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 3m1n_1_A DATA FIRST_RESID 25 DATA SEQUENCE GPGRGFGKRR HPKKLTPLAY KQFIPNVAEK TLGASGRYEG KISRNSERFK DATA SEQUENCE ELTPNYNPDI IFKDEENTGA DRLMTQRCKD KLNALAISVM NQWPGVKLRV DATA SEQUENCE TEGWDEDGHH SEESLHYEGR AVDITTSDRD RSKYGMLARL AVEAGFDWVY DATA SEQUENCE YESKAHIHCS VKAE 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.019 3.960 -1.568 0.000 0.244 25 G C 0.000 174.911 174.900 0.019 0.000 0.946 25 G CA 0.000 45.107 45.100 0.011 0.000 0.502 26 P HA 0.346 nan 4.420 nan 0.000 0.233 26 P C 0.916 178.318 177.300 0.171 0.000 1.167 26 P CA 1.474 64.564 63.100 -0.017 0.000 0.770 26 P CB 0.161 31.727 31.700 -0.222 0.000 0.837 27 G N 0.066 108.979 108.800 0.189 0.000 2.515 27 G HA2 -0.110 2.909 3.960 -1.568 0.000 0.686 27 G HA3 -0.110 2.909 3.960 -1.568 0.000 0.686 27 G C -1.029 173.984 174.900 0.190 0.000 1.274 27 G CA -0.805 44.412 45.100 0.195 0.000 0.874 27 G HN 0.448 nan 8.290 nan 0.000 0.631 28 R N 0.153 120.699 120.500 0.078 0.000 2.623 28 R HA 0.451 3.850 4.340 -1.568 0.000 0.271 28 R C 1.672 177.921 176.300 -0.085 0.000 1.043 28 R CA 2.008 58.117 56.100 0.014 0.000 1.083 28 R CB 0.143 30.439 30.300 -0.007 0.000 0.974 28 R HN 2.462 nan 8.270 nan 0.000 0.436 29 G N 2.816 111.534 108.800 -0.136 0.000 2.238 29 G HA2 -0.254 2.765 3.960 -1.568 0.000 0.217 29 G HA3 -0.254 2.765 3.960 -1.568 0.000 0.217 29 G C 0.325 174.940 174.900 -0.475 0.000 0.996 29 G CA 0.027 44.927 45.100 -0.334 0.000 0.632 29 G HN 0.592 nan 8.290 nan 0.000 0.503 30 F N 2.404 122.352 119.950 -0.003 0.000 2.684 30 F HA 0.524 4.111 4.527 -1.568 0.000 0.298 30 F C 1.791 177.589 175.800 -0.004 0.000 1.120 30 F CA -0.124 57.874 58.000 -0.003 0.000 1.332 30 F CB 0.724 39.722 39.000 -0.003 0.000 0.986 30 F HN 0.378 nan 8.300 nan 0.000 0.524 31 G N -0.202 108.661 108.800 0.105 0.000 2.509 31 G HA2 0.114 3.133 3.960 -1.568 0.000 0.269 31 G HA3 0.114 3.133 3.960 -1.568 0.000 0.269 31 G C -0.348 174.579 174.900 0.045 0.000 1.416 31 G CA -0.589 44.550 45.100 0.066 0.000 1.052 31 G HN -0.122 nan 8.290 nan 0.000 0.542 32 K N 0.787 121.202 120.400 0.026 0.000 2.437 32 K HA -0.010 3.369 4.320 -1.568 0.000 0.277 32 K C 0.262 176.864 176.600 0.004 0.000 1.073 32 K CA 0.281 56.576 56.287 0.014 0.000 1.105 32 K CB -0.014 32.490 32.500 0.007 0.000 0.881 32 K HN 0.332 nan 8.250 nan 0.000 0.475 33 R N 3.789 124.292 120.500 0.004 0.000 2.351 33 R HA 0.031 3.430 4.340 -1.568 0.000 0.318 33 R C 1.518 177.810 176.300 -0.014 0.000 1.055 33 R CA -0.056 56.039 56.100 -0.008 0.000 0.968 33 R CB 0.632 30.930 30.300 -0.004 0.000 0.974 33 R HN 0.561 nan 8.270 nan 0.000 0.439 34 R N 2.350 122.838 120.500 -0.020 0.000 2.090 34 R HA -0.124 3.275 4.340 -1.568 0.000 0.228 34 R C 0.164 176.452 176.300 -0.020 0.000 1.110 34 R CA 1.975 58.063 56.100 -0.019 0.000 0.973 34 R CB 0.206 30.494 30.300 -0.022 0.000 0.869 34 R HN 0.783 nan 8.270 nan 0.000 0.440 35 H N 1.769 120.826 119.070 -0.022 0.000 2.379 35 H HA 0.413 4.028 4.556 -1.568 0.000 0.229 35 H C -2.393 172.923 175.328 -0.020 0.000 1.423 35 H CA -1.765 54.270 56.048 -0.021 0.000 1.375 35 H CB -0.011 29.738 29.762 -0.022 0.000 1.592 35 H HN 0.301 nan 8.280 nan 0.000 0.507 36 P HA 0.284 nan 4.420 nan 0.000 0.269 36 P C 0.426 177.717 177.300 -0.015 0.000 1.209 36 P CA 0.125 63.216 63.100 -0.015 0.000 0.776 36 P CB 0.542 32.233 31.700 -0.016 0.000 0.876 37 K N 1.131 121.525 120.400 -0.010 0.000 2.527 37 K HA 0.347 3.727 4.320 -1.568 0.000 0.278 37 K C 0.774 177.367 176.600 -0.011 0.000 0.981 37 K CA 0.438 56.721 56.287 -0.008 0.000 1.009 37 K CB -1.037 31.463 32.500 -0.001 0.000 0.895 37 K HN 0.821 nan 8.250 nan 0.000 0.493 38 K N 2.393 122.786 120.400 -0.011 0.000 2.401 38 K HA 0.479 3.859 4.320 -1.568 0.000 0.278 38 K C 0.484 177.079 176.600 -0.009 0.000 1.018 38 K CA -0.168 56.110 56.287 -0.015 0.000 0.981 38 K CB -0.252 32.243 32.500 -0.009 0.000 0.933 38 K HN 0.582 nan 8.250 nan 0.000 0.477 39 L N 1.517 122.730 121.223 -0.016 0.000 2.464 39 L HA 0.223 3.622 4.340 -1.568 0.000 0.264 39 L C 0.827 177.703 176.870 0.009 0.000 1.199 39 L CA -0.569 54.268 54.840 -0.005 0.000 0.818 39 L CB 1.030 43.081 42.059 -0.014 0.000 1.102 39 L HN 0.750 nan 8.230 nan 0.000 0.473 40 T N 2.212 116.778 114.554 0.019 0.000 2.743 40 T HA 0.293 3.702 4.350 -1.568 0.000 0.293 40 T C -2.319 172.409 174.700 0.047 0.000 0.945 40 T CA -1.232 60.886 62.100 0.031 0.000 1.030 40 T CB 0.894 69.779 68.868 0.028 0.000 0.912 40 T HN 0.334 nan 8.240 nan 0.000 0.483 41 P HA 0.137 nan 4.420 nan 0.000 0.269 41 P C -0.099 177.265 177.300 0.106 0.000 1.209 41 P CA -0.372 62.785 63.100 0.094 0.000 0.776 41 P CB 0.502 32.277 31.700 0.125 0.000 0.876 42 L N 0.867 122.167 121.223 0.128 0.000 2.439 42 L HA 0.499 3.898 4.340 -1.568 0.000 0.261 42 L C 0.999 178.046 176.870 0.295 0.000 1.153 42 L CA -0.845 54.095 54.840 0.167 0.000 0.808 42 L CB 0.241 42.400 42.059 0.166 0.000 1.126 42 L HN 0.382 nan 8.230 nan 0.000 0.460 43 A N 1.087 124.030 122.820 0.205 0.000 2.279 43 A HA 0.306 3.685 4.320 -1.568 0.000 0.303 43 A C -0.775 176.816 177.584 0.012 0.000 1.108 43 A CA -0.380 51.737 52.037 0.133 0.000 0.830 43 A CB 0.323 19.348 19.000 0.042 0.000 1.106 43 A HN 0.546 nan 8.150 nan 0.000 0.493 44 Y N 1.467 121.486 120.300 -0.468 0.000 2.810 44 Y HA 0.096 3.706 4.550 -1.567 0.000 0.332 44 Y C 1.001 176.690 175.900 -0.350 0.000 1.243 44 Y CA 1.017 58.579 58.100 -0.896 0.000 1.537 44 Y CB 0.236 38.287 38.460 -0.681 0.000 1.265 44 Y HN 0.841 nan 8.280 nan 0.000 0.572 45 K N 1.839 121.875 120.400 -0.607 0.000 3.547 45 K HA -0.323 3.056 4.320 -1.568 0.000 0.309 45 K C 0.069 176.773 176.600 0.173 0.000 1.324 45 K CA 1.272 57.420 56.287 -0.231 0.000 0.988 45 K CB -1.371 