4.120 -0.022 0.000 0.312 119 V C -0.924 175.130 176.094 -0.067 0.000 1.085 119 V CA -0.785 61.480 62.300 -0.059 0.000 0.945 119 V CB 2.218 33.998 31.823 -0.072 0.000 1.017 119 V HN 0.669 nan 8.190 nan 0.000 0.428 120 E N 5.670 125.841 120.200 -0.048 0.000 2.152 120 E HA 0.284 4.622 4.350 -0.022 0.000 0.285 120 E C -0.587 175.983 176.600 -0.050 0.000 1.043 120 E CA -0.147 56.228 56.400 -0.040 0.000 0.839 120 E CB 1.402 31.090 29.700 -0.021 0.000 1.069 120 E HN 0.539 nan 8.360 nan 0.000 0.399 121 L N 4.357 125.542 121.223 -0.064 0.000 2.423 121 L HA 0.087 4.414 4.340 -0.022 0.000 0.249 121 L C 0.422 177.280 176.870 -0.020 0.000 1.276 121 L CA -0.664 54.136 54.840 -0.068 0.000 1.199 121 L CB -0.268 41.719 42.059 -0.121 0.000 1.407 121 L HN 0.236 nan 8.230 nan 0.000 0.410 122 V N -0.716 119.190 119.914 -0.013 0.000 2.740 122 V HA 0.099 4.206 4.120 -0.022 0.000 0.303 122 V C 0.434 176.535 176.094 0.012 0.000 1.054 122 V CA -0.580 61.722 62.300 0.003 0.000 1.106 122 V CB 1.053 32.879 31.823 0.005 0.000 0.957 122 V HN 0.689 nan 8.190 nan 0.000 0.486 123 E N 3.492 123.703 120.200 0.018 0.000 2.105 123 E HA 0.334 4.671 4.350 -0.022 0.000 0.285 123 E C -0.925 175.687 176.600 0.021 0.000 1.055 123 E CA -0.886 55.527 56.400 0.022 0.000 0.843 123 E CB 0.976 30.691 29.700 0.025 0.000 1.067 123 E HN 0.714 nan 8.360 nan 0.000 0.398 124 L N 4.782 126.017 121.223 0.019 0.000 2.462 124 L HA 0.057 4.384 4.340 -0.022 0.000 0.272 124 L C -0.470 176.411 176.870 0.019 0.000 1.166 124 L CA 0.377 55.229 54.840 0.020 0.000 0.880 124 L CB 1.037 43.106 42.059 0.016 0.000 1.142 124 L HN 0.367 nan 8.230 nan 0.000 0.473 125 V N 3.778 123.706 119.914 0.023 0.000 2.349 125 V HA 0.253 4.360 4.120 -0.022 0.000 0.284 125 V C 0.223 176.324 176.094 0.011 0.000 1.014 125 V CA -0.908 61.403 62.300 0.018 0.000 0.826 125 V CB 1.318 33.155 31.823 0.023 0.000 1.009 125 V HN 0.738 nan 8.190 nan 0.000 0.431 126 E N 3.940 124.138 120.200 -0.003 0.000 2.360 126 E HA 0.432 4.769 4.350 -0.022 0.000 0.269 126 E C -0.560 176.021 176.600 -0.030 0.000 1.022 126 E CA -0.277 56.109 56.400 -0.023 0.000 0.887 126 E CB 1.387 31.071 29.700 -0.027 0.000 0.990 126 E HN 0.654 nan 8.360 nan 0.000 0.426 127 V N 1.559 121.435 119.914 -0.062 0.000 2.823 127 V HA 0.342 4.449 4.120 -0.022 0.000 0.312 127 V C 0.765 176.787 176.094 -0.120 0.000 1.072 127 V CA 0.055 62.313 62.300 -0.070 0.000 0.937 127 V CB 1.535 33.332 31.823 -0.044 0.000 1.013 127 V HN 0.792 nan 8.190 nan 0.000 0.430 128 S N 2.026 117.671 115.700 -0.091 0.000 2.387 128 S HA 0.117 4.574 4.470 -0.022 0.000 0.226 128 S C 0.900 175.418 174.600 -0.137 0.000 1.026 128 S CA 0.737 58.881 58.200 -0.094 0.000 0.972 128 S CB -0.417 62.749 63.200 -0.056 0.000 0.814 128 S HN 2.180 nan 8.310 nan 0.000 0.477 129 S N -1.303 114.309 115.700 -0.146 0.000 2.565 129 S HA 0.583 5.040 4.470 -0.022 0.000 0.269 129 S C -0.042 174.474 174.600 -0.140 0.000 1.153 129 S CA -0.903 57.181 58.200 -0.193 0.000 0.835 129 S CB -0.128 63.021 63.200 -0.084 0.000 1.122 129 S HN 0.097 nan 8.310 nan 0.000 0.462 130 F N 0.886 120.835 119.950 -0.001 0.000 2.234 130 F HA -0.012 4.501 4.527 -0.023 0.000 0.299 130 F C 2.187 177.987 175.800 -0.001 0.000 1.087 130 F CA 1.358 59.358 58.000 -0.001 0.000 1.340 130 F CB -0.195 38.805 39.000 -0.001 0.000 1.031 130 F HN 0.695 nan 8.300 nan 0.000 0.500 131 D N 0.171 120.672 120.400 0.167 0.000 2.097 131 D HA -0.174 4.453 4.640 -0.022 0.000 0.195 131 D C 1.878 178.217 176.300 0.065 0.000 0.989 131 D CA 1.353 55.410 54.000 0.096 0.000 0.827 131 D CB -0.007 40.831 40.800 0.063 0.000 0.966 131 D HN 0.274 nan 8.370 nan 0.000 0.456 132 E N -0.634 119.592 120.200 0.043 0.000 2.358 132 E HA 0.044 4.381 4.350 -0.022 0.000 0.195 132 E C 1.558 178.179 176.600 0.034 0.000 1.010 132 E CA 0.476 56.891 56.400 0.025 0.000 0.856 132 E CB 0.197 29.899 29.700 0.004 0.000 0.795 132 E HN 0.231 nan 8.360 nan 0.000 0.504 133 A N 0.284 123.139 122.820 0.058 0.000 2.218 133 A HA 0.281 4.588 4.320 -0.022 0.000 0.209 133 A C 1.617 179.245 177.584 0.073 0.000 1.168 133 A CA 0.629 52.708 52.037 0.069 0.000 0.804 133 A CB -0.170 18.892 19.000 0.103 0.000 0.834 133 A HN 0.264 nan 8.150 nan 0.000 0.482 134 G N -0.917 107.926 108.800 0.072 0.000 2.225 134 G HA2 -0.199 3.748 3.960 -0.022 0.000 0.264 134 G HA3 -0.199 3.748 3.960 -0.022 0.000 0.264 134 G C 0.275 175.208 174.900 0.055 0.000 1.060 134 G CA 0.456 45.589 45.100 0.055 0.000 0.833 134 G HN 0.597 nan 8.290 nan 0.000 0.498 135 L N -0.846 120.430 121.223 0.089 0.000 3.229 135 L HA 0.550 4.877 4.340 -0.022 0.000 0.286 135 L C 1.538 178.384 176.870 -0.040 0.000 1.239 135 L CA 0.154 55.014 54.840 0.034 0.000 1.035 135 L CB 0.187 42.303 42.059 0.094 0.000 1.408 135 L HN 0.459 nan 8.230 nan 0.000 0.593 140 R N 0.000 120.476 120.500 -0.040 0.000 2.786 140 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 140 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 140 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535