30.898 32.500 -0.386 0.000 1.261 45 K HN 0.936 nan 8.250 nan 0.000 0.444 46 Q N 0.205 120.058 119.800 0.088 0.000 2.340 46 Q HA 0.386 3.786 4.340 -1.568 0.000 0.249 46 Q C -0.365 175.744 176.000 0.182 0.000 0.957 46 Q CA -0.302 55.511 55.803 0.016 0.000 0.882 46 Q CB 0.446 29.177 28.738 -0.012 0.000 1.235 46 Q HN 0.151 nan 8.270 nan 0.000 0.439 47 F N 1.629 121.593 119.950 0.024 0.000 2.576 47 F HA 0.725 4.319 4.527 -1.554 0.000 0.313 47 F C -1.193 174.525 175.800 -0.137 0.000 1.078 47 F CA -1.199 56.690 58.000 -0.186 0.000 0.921 47 F CB 1.047 39.774 39.000 -0.455 0.000 1.232 47 F HN 0.277 nan 8.300 nan 0.000 0.459 48 I N 3.205 123.727 120.570 -0.080 0.000 2.534 48 I HA 0.387 3.616 4.170 -1.568 0.000 0.288 48 I C -2.516 173.654 176.117 0.089 0.000 1.077 48 I CA -2.305 59.007 61.300 0.019 0.000 1.051 48 I CB 2.763 40.765 38.000 0.002 0.000 1.234 48 I HN 0.353 nan 8.210 nan 0.000 0.425 49 P HA 0.041 nan 4.420 nan 0.000 0.272 49 P C -0.552 176.967 177.300 0.366 0.000 1.230 49 P CA -0.356 62.894 63.100 0.250 0.000 0.788 49 P CB 0.585 32.431 31.700 0.245 0.000 0.949 50 N N 1.024 119.851 118.700 0.212 0.000 3.303 50 N HA 0.209 4.008 4.740 -1.568 0.000 0.304 50 N C -0.732 174.995 175.510 0.362 0.000 1.302 50 N CA -0.154 52.975 53.050 0.133 0.000 1.213 50 N CB -1.021 37.431 38.487 -0.059 0.000 1.481 50 N HN 0.162 nan 8.380 nan 0.000 0.546 51 V N -2.354 117.929 119.914 0.616 0.000 3.202 51 V HA 0.820 3.999 4.120 -1.568 0.000 0.306 51 V C 0.020 176.279 176.094 0.276 0.000 1.283 51 V CA -1.571 60.958 62.300 0.383 0.000 1.065 51 V CB 0.805 32.749 31.823 0.202 0.000 1.079 51 V HN 0.186 nan 8.190 nan 0.000 0.448 52 A N 0.080 122.885 122.820 -0.024 0.000 2.498 52 A HA 0.317 3.696 4.320 -1.568 0.000 0.239 52 A C 1.191 178.392 177.584 -0.638 0.000 1.068 52 A CA 0.752 52.583 52.037 -0.344 0.000 0.766 52 A CB -0.055 18.782 19.000 -0.272 0.000 1.003 52 A HN 1.191 nan 8.150 nan 0.000 0.497 53 E N 1.749 121.142 120.200 -1.344 0.000 2.065 53 E HA -0.269 3.141 4.350 -1.568 0.000 0.201 53 E C 1.606 177.780 176.600 -0.710 0.000 1.016 53 E CA 1.922 57.285 56.400 -1.727 0.000 0.818 53 E CB -0.064 28.516 29.700 -1.867 0.000 0.749 53 E HN 0.741 nan 8.360 nan 0.000 0.453 54 K N 1.052 121.167 120.400 -0.475 0.000 2.525 54 K HA -0.032 3.347 4.320 -1.568 0.000 0.192 54 K C 0.505 177.007 176.600 -0.162 0.000 1.029 54 K CA 0.833 56.975 56.287 -0.241 0.000 1.029 54 K CB -0.447 31.948 32.500 -0.174 0.000 0.814 54 K HN 0.133 nan 8.250 nan 0.000 0.503 55 T N -0.911 113.535 114.554 -0.180 0.000 2.860 55 T HA 0.140 3.549 4.350 -1.568 0.000 0.299 55 T C 1.309 175.980 174.700 -0.049 0.000 1.045 55 T CA -0.849 61.197 62.100 -0.090 0.000 1.071 55 T CB 0.760 69.591 68.868 -0.062 0.000 0.985 55 T HN -0.083 nan 8.240 nan 0.000 0.537 56 L N 2.093 123.304 121.223 -0.020 0.000 2.131 56 L HA 0.142 3.541 4.340 -1.568 0.000 0.210 56 L C 2.785 179.665 176.870 0.016 0.000 1.092 56 L CA 1.997 56.835 54.840 -0.002 0.000 0.759 56 L CB -1.760 40.300 42.059 0.001 0.000 0.903 56 L HN 1.040 nan 8.230 nan 0.000 0.435 57 G N -1.924 106.894 108.800 0.029 0.000 2.744 57 G HA2 0.207 3.226 3.960 -1.568 0.000 0.211 57 G HA3 0.207 3.226 3.960 -1.568 0.000 0.211 57 G C 1.020 175.975 174.900 0.091 0.000 1.143 57 G CA 0.785 45.919 45.100 0.057 0.000 0.788 57 G HN 0.508 nan 8.290 nan 0.000 0.534 58 A N -0.019 122.846 122.820 0.076 0.000 3.411 58 A HA 0.652 4.031 4.320 -1.568 0.000 0.197 58 A C 1.797 179.428 177.584 0.078 0.000 1.630 58 A CA 0.728 52.839 52.037 0.124 0.000 1.807 58 A CB -0.273 18.755 19.000 0.046 0.000 1.519 58 A HN 0.060 nan 8.150 nan 0.000 0.502 59 S N -0.528 115.180 115.700 0.013 0.000 2.556 59 S HA 0.434 3.963 4.470 -1.568 0.000 0.216 59 S C 0.929 175.526 174.600 -0.005 0.000 0.970 59 S CA 0.723 58.942 58.200 0.030 0.000 0.912 59 S CB -0.420 62.812 63.200 0.054 0.000 0.790 59 S HN 1.861 nan 8.310 nan 0.000 0.504 60 G N 2.291 111.070 108.800 -0.034 0.000 2.752 60 G HA2 -0.222 2.797 3.960 -1.568 0.000 0.234 60 G HA3 -0.222 2.797 3.960 -1.568 0.000 0.234 60 G C -0.652 174.237 174.900 -0.018 0.000 1.367 60 G CA -0.838 44.247 45.100 -0.025 0.000 0.879 60 G HN 0.295 nan 8.290 nan 0.000 0.563 61 R N -0.802 119.699 120.500 0.002 0.000 2.643 61 R HA 0.218 3.617 4.340 -1.568 0.000 0.270 61 R C 0.255 176.606 176.300 0.085 0.000 1.061 61 R CA -0.377 55.744 56.100 0.034 0.000 1.107 61 R CB 0.267 30.585 30.300 0.031 0.000 0.999 61 R HN 0.583 nan 8.270 nan 0.000 0.460 62 Y N 1.793 122.075 120.300 -0.030 0.000 2.544 62 Y HA -0.048 4.597 4.550 0.158 0.000 0.330 62 Y C 0.783 176.692 175.900 0.015 0.000 1.136 62 Y CA 0.541 58.639 58.100 -0.003 0.000 1.417 62 Y CB 0.542 39.002 38.460 0.000 0.000 1.229 62 Y HN 0.609 nan 8.280 nan 0.000 0.532 63 E N 4.323 124.347 120.200 -0.293 0.000 2.474 63 E HA 0.293 3.702 4.350 -1.568 0.000 0.195 63 E C 0.554 176.880 176.600 -0.457 0.000 1.039 63 E CA 0.397 56.632 56.400 -0.275 0.000 0.881 63 E CB 0.150 29.759 29.700 -0.152 0.000 0.970 63 E HN 0.967 nan 8.360 nan 0.000 0.486 64 G N 2.764 110.908 108.800 -1.093 0.000 2.587 64 G HA2 -0.195 2.824 3.960 -1.568 0.000 0.686 64 G HA3 -0.195 2.824 3.960 -1.568 0.000 0.686 64 G C -0.698 173.955 174.900 -0.411 0.000 1.236 64 G CA -0.678 43.913 45.100 -0.848 0.000 0.820 64 G HN 0.151 nan 8.290 nan 0.000 0.645 65 K N 0.462 120.839 120.400 -0.037 0.000 2.382 65 K HA 0.502 3.882 4.320 -1.568 0.000 0.275 65 K C 0.054 176.751 176.600 0.160 0.000 1.009 65 K CA -0.317 56.091 56.287 0.201 0.000 0.970 65 K CB 0.891 33.541 32.500 0.251 0.000 0.934 65 K HN 0.457 nan 8.250 nan 0.000 0.479 66 I N 3.266 124.011 120.570 0.293 0.000 2.315 66 I HA 0.050 3.279 4.170 -1.568 0.000 0.291 66 I C 0.170 176.567 176.117 0.466 0.000 1.006 66 I CA -0.501 60.970 61.300 0.285 0.000 1.265 66 I CB 1.661 39.765 38.000 0.174 0.000 1.387 66 I HN 0.836 nan 8.210 nan 0.000 0.475 67 S N 5.755 121.639 115.700 0.306 0.000 2.690 67 S HA 0.436 3.965 4.470 -1.568 0.000 0.291 67 S C 0.893 175.635 174.600 0.236 0.000 1.138 67 S CA -0.822 57.553 58.200 0.291 0.000 1.013 67 S CB 2.133 65.399 63.200 0.110 0.000 1.053 67 S HN 0.710 nan 8.310 nan 0.000 0.539 68 R N 1.270 121.847 120.500 0.127 0.000 2.096 68 R HA -0.119 3.280 4.340 -1.568 0.000 0.235 68 R C 0.789 176.798 176.300 -0.485 0.000 1.127 68 R CA 1.926 57.792 56.100 -0.391 0.000 0.968 68 R CB -0.644 29.491 30.300 -0.276 0.000 0.861 68 R HN 0.937 nan 8.270 nan 0.000 0.440 69 N N 0.164 118.757 118.700 -0.178 0.000 2.597 69 N HA 0.005 3.804 4.740 -1.568 0.000 0.269 69 N C -0.676 174.815 175.510 -0.031 0.000 1.204 69 N CA -0.242 52.745 53.050 -0.106 0.000 0.947 69 N CB 0.783 39.227 38.487 -0.071 0.000 1.258 69 N HN 0.070 nan 8.380 nan 0.000 0.508 70 S N -1.133 114.571 115.700 0.006 0.000 2.806 70 S HA 0.362 3.891 4.470 -1.568 0.000 0.315 70 S C 0.437 175.088 174.600 0.085 0.000 1.127 70 S CA -0.809 57.422 58.200 0.052 0.000 0.918 70 S CB 1.863 65.108 63.200 0.075 0.000 1.240 70 S HN 0.026 nan 8.310 nan 0.000 0.552 71 E N -0.260 119.978 120.200 0.064 0.000 2.447 71 E HA 0.204 3.613 4.350 -1.568 0.000 0.204 71 E C 1.742 178.361 176.600 0.031 0.000 0.977 71 E CA -0.016 56.417 56.400 0.055 0.000 0.950 71 E CB 0.096 29.811 29.700 0.026 0.000 0.975 71 E HN 0.548 nan 8.360 nan 0.000 0.496 72 R N -0.090 120.424 120.500 0.023 0.000 2.189 72 R HA -0.071 3.328 4.340 -1.568 0.000 0.223 72 R C 2.033 178.305 176.300 -0.048 0.000 1.092 72 R CA 0.698 56.786 56.100 -0.019 0.000 0.989 72 R CB -0.262 30.024 30.300 -0.024 0.000 0.876 72 R HN 0.081 nan 8.270 nan 0.000 0.457 73 F N 1.895 121.763 119.950 -0.135 0.000 2.202 73 F HA -0.197 3.385 4.527 -1.575 0.000 0.301 73 F C 1.465 177.146 175.800 -0.198 0.000 1.082 73 F CA 1.540 59.405 58.000 -0.224 0.000 1.313 73 F CB 0.135 39.038 39.000 -0.160 0.000 1.024 73 F HN -0.185 nan 8.300 nan 0.000 0.495 74 K N 0.048 120.386 120.400 -0.103 0.000 2.366 74 K HA -0.095 3.285 4.320 -1.568 0.000 0.198 74 K C 1.644 178.116 176.600 -0.213 0.000 1.044 74 K CA 1.200 57.397 56.287 -0.151 0.000 0.973 74 K CB -0.139 32.363 32.500 0.003 0.000 0.767 74 K HN 0.394 nan 8.250 nan 0.000 0.475 75 E N 0.324 120.401 120.200 -0.204 0.000 2.358 75 E HA -0.058 3.352 4.350 -1.568 0.000 0.195 75 E C -0.223 176.223 176.600 -0.258 0.000 1.010 75 E CA 0.146 56.434 56.400 -0.188 0.000 0.856 75 E CB 0.208 29.824 29.700 -0.141 0.000 0.795 75 E HN 0.001 nan 8.360 nan 0.000 0.504 76 L N 0.828 121.809 121.223 -0.404 0.000 2.397 76 L HA 0.166 3.565 4.340 -1.568 0.000 0.271 76 L C 0.377 177.004 176.870 -0.405 0.000 1.148 76 L CA 0.677 55.244 54.840 -0.455 0.000 0.825 76 L CB 1.300 42.930 42.059 -0.715 0.000 1.117 76 L HN -0.170 nan 8.230 nan 0.000 0.456 77 T N 4.495 118.867 114.554 -0.303 0.000 2.863 77 T HA 0.686 4.096 4.350 -1.568 0.000 0.285 77 T C -2.703 171.828 174.700 -0.281 0.000 1.009 77 T CA -1.793 60.157 62.100 -0.250 0.000 0.989 77 T CB 1.738 70.506 68.868 -0.167 0.000 1.004 77 T HN 0.280 nan 8.240 nan 0.000 0.455 78 P HA 0.327 nan 4.420 nan 0.000 0.284 78 P C -1.036 175.899 177.300 -0.608 0.000 1.253 78 P CA -0.674 62.107 63.100 -0.531 0.000 0.800 78 P CB 0.495 31.779 31.700 -0.693 0.000 0.961 79 N N 2.165 120.509 118.700 -0.593 0.000 2.457 79 N HA 0.146 3.945 4.740 -1.568 0.000 0.250 79 N C -0.783 174.448 175.510 -0.465 0.000 0.982 79 N CA -0.254 52.578 53.050 -0.363 0.000 0.941 79 N CB 0.250 38.703 38.487 -0.058 0.000 1.120 79 N HN 0.270 nan 8.380 nan 0.000 0.505 80 Y N 0.992 121.270 120.300 -0.037 0.000 2.607 80 Y HA 0.248 3.859 4.550 -1.565 0.000 0.266 80 Y C 0.817 176.770 175.900 0.087 0.000 1.178 80 Y CA -0.810 57.286 58.100 -0.007 0.000 1.226 80 Y CB -0.333 38.116 38.460 -0.017 0.000 1.144 80 Y HN 0.448 nan 8.280 nan 0.000 0.528 81 N N 3.609 122.458 118.700 0.248 0.000 2.315 81 N HA -0.077 3.722 4.740 -1.568 0.000 0.270 81 N C -1.655 173.986 175.510 0.218 0.000 1.329 81 N CA -0.643 52.536 53.050 0.215 0.000 0.860 81 N CB 0.985 39.590 38.487 0.198 0.000 1.095 81 N HN 0.109 nan 8.380 nan 0.000 0.487 82 P HA -0.015 nan 4.420 nan 0.000 0.226 82 P C -0.093 177.270 177.300 0.105 0.000 1.153 82 P CA 0.849 64.026 63.100 0.128 0.000 0.777 82 P CB 0.412 32.166 31.700 0.091 0.000 0.794 83 D N -0.485 119.973 120.400 0.096 0.000 2.328 83 D HA 0.166 3.866 4.640 -1.568 0.000 0.221 83 D C 0.618 176.946 176.300 0.046 0.000 1.072 83 D CA 0.276 54.317 54.000 0.067 0.000 0.850 83 D CB 0.294 41.130 40.800 0.060 0.000 0.922 83 D HN 0.280 nan 8.370 nan 0.000 0.516 84 I N 1.207 121.811 120.570 0.057 0.000 2.436 84 I HA 0.280 3.509 4.170 -1.568 0.000 0.289 84 I C -0.068 176.002 176.117 -0.078 0.000 1.010 84 I CA -0.818 60.442 61.300 -0.068 0.000 1.098 84 I CB 2.435 40.346 38.000 -0.149 0.000 1.266 84 I HN -0.365 nan 8.210 nan 0.000 0.434 85 I N 5.904 126.384 120.570 -0.150 0.000 2.352 85 I HA 0.178 3.407 4.170 -1.568 0.000 0.290 85 I C -0.755 175.211 176.117 -0.252 0.000 1.036 85 I CA -0.025 61.221 61.300 -0.091 0.000 1.336 85 I CB 0.331 38.302 38.000 -0.048 0.000 1.407 85 I HN 0.341 nan 8.210 nan 0.000 0.497 86 F N 6.432 126.409 119.950 0.044 0.000 2.361 86 F HA 0.275 3.859 4.527 -1.571 0.000 0.364 86 F C 1.401 177.228 175.800 0.045 0.000 1.120 86 F CA -0.518 57.509 58.000 0.045 0.000 1.102 86 F CB 1.226 40.259 39.000 0.054 0.000 1.183 86 F HN 0.466 nan 8.300 nan 0.000 0.476 87 K N 1.647 122.132 120.400 0.140 0.000 2.074 87 K HA -0.261 3.118 4.320 -1.568 0.000 0.209 87 K C 0.371 177.048 176.600 0.129 0.000 1.048 87 K CA 1.896 58.245 56.287 0.104 0.000 0.926 87 K CB -0.099 32.441 32.500 0.066 0.000 0.713 87 K HN 0.720 nan 8.250 nan 0.000 0.444 88 D N 0.594 121.092 120.400 0.163 0.000 2.697 88 D HA -0.181 3.518 4.640 -1.568 0.000 0.238 88 D C 0.471 176.831 176.300 0.099 0.000 1.152 88 D CA 1.076 55.160 54.000 0.140 0.000 0.666 88 D CB -1.092 39.792 40.800 0.141 0.000 1.037 88 D HN 0.604 nan 8.370 nan 0.000 0.423 89 E N -0.287 119.966 120.200 0.089 0.000 2.160 89 E HA -0.230 3.180 4.350 -1.568 0.000 0.195 89 E C 1.315 177.952 176.600 0.063 0.000 0.991 89 E CA 1.007 57.449 56.400 0.069 0.000 0.810 89 E CB 0.188 29.926 29.700 0.064 0.000 0.742 89 E HN 0.353 nan 8.360 nan 0.000 0.466 90 E N 0.636 120.875 120.200 0.065 0.000 2.347 90 E HA -0.129 3.280 4.350 -1.568 0.000 0.196 90 E C 0.494 177.120 176.600 0.044 0.000 1.008 90 E CA 0.431 56.859 56.400 0.047 0.000 0.852 90 E CB -0.308 29.408 29.700 0.027 0.000 0.783 90 E HN 0.274 nan 8.360 nan 0.000 0.505 91 N N 0.055 118.789 118.700 0.057 0.000 2.740 91 N HA -0.179 3.620 4.740 -1.568 0.000 0.248 91 N C 0.326 175.869 175.510 0.055 0.000 1.062 91 N CA 1.209 54.293 53.050 0.056 0.000 0.704 91 N CB -1.267 37.248 38.487 0.046 0.000 0.968 91 N HN 0.281 nan 8.380 nan 0.000 0.547 92 T N -5.040 109.552 114.554 0.064 0.000 2.975 92 T HA 0.430 3.839 4.350 -1.568 0.000 0.261 92 T C 1.484 176.245 174.700 0.101 0.000 0.984 92 T CA 0.734 62.878 62.100 0.074 0.000 0.911 92 T CB 0.429 69.335 68.868 0.063 0.000 1.127 92 T HN 0.978 nan 8.240 nan 0.000 0.514 93 G N 1.368 110.223 108.800 0.091 0.000 2.155 93 G HA2 -0.226 2.793 3.960 -1.568 0.000 0.257 93 G HA3 -0.226 2.793 3.960 -1.568 0.000 0.257 93 G C 1.182 176.143 174.900 0.101 0.000 0.983 93 G CA 0.342 45.484 45.100 0.071 0.000 0.676 93 G HN 1.105 nan 8.290 nan 0.000 0.528 94 A N 1.147 124.073 122.820 0.176 0.000 1.940 94 A HA 0.007 3.386 4.320 -1.568 0.000 0.219 94 A C 2.223 179.991 177.584 0.307 0.000 1.176 94 A CA 2.267 54.503 52.037 0.331 0.000 0.631 94 A CB -0.447 18.681 19.000 0.213 0.000 0.814 94 A HN 0.958 nan 8.150 nan 0.000 0.446 95 D N -0.076 120.449 120.400 0.209 0.000 2.228 95 D HA -0.220 3.479 4.640 -1.568 0.000 0.203 95 D C 1.722 178.114 176.300 0.153 0.000 0.988 95 D CA 1.372 55.526 54.000 0.257 0.000 0.864 95 D CB -0.598 40.402 40.800 0.335 0.000 0.928 95 D HN 0.543 nan 8.370 nan 0.000 0.469 96 R N -0.439 119.960 120.500 -0.169 0.000 2.193 96 R HA 0.202 3.601 4.340 -1.568 0.000 0.213 96 R C 0.569 176.709 176.300 -0.266 0.000 1.055 96 R CA 0.048 55.826 56.100 -0.538 0.000 0.995 96 R CB 0.054 29.922 30.300 -0.721 0.000 0.893 96 R HN 0.231 nan 8.270 nan 0.000 0.459 97 L N 2.788 123.961 121.223 -0.083 0.000 2.278 97 L HA 0.335 3.734 4.340 -1.568 0.000 0.287 97 L C 0.151 176.951 176.870 -0.117 0.000 1.072 97 L CA -0.102 54.646 54.840 -0.154 0.000 0.819 97 L CB 0.864 42.820 42.059 -0.171 0.000 1.176 97 L HN 0.108 nan 8.230 nan 0.000 0.435 98 M N 1.171 120.668 119.600 -0.171 0.000 2.813 98 M HA 0.518 4.057 4.480 -1.568 0.000 0.270 98 M C -0.421 175.795 176.300 -0.139 0.000 1.267 98 M CA -0.872 54.370 55.300 -0.096 0.000 0.822 98 M CB 2.093 34.703 32.600 0.016 0.000 1.671 98 M HN 0.357 nan 8.290 nan 0.000 0.468 99 T N -1.389 113.107 114.554 -0.096 0.000 2.828 99 T HA 0.189 3.598 4.350 -1.568 0.000 0.290 99 T C 0.713 175.363 174.700 -0.084 0.000 1.019 99 T CA 0.005 62.044 62.100 -0.103 0.000 1.031 99 T CB 1.320 70.145 68.868 -0.072 0.000 1.001 99 T HN 0.841 nan 8.240 nan 0.000 0.531 100 Q N 0.627 120.375 119.800 -0.088 0.000 2.096 100 Q HA -0.149 3.251 4.340 -1.568 0.000 0.204 100 Q C 2.421 178.379 176.000 -0.070 0.000 0.982 100 Q CA 1.886 57.644 55.803 -0.075 0.000 0.850 100 Q CB -0.346 28.350 28.738 -0.070 0.000 0.901 100 Q HN 0.796 nan 8.270 nan 0.000 0.422 101 R N -1.029 119.428 120.500 -0.071 0.000 2.081 101 R HA -0.138 3.261 4.340 -1.568 0.000 0.235 101 R C 2.469 178.702 176.300 -0.112 0.000 1.131 101 R CA 1.455 57.502 56.100 -0.087 0.000 0.960 101 R CB -0.841 29.416 30.300 -0.072 0.000 0.856 101 R HN 0.502 nan 8.270 nan 0.000 0.436 102 C N 0.965 120.230 119.300 -0.058 0.000 2.432 102 C HA -0.098 3.421 4.460 -1.568 0.000 0.277 102 C C 2.688 177.673 174.990 -0.009 0.000 1.249 102 C CA 1.259 60.276 59.018 -0.001 0.000 1.725 102 C CB -0.758 27.025 27.740 0.071 0.000 2.028 102 C HN 0.541 nan 8.230 nan 0.000 0.477 103 K N 0.196 120.587 120.400 -0.015 0.000 2.032 103 K HA -0.183 3.196 4.320 -1.568 0.000 0.209 103 K C 1.637 178.218 176.600 -0.032 0.000 1.048 103 K CA 2.303 58.590 56.287 0.000 0.000 0.927 103 K CB -0.355 32.131 32.500 -0.024 0.000 0.712 103 K HN 0.466 nan 8.250 nan 0.000 0.441 104 D N 0.719 121.072 120.400 -0.078 0.000 2.104 104 D HA -0.157 3.542 4.640 -1.568 0.000 0.194 104 D C 1.872 178.076 176.300 -0.159 0.000 0.994 104 D CA 1.151 55.091 54.000 -0.099 0.000 0.830 104 D CB -0.030 40.706 40.800 -0.107 0.000 0.959 104 D HN 0.131 nan 8.370 nan 0.000 0.452 105 K N 0.329 120.538 120.400 -0.317 0.000 2.103 105 K HA -0.036 3.343 4.320 -1.568 0.000 0.204 105 K C 2.146 178.541 176.600 -0.343 0.000 1.052 105 K CA 0.117 56.055 56.287 -0.581 0.000 0.945 105 K CB -0.701 30.964 32.500 -1.392 0.000 0.722 105 K HN 0.158 nan 8.250 nan 0.000 0.443 106 L N 1.717 122.895 121.223 -0.075 0.000 2.093 106 L HA -0.105 3.294 4.340 -1.568 0.000 0.208 106 L C 1.505 178.445 176.870 0.116 0.000 1.085 106 L CA 1.628 56.612 54.840 0.241 0.000 0.755 106 L CB -0.410 41.816 42.059 0.279 0.000 0.904 106 L HN 0.233 nan 8.230 nan 0.000 0.435 107 N N -0.945 117.786 118.700 0.050 0.000 2.188 107 N HA -0.137 3.662 4.740 -1.568 0.000 0.184 107 N C 1.851 177.377 175.510 0.027 0.000 1.018 107 N CA 0.874 53.950 53.050 0.044 0.000 0.858 107 N CB -0.187 38.318 38.487 0.029 0.000 0.989 107 N HN 0.458 nan 8.380 nan 0.000 0.426 108 A N 1.286 124.105 122.820 -0.003 0.000 1.902 108 A HA -0.129 3.251 4.320 -1.568 0.000 0.217 108 A C 2.123 179.725 177.584 0.030 0.000 1.181 108 A CA 1.041 53.076 52.037 -0.005 0.000 0.623 108 A CB -0.639 18.335 19.000 -0.043 0.000 0.818 108 A HN 0.261 nan 8.150 nan 0.000 0.443 109 L N -0.334 120.934 121.223 0.075 0.000 2.093 109 L HA 0.016 3.415 4.340 -1.568 0.000 0.208 109 L C 2.614 179.531 176.870 0.079 0.000 1.085 109 L CA 2.014 56.921 54.840 0.111 0.000 0.755 109 L CB -0.768 41.430 42.059 0.231 0.000 0.904 109 L HN 0.333 nan 8.230 nan 0.000 0.435 110 A N 0.021 122.883 122.820 0.070 0.000 1.917 110 A HA -0.236 3.143 4.320 -1.568 0.000 0.219 110 A C 2.263 179.876 177.584 0.048 0.000 1.182 110 A CA 2.310 54.380 52.037 0.054 0.000 0.633 110 A CB -0.952 18.078 19.000 0.050 0.000 0.819 110 A HN 0.533 nan 8.150 nan 0.000 0.448 111 I N 0.596 121.189 120.570 0.037 0.000 2.127 111 I HA -0.294 2.935 4.170 -1.568 0.000 0.241 111 I C 2.928 179.053 176.117 0.013 0.000 1.075 111 I CA 1.848 63.162 61.300 0.024 0.000 1.334 111 I CB -0.326 37.682 38.000 0.014 0.000 1.040 111 I HN 0.521 nan 8.210 nan 0.000 0.405 112 S N 0.096 115.801 115.700 0.008 0.000 2.406 112 S HA -0.083 3.446 4.470 -1.568 0.000 0.228 112 S C 1.998 176.573 174.600 -0.042 0.000 1.020 112 S CA 0.825 59.009 58.200 -0.027 0.000 0.965 112 S CB -0.845 62.336 63.200 -0.031 0.000 0.798 112 S HN 0.231 nan 8.310 nan 0.000 0.488 113 V N 2.531 122.464 119.914 0.032 0.000 2.287 113 V HA -0.203 2.976 4.120 -1.568 0.000 0.248 113 V C 2.646 178.819 176.094 0.131 0.000 1.053 113 V CA 2.395 64.770 62.300 0.125 0.000 1.027 113 V CB -0.801 31.144 31.823 0.203 0.000 0.646 113 V HN 0.521 nan 8.190 nan 0.000 0.447 114 M N -0.249 119.403 119.600 0.087 0.000 2.229 114 M HA -0.113 3.427 4.480 -1.568 0.000 0.264 114 M C 2.029 178.352 176.300 0.038 0.000 1.063 114 M CA 1.388 56.739 55.300 0.085 0.000 1.114 114 M CB -0.576 32.062 32.600 0.063 0.000 1.387 114 M HN 0.337 nan 8.290 nan 0.000 0.420 115 N N 0.407 119.098 118.700 -0.015 0.000 2.188 115 N HA -0.171 3.628 4.740 -1.568 0.000 0.184 115 N C 1.715 177.146 175.510 -0.130 0.000 1.018 115 N CA 1.227 54.243 53.050 -0.057 0.000 0.858 115 N CB -0.299 38.148 38.487 -0.066 0.000 0.989 115 N HN 0.339 nan 8.380 nan 0.000 0.426 116 Q N -0.722 118.927 119.800 -0.252 0.000 2.083 116 Q HA -0.022 3.378 4.340 -1.568 0.000 0.198 116 Q C -0.474 175.219 176.000 -0.512 0.000 0.969 116 Q CA 1.033 56.492 55.803 -0.573 0.000 0.838 116 Q CB 0.227 28.276 28.738 -1.148 0.000 0.900 116 Q HN 0.256 nan 8.270 nan 0.000 0.436 117 W N 1.088 122.393 121.300 0.009 0.000 2.517 117 W HA 0.398 4.116 4.660 -1.569 0.000 0.301 117 W C -2.583 173.941 176.519 0.009 0.000 1.002 117 W CA -2.579 54.771 57.345 0.009 0.000 1.415 117 W CB 0.841 30.308 29.460 0.012 0.000 1.275 117 W HN 0.004 nan 8.180 nan 0.000 0.413 118 P HA 0.120 nan 4.420 nan 0.000 0.268 118 P C 1.008 178.376 177.300 0.114 0.000 1.205 118 P CA 1.667 64.836 63.100 0.116 0.000 0.771 118 P CB 0.823 32.568 31.700 0.075 0.000 0.858 119 G N 0.935 109.789 108.800 0.089 0.000 2.205 119 G HA2 -0.213 2.806 3.960 -1.568 0.000 0.261 119 G HA3 -0.213 2.806 3.960 -1.568 0.000 0.261 119 G C 0.100 175.044 174.900 0.073 0.000 0.980 119 G CA -0.033 45.109 45.100 0.069 0.000 0.632 119 G HN 0.528 nan 8.290 nan 0.000 0.533 120 V N 0.863 120.845 119.914 0.113 0.000 2.539 120 V HA 0.649 3.828 4.120 -1.568 0.000 0.292 120 V C 0.452 176.611 176.094 0.109 0.000 1.045 120 V CA -0.288 62.072 62.300 0.100 0.000 0.945 120 V CB 1.704 33.605 31.823 0.130 0.000 0.993 120 V HN 0.350 nan 8.190 nan 0.000 0.464 121 K N 2.430 122.868 120.400 0.063 0.000 2.350 121 K HA 0.618 3.997 4.320 -1.568 0.000 0.241 121 K C -1.046 175.569 176.600 0.026 0.000 0.994 121 K CA -1.023 55.295 56.287 0.052 0.000 0.839 121 K CB 1.989 34.505 32.500 0.028 0.000 1.244 121 K HN 0.427 nan 8.250 nan 0.000 0.443 122 L N 1.744 122.974 121.223 0.012 0.000 2.426 122 L HA 0.231 3.630 4.340 -1.568 0.000 0.271 122 L C -0.331 176.469 176.870 -0.117 0.000 1.169 122 L CA 0.614 55.430 54.840 -0.041 0.000 0.836 122 L CB 0.422 42.459 42.059 -0.036 0.000 1.112 122 L HN 0.591 nan 8.230 nan 0.000 0.465 123 R N 3.596 124.003 120.500 -0.155 0.000 2.561 123 R HA 0.665 4.064 4.340 -1.568 0.000 0.297 123 R C -1.952 174.208 176.300 -0.233 0.000 0.969 123 R CA -0.744 55.240 56.100 -0.193 0.000 0.879 123 R CB 1.641 31.868 30.300 -0.121 0.000 1.178 123 R HN 0.526 nan 8.270 nan 0.000 0.445 124 V N 4.345 124.070 119.914 -0.315 0.000 2.347 124 V HA 0.191 3.371 4.120 -1.568 0.000 0.280 124 V C 1.087 177.126 176.094 -0.092 0.000 1.021 124 V CA -0.232 61.928 62.300 -0.233 0.000 0.847 124 V CB 1.418 33.036 31.823 -0.343 0.000 0.990 124 V HN 1.060 nan 8.190 nan 0.000 0.444 125 T N 0.768 115.287 114.554 -0.059 0.000 3.037 125 T HA 0.281 3.690 4.350 -1.568 0.000 0.251 125 T C 0.381 175.093 174.700 0.020 0.000 1.079 125 T CA 0.159 62.248 62.100 -0.017 0.000 1.067 125 T CB 0.467 69.316 68.868 -0.032 0.000 0.948 125 T HN 0.594 nan 8.240 nan 0.000 0.496 126 E N -1.219 119.003 120.200 0.036 0.000 2.381 126 E HA 0.517 3.926 4.350 -1.568 0.000 0.286 126 E C -0.488 176.229 176.600 0.196 0.000 0.960 126 E CA -0.542 55.918 56.400 0.100 0.000 0.793 126 E CB 1.587 31.307 29.700 0.032 0.000 1.225 126 E HN 0.236 nan 8.360 nan 0.000 0.420 127 G N 1.780 110.739 108.800 0.266 0.000 3.244 127 G HA2 0.143 3.163 3.960 -1.568 0.000 0.197 127 G HA3 0.143 3.163 3.960 -1.568 0.000 0.197 127 G C -1.228 173.928 174.900 0.426 0.000 1.531 127 G CA -0.532 44.768 45.100 0.332 0.000 0.747 127 G HN 0.481 nan 8.290 nan 0.000 0.763 128 W N 2.740 124.155 121.300 0.193 0.000 2.397 128 W HA 0.493 4.201 4.660 -1.587 0.000 0.327 128 W C -0.870 175.780 176.519 0.218 0.000 1.421 128 W CA -0.703 56.760 57.345 0.197 0.000 1.288 128 W CB 0.532 30.077 29.460 0.140 0.000 1.312 128 W HN 0.218 nan 8.180 nan 0.000 0.559 129 D N 4.741 125.044 120.400 -0.162 0.000 2.349 129 D HA 0.140 3.839 4.640 -1.568 0.000 0.232 129 D C 0.394 176.367 176.300 -0.545 0.000 1.071 129 D CA -0.150 53.728 54.000 -0.202 0.000 0.832 129 D CB 1.179 42.113 40.800 0.224 0.000 1.086 129 D HN 0.612 nan 8.370 nan 0.000 0.504 130 E N 1.880 121.660 120.200 -0.700 0.000 2.474 130 E HA 0.027 3.436 4.350 -1.568 0.000 0.194 130 E C -0.042 176.308 176.600 -0.418 0.000 1.041 130 E CA 0.242 56.261 56.400 -0.635 0.000 0.874 130 E CB 0.662 29.999 29.700 -0.606 0.000 0.914 130 E HN 0.466 nan 8.360 nan 0.000 0.498 131 D N -0.194 119.954 120.400 -0.421 0.000 2.469 131 D HA 0.085 3.784 4.640 -1.568 0.000 0.215 131 D C 0.731 176.792 176.300 -0.399 0.000 1.154 131 D CA 0.147 53.881 54.000 -0.443 0.000 0.832 131 D CB 1.212 41.634 40.800 -0.630 0.000 1.008 131 D HN 0.197 nan 8.370 nan 0.000 0.506 132 G N 2.079 110.703 108.800 -0.295 0.000 2.273 132 G HA2 -0.285 2.734 3.960 -1.568 0.000 0.280 132 G HA3 -0.285 2.734 3.960 -1.568 0.000 0.280 132 G C 0.549 175.529 174.900 0.133 0.000 1.047 132 G CA -0.037 45.009 45.100 -0.090 0.000 0.869 132 G HN 0.372 nan 8.290 nan 0.000 0.502 133 H N -0.366 118.765 119.070 0.102 0.000 2.543 133 H HA 0.147 3.762 4.556 -1.570 0.000 0.269 133 H C 1.243 176.326 175.328 -0.408 0.000 1.005 133 H CA 0.679 56.628 56.048 -0.165 0.000 1.146 133 H CB 0.316 29.897 29.762 -0.303 0.000 1.353 133 H HN 0.728 nan 8.280 nan 0.000 0.595 134 H N -0.460 118.768 119.070 0.264 0.000 2.665 134 H HA 0.222 3.829 4.556 -1.581 0.000 0.248 134 H C 0.522 175.895 175.328 0.075 0.000 1.175 134 H CA 0.522 56.629 56.048 0.099 0.000 0.952 134 H CB 0.613 30.331 29.762 -0.074 0.000 1.883 134 H HN 0.336 nan 8.280 nan 0.000 0.623 135 S N 0.312 116.120 115.700 0.180 0.000 3.872 135 S HA -0.213 3.316 4.470 -1.568 0.000 0.637 135 S C 0.886 175.600 174.600 0.191 0.000 1.919 135 S CA 0.824 59.099 58.200 0.125 0.000 2.119 135 S CB -0.526 62.706 63.200 0.053 0.000 0.330 135 S HN 0.309 nan 8.310 nan 0.000 1.761 136 E N 1.496 121.758 120.200 0.103 0.000 2.170 136 E HA 0.329 3.739 4.350 -1.568 0.000 0.191 136 E C 0.655 177.342 176.600 0.145 0.000 0.981 136 E CA 1.382 57.849 56.400 0.112 0.000 0.830 136 E CB -0.026 29.698 29.700 0.040 0.000 0.775 136 E HN 0.627 nan 8.360 nan 0.000 0.470 137 E N -0.420 119.761 120.200 -0.032 0.000 2.293 137 E HA 0.586 3.996 4.350 -1.568 0.000 0.270 137 E C -1.217 175.130 176.600 -0.423 0.000 0.879 137 E CA -0.653 55.508 56.400 -0.399 0.000 0.756 137 E CB 2.330 31.537 29.700 -0.822 0.000 1.208 137 E HN -0.079 nan 8.360 nan 0.000 0.428 138 S N 2.106 117.494 115.700 -0.521 0.000 2.542 138 S HA 0.200 3.729 4.470 -1.568 0.000 0.276 138 S C 0.250 174.796 174.600 -0.090 0.000 1.148 138 S CA -0.611 57.340 58.200 -0.415 0.000 0.886 138 S CB 0.770 63.540 63.200 -0.716 0.000 1.109 138 S HN 0.595 nan 8.310 nan 0.000 0.458 139 L N 3.888 125.125 121.223 0.023 0.000 2.353 139 L HA -0.059 3.340 4.340 -1.568 0.000 0.220 139 L C 1.956 178.839 176.870 0.023 0.000 1.133 139 L CA 0.813 55.709 54.840 0.093 0.000 0.798 139 L CB -0.535 41.562 42.059 0.063 0.000 0.922 139 L HN 0.773 nan 8.230 nan 0.000 0.445 140 H N -1.001 118.020 119.070 -0.081 0.000 2.491 140 H HA -0.122 3.484 4.556 -1.583 0.000 0.290 140 H C 1.645 177.120 175.328 0.245 0.000 1.050 140 H CA 1.213 57.235 56.048 -0.043 0.000 1.309 140 H CB 0.151 29.703 29.762 -0.349 0.000 1.392 140 H HN 0.351 nan 8.280 nan 0.000 0.554 141 Y N 1.047 121.580 120.300 0.388 0.000 2.583 141 Y HA -0.008 3.532 4.550 -1.684 0.000 0.293 141 Y C 1.294 177.504 175.900 0.516 0.000 1.157 141 Y CA 0.329 58.674 58.100 0.410 0.000 1.315 141 Y CB 0.021 38.705 38.460 0.374 0.000 1.021 141 Y HN 0.445 nan 8.280 nan 0.000 0.536 142 E N -1.876 118.632 120.200 0.513 0.000 2.812 142 E HA 0.380 3.789 4.350 -1.568 0.000 0.211 142 E C 1.156 177.831 176.600 0.126 0.000 0.986 142 E CA 0.178 56.740 56.400 0.271 0.000 1.119 142 E CB 0.357 30.122 29.700 0.107 0.000 1.046 142 E HN 0.154 nan 8.360 nan 0.000 0.474 143 G N 2.199 111.145 108.800 0.244 0.000 2.179 143 G HA2 -0.351 2.668 3.960 -1.568 0.000 0.257 143 G HA3 -0.351 2.668 3.960 -1.568 0.000 0.257 143 G C 0.730 175.664 174.900 0.057 0.000 1.010 143 G CA 0.488 45.650 45.100 0.103 0.000 0.736 143 G HN 0.330 nan 8.290 nan 0.000 0.513 144 R N -0.438 120.098 120.500 0.061 0.000 2.472 144 R HA 0.578 3.977 4.340 -1.568 0.000 0.279 144 R C 0.738 177.028 176.300 -0.017 0.000 0.953 144 R CA 0.717 56.836 56.100 0.032 0.000 1.088 144 R CB 0.817 31.140 30.300 0.038 0.000 1.197 144 R HN 0.692 nan 8.270 nan 0.000 0.536 145 A N 0.617 123.359 122.820 -0.130 0.000 2.455 145 A HA 0.590 3.969 4.320 -1.568 0.000 0.300 145 A C -0.816 176.525 177.584 -0.405 0.000 1.040 145 A CA -0.685 51.095 52.037 -0.429 0.000 0.697 145 A CB 1.503 20.042 19.000 -0.769 0.000 1.265 145 A HN 0.010 nan 8.150 nan 0.000 0.407 146 V N -0.763 118.941 119.914 -0.349 0.000 2.823 146 V HA 0.770 3.950 4.120 -1.568 0.000 0.312 146 V C -1.233 174.779 176.094 -0.136 0.000 1.072 146 V CA -0.993 61.233 62.300 -0.123 0.000 0.937 146 V CB 2.065 33.848 31.823 -0.066 0.000 1.013 146 V HN 0.706 nan 8.190 nan 0.000 0.430 147 D N 3.758 124.172 120.400 0.023 0.000 2.193 147 D HA 0.716 4.415 4.640 -1.568 0.000 0.244 147 D C -0.189 176.032 176.300 -0.132 0.000 1.064 147 D CA 0.146 54.087 54.000 -0.097 0.000 0.845 147 D CB 2.290 42.866 40.800 -0.374 0.000 1.148 147 D HN 0.907 nan 8.370 nan 0.000 0.464 148 I N -1.781 118.701 120.570 -0.147 0.000 2.828 148 I HA 0.730 3.959 4.170 -1.568 0.000 0.302 148 I C -0.237 175.687 176.117 -0.322 0.000 1.101 148 I CA -0.746 60.427 61.300 -0.212 0.000 1.031 148 I CB 2.554 40.411 38.000 -0.239 0.000 1.231 148 I HN 0.299 nan 8.210 nan 0.000 0.427 149 T N -0.253 114.091 114.554 -0.350 0.000 2.804 149 T HA 0.642 4.051 4.350 -1.568 0.000 0.290 149 T C 0.021 174.537 174.700 -0.306 0.000 1.099 149 T CA -0.306 61.464 62.100 -0.550 0.000 1.011 149 T CB 1.452 70.121 68.868 -0.332 0.000 1.291 149 T HN 0.884 nan 8.240 nan 0.000 0.523 150 T N -0.360 114.067 114.554 -0.211 0.000 2.899 150 T HA 0.380 3.790 4.350 -1.568 0.000 0.284 150 T C 1.608 176.269 174.700 -0.064 0.000 1.004 150 T CA -0.113 61.920 62.100 -0.112 0.000 1.043 150 T CB 0.957 69.707 68.868 -0.196 0.000 1.013 150 T HN 0.941 nan 8.240 nan 0.000 0.518 151 S N 0.275 115.944 115.700 -0.053 0.000 2.447 151 S HA -0.134 3.395 4.470 -1.568 0.000 0.233 151 S C 1.383 175.967 174.600 -0.027 0.000 1.006 151 S CA 0.835 59.015 58.200 -0.033 0.000 0.957 151 S CB -0.618 62.571 63.200 -0.017 0.000 0.773 151 S HN 0.904 nan 8.310 nan 0.000 0.507 152 D N 1.436 121.806 120.400 -0.050 0.000 2.347 152 D HA -0.082 3.617 4.640 -1.568 0.000 0.213 152 D C 0.805 177.082 176.300 -0.039 0.000 0.985 152 D CA 0.120 54.087 54.000 -0.055 0.000 0.879 152 D CB -0.792 39.952 40.800 -0.094 0.000 0.919 152 D HN 0.491 nan 8.370 nan 0.000 0.526 153 R N -0.232 120.274 120.500 0.010 0.000 3.758 153 R HA -0.193 3.207 4.340 -1.568 0.000 0.299 153 R C -0.611 175.676 176.300 -0.022 0.000 1.182 153 R CA 0.963 57.112 56.100 0.083 0.000 0.809 153 R CB -2.621 27.710 30.300 0.052 0.000 1.249 153 R HN 0.278 nan 8.270 nan 0.000 0.497 154 D N 0.849 121.186 120.400 -0.105 0.000 2.359 154 D HA 0.088 3.787 4.640 -1.568 0.000 0.250 154 D C 1.043 177.057 176.300 -0.476 0.000 1.264 154 D CA -0.139 53.721 54.000 -0.233 0.000 0.911 154 D CB 0.590 41.252 40.800 -0.228 0.000 1.056 154 D HN 0.180 nan 8.370 nan 0.000 0.499 155 R N 1.560 121.680 120.500 -0.632 0.000 2.193 155 R HA -0.107 3.293 4.340 -1.568 0.000 0.229 155 R C 2.145 177.998 176.300 -0.745 0.000 1.110 155 R CA 1.204 56.603 56.100 -1.169 0.000 0.988 155 R CB -0.051 29.814 30.300 -0.725 0.000 0.871 155 R HN 0.502 nan 8.270 nan 0.000 0.458 156 S N 0.897 116.365 115.700 -0.386 0.000 2.442 156 S HA -0.119 3.411 4.470 -1.568 0.000 0.236 156 S C 1.550 176.077 174.600 -0.121 0.000 1.007 156 S CA 0.880 58.966 58.200 -0.189 0.000 0.965 156 S CB -0.021 63.104 63.200 -0.125 0.000 0.773 156 S HN 0.267 nan 8.310 nan 0.000 0.504 157 K N -0.364 119.916 120.400 -0.200 0.000 2.432 157 K HA 0.059 3.438 4.320 -1.568 0.000 0.196 157 K C 1.157 177.835 176.600 0.130 0.000 1.038 157 K CA 0.532 56.759 56.287 -0.100 0.000 0.986 157 K CB -0.172 32.029 32.500 -0.498 0.000 0.782 157 K HN 0.423 nan 8.250 nan 0.000 0.485 158 Y N 0.507 120.726 120.300 -0.134 0.000 2.314 158 Y HA -0.009 3.601 4.550 -1.567 0.000 0.293 158 Y C 2.524 178.210 175.900 -0.356 0.000 1.129 158 Y CA 0.495 58.438 58.100 -0.262 0.000 1.201 158 Y CB -1.197 37.036 38.460 -0.378 0.000 0.999 158 Y HN 0.092 nan 8.280 nan 0.000 0.541 159 G N -0.044 108.742 108.800 -0.023 0.000 2.469 159 G HA2 -0.333 2.686 3.960 -1.568 0.000 0.219 159 G HA3 -0.333 2.686 3.960 -1.568 0.000 0.219 159 G C 1.759 176.708 174.900 0.082 0.000 1.150 159 G CA 1.371 46.511 45.100 0.068 0.000 0.763 159 G HN 0.332 nan 8.290 nan 0.000 0.561 160 M N -0.055 119.649 119.600 0.172 0.000 2.156 160 M HA 0.218 3.757 4.480 -1.568 0.000 0.264 160 M C 2.190 178.623 176.300 0.223 0.000 1.067 160 M CA 0.958 56.384 55.300 0.210 0.000 1.131 160 M CB -0.487 32.316 32.600 0.338 0.000 1.368 160 M HN 0.149 nan 8.290 nan 0.000 0.416 161 L N 0.612 122.033 121.223 0.329 0.000 2.043 161 L HA -0.135 3.264 4.340 -1.568 0.000 0.212 161 L C 2.284 179.173 176.870 0.031 0.000 1.075 161 L CA 2.417 57.390 54.840 0.221 0.000 0.752 161 L CB -1.210 40.909 42.059 0.100 0.000 0.891 161 L HN 0.366 nan 8.230 nan 0.000 0.432 162 A N -0.676 122.113 122.820 -0.053 0.000 1.898 162 A HA -0.221 3.158 4.320 -1.568 0.000 0.216 162 A C 2.385 179.961 177.584 -0.014 0.000 1.181 162 A CA 1.579 53.563 52.037 -0.088 0.000 0.620 162 A CB -0.618 18.292 19.000 -0.150 0.000 0.819 162 A HN 0.476 nan 8.150 nan 0.000 0.442 163 R N 0.427 120.937 120.500 0.017 0.000 2.096 163 R HA -0.095 3.304 4.340 -1.568 0.000 0.240 163 R C 1.850 178.166 176.300 0.028 0.000 1.139 163 R CA 1.990 58.107 56.100 0.028 0.000 0.952 163 R CB -1.146 29.173 30.300 0.032 0.000 0.854 163 R HN 0.517 nan 8.270 nan 0.000 0.436 164 L N -0.155 121.083 121.223 0.025 0.000 2.079 164 L HA -0.152 3.247 4.340 -1.568 0.000 0.210 164 L C 2.528 179.442 176.870 0.073 0.000 1.081 164 L CA 1.481 56.334 54.840 0.023 0.000 0.752 164 L CB -0.751 41.311 42.059 0.005 0.000 0.896 164 L HN 0.348 nan 8.230 nan 0.000 0.433 165 A N -0.159 122.709 122.820 0.080 0.000 1.877 165 A HA -0.146 3.233 4.320 -1.568 0.000 0.216 165 A C 2.353 180.077 177.584 0.233 0.000 1.186 165 A CA 1.774 53.911 52.037 0.166 0.000 0.620 165 A CB -0.834 18.145 19.000 -0.035 0.000 0.822 165 A HN 0.176 nan 8.150 nan 0.000 0.443 166 V N 0.557 120.543 119.914 0.121 0.000 2.231 166 V HA -0.274 2.906 4.120 -1.568 0.000 0.248 166 V C 2.554 178.706 176.094 0.097 0.000 1.054 166 V CA 2.303 64.671 62.300 0.113 0.000 1.015 166 V CB -0.833 31.029 31.823 0.065 0.000 0.638 166 V HN 0.543 nan 8.190 nan 0.000 0.444 167 E N 0.316 120.556 120.200 0.067 0.000 2.153 167 E HA -0.137 3.272 4.350 -1.568 0.000 0.194 167 E C 2.210 178.833 176.600 0.037 0.000 0.988 167 E CA 1.372 57.796 56.400 0.040 0.000 0.811 167 E CB -0.572 29.140 29.700 0.020 0.000 0.746 167 E HN 0.609 nan 8.360 nan 0.000 0.466 168 A N 0.029 122.887 122.820 0.064 0.000 2.172 168 A HA 0.167 3.546 4.320 -1.568 0.000 0.216 168 A C 1.767 179.330 177.584 -0.036 0.000 1.154 168 A CA 1.415 53.472 52.037 0.033 0.000 0.701 168 A CB -0.234 18.819 19.000 0.088 0.000 0.789 168 A HN 0.321 nan 8.150 nan 0.000 0.465 169 G N -2.671 106.132 108.800 0.005 0.000 2.184 169 G HA2 -0.186 2.833 3.960 -1.568 0.000 0.206 169 G HA3 -0.186 2.833 3.960 -1.568 0.000 0.206 169 G C 0.012 174.864 174.900 -0.079 0.000 0.995 169 G CA -0.217 44.855 45.100 -0.047 0.000 0.651 169 G HN 0.264 nan 8.290 nan 0.000 0.511 170 F N 2.017 121.981 119.950 0.023 0.000 2.629 170 F HA 0.198 3.782 4.527 -1.572 0.000 0.377 170 F C 1.618 177.463 175.800 0.075 0.000 1.101 170 F CA 0.851 58.874 58.000 0.037 0.000 1.301 170 F CB 0.602 39.616 39.000 0.024 0.000 1.062 170 F HN 0.044 nan 8.300 nan 0.000 0.583 171 D N 1.481 122.048 120.400 0.279 0.000 2.277 171 D HA -0.105 3.595 4.640 -1.568 0.000 0.208 171 D C -0.202 176.320 176.300 0.371 0.000 0.962 171 D CA 1.051 55.195 54.000 0.239 0.000 0.865 171 D CB 0.179 41.080 40.800 0.168 0.000 0.939 171 D HN 0.493 nan 8.370 nan 0.000 0.510 172 W N 0.498 121.905 121.300 0.179 0.000 3.425 172 W HA 0.373 4.103 4.660 -1.550 0.000 0.318 172 W C -1.879 174.750 176.519 0.184 0.000 1.201 172 W CA -0.641 56.809 57.345 0.174 0.000 1.212 172 W CB 1.234 30.782 29.460 0.147 0.000 1.355 172 W HN -0.475 nan 8.180 nan 0.000 0.515 173 V N 6.246 126.020 119.914 -0.233 0.000 2.623 173 V HA 0.418 3.597 4.120 -1.568 0.000 0.304 173 V C -1.775 174.094 176.094 -0.375 0.000 1.054 173 V CA -0.860 61.313 62.300 -0.211 0.000 0.882 173 V CB 1.688 33.462 31.823 -0.080 0.000 1.002 173 V HN 0.315 nan 8.190 nan 0.000 0.424 174 Y N 5.320 125.385 120.300 -0.391 0.000 2.331 174 Y HA 0.465 4.071 4.550 -1.572 0.000 0.326 174 Y C -1.069 174.838 175.900 0.011 0.000 1.020 174 Y CA -1.887 56.008 58.100 -0.342 0.000 1.136 174 Y CB 1.417 39.468 38.460 -0.681 0.000 1.157 174 Y HN 0.687 nan 8.280 nan 0.000 0.444 175 Y N 6.463 126.678 120.300 -0.142 0.000 2.603 175 Y HA 0.181 3.789 4.550 -1.571 0.000 0.341 175 Y C 1.326 176.922 175.900 -0.507 0.000 1.272 175 Y CA 0.139 58.120 58.100 -0.198 0.000 1.891 175 Y CB -0.263 38.191 38.460 -0.009 0.000 1.910 175 Y HN 0.893 nan 8.280 nan 0.000 0.432 176 E N 1.354 121.244 120.200 -0.516 0.000 2.107 176 E HA -0.039 3.371 4.350 -1.568 0.000 0.191 176 E C 0.091 176.491 176.600 -0.333 0.000 0.982 176 E CA 0.645 56.515 56.400 -0.883 0.000 0.809 176 E CB 0.308 29.696 29.700 -0.520 0.000 0.756 176 E HN 0.408 nan 8.360 nan 0.000 0.459 177 S N -1.545 114.070 115.700 -0.142 0.000 2.564 177 S HA 0.265 3.794 4.470 -1.568 0.000 0.274 177 S C 0.004 174.743 174.600 0.232 0.000 1.124 177 S CA -0.785 57.409 58.200 -0.010 0.000 0.869 177 S CB 1.548 64.504 63.200 -0.408 0.000 1.105 177 S HN 0.101 nan 8.310 nan 0.000 0.472 178 K N 1.498 121.967 120.400 0.116 0.000 2.211 178 K HA -0.080 3.299 4.320 -1.568 0.000 0.204 178 K C 1.751 178.452 176.600 0.167 0.000 1.047 178 K CA 1.538 57.831 56.287 0.009 0.000 0.935 178 K CB -0.241 32.123 32.500 -0.227 0.000 0.728 178 K HN 0.599 nan 8.250 nan 0.000 0.452 179 A N 0.970 123.860 122.820 0.116 0.000 2.132 179 A HA 0.002 3.381 4.320 -1.568 0.000 0.213 179 A C 0.353 178.115 177.584 0.296 0.000 1.154 179 A CA 0.524 52.690 52.037 0.214 0.000 0.753 179 A CB -0.307 18.785 19.000 0.154 0.000 0.826 179 A HN 0.558 nan 8.150 nan 0.000 0.469 180 H N -3.695 115.475 119.070 0.168 0.000 3.003 180 H HA 0.642 4.256 4.556 -1.569 0.000 0.327 180 H C -1.506 173.774 175.328 -0.080 0.000 1.353 180 H CA -1.314 54.691 56.048 -0.071 0.000 1.142 180 H CB 0.248 29.985 29.762 -0.042 0.000 1.864 180 H HN -0.119 nan 8.280 nan 0.000 0.529 181 I N 1.875 122.426 120.570 -0.033 0.000 2.377 181 I HA 0.211 3.440 4.170 -1.568 0.000 0.293 181 I C -0.155 176.027 176.117 0.109 0.000 0.987 181 I CA -0.316 60.950 61.300 -0.056 0.000 1.185 181 I CB 0.723 38.575 38.000 -0.247 0.000 1.341 181 I HN 0.865 nan 8.210 nan 0.000 0.455 182 H N 5.151 124.264 119.070 0.071 0.000 2.552 182 H HA 0.519 4.130 4.556 -1.574 0.000 0.311 182 H C -1.104 174.195 175.328 -0.048 0.000 1.071 182 H CA -0.074 56.026 56.048 0.085 0.000 1.307 182 H CB 0.979 30.896 29.762 0.258 0.000 1.416 182 H HN 0.631 nan 8.280 nan 0.000 0.464 183 C N 4.458 123.413 119.300 -0.574 0.000 2.507 183 C HA 0.724 4.243 4.460 -1.568 0.000 0.319 183 C C -0.458 174.241 174.990 -0.485 0.000 1.208 183 C CA -0.566 58.100 59.018 -0.587 0.000 1.619 183 C CB 0.623 27.589 27.740 -1.290 0.000 2.230 183 C HN 0.984 nan 8.230 nan 0.000 0.492 184 S N 0.885 116.571 115.700 -0.025 0.000 2.685 184 S HA 0.925 4.454 4.470 -1.568 0.000 0.282 184 S C -0.900 173.900 174.600 0.334 0.000 1.159 184 S CA -0.607 57.670 58.200 0.128 0.000 0.833 184 S CB 1.261 64.538 63.200 0.127 0.000 1.151 184 S HN 1.585 nan 8.310 nan 0.000 0.485 185 V N -1.867 118.172 119.914 0.208 0.000 3.007 185 V HA 0.668 3.847 4.120 -1.568 0.000 0.311 185 V C -0.533 175.609 176.094 0.079 0.000 1.120 185 V CA -1.249 61.136 62.300 0.143 0.000 0.980 185 V CB 1.210 33.076 31.823 0.071 0.000 1.033 185 V HN 1.030 nan 8.190 nan 0.000 0.429 186 K N 1.706 122.139 120.400 0.056 0.000 2.397 186 K HA 0.501 3.880 4.320 -1.568 0.000 0.265 186 K C 0.536 177.141 176.600 0.008 0.000 0.982 186 K CA 0.489 56.792 56.287 0.027 0.000 0.931 186 K CB 0.626 33.137 32.500 0.019 0.000 0.943 186 K HN 1.123 nan 8.250 nan 0.000 0.501 187 A N 2.633 125.452 122.820 -0.001 0.000 2.386 187 A HA 0.248 3.627 4.320 -1.568 0.000 0.248 187 A C -0.412 177.157 177.584 -0.025 0.000 1.082 187 A CA -0.173 51.855 52.037 -0.016 0.000 0.789 187 A CB 0.208 19.195 19.000 -0.022 0.000 1.025 187 A HN 0.777 nan 8.150 nan 0.000 0.490 188 E N 0.000 120.178 120.200 -0.036 0.000 2.725 188 E HA 0.000 3.409 4.350 -1.568 0.000 0.291 188 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 188 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440