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 2c9b_1_E DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.583 177.584 -0.002 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 S N -0.150 115.548 115.700 -0.003 0.000 2.481 16 S HA 0.153 4.620 4.470 -0.006 0.000 0.231 16 S C 1.526 176.125 174.600 -0.002 0.000 0.996 16 S CA 1.411 59.611 58.200 -0.001 0.000 0.942 16 S CB -0.366 62.833 63.200 -0.002 0.000 0.768 16 S HN 1.227 nan 8.310 nan 0.000 0.520 17 G N 0.773 109.568 108.800 -0.007 0.000 3.233 17 G HA2 0.409 4.366 3.960 -0.006 0.000 0.227 17 G HA3 0.409 4.366 3.960 -0.006 0.000 0.227 17 G C -0.030 174.866 174.900 -0.007 0.000 1.175 17 G CA -0.246 44.848 45.100 -0.011 0.000 0.781 17 G HN 0.402 nan 8.290 nan 0.000 0.542 18 V N 0.801 120.716 119.914 0.002 0.000 2.407 18 V HA 0.355 4.472 4.120 -0.006 0.000 0.278 18 V C 0.185 176.299 176.094 0.033 0.000 1.037 18 V CA -0.936 61.372 62.300 0.013 0.000 0.900 18 V CB 1.277 33.109 31.823 0.014 0.000 0.983 18 V HN 0.202 nan 8.190 nan 0.000 0.459 19 R N 3.781 124.308 120.500 0.046 0.000 2.267 19 R HA 0.507 4.844 4.340 -0.006 0.000 0.319 19 R C -0.728 175.681 176.300 0.181 0.000 1.067 19 R CA -0.137 56.026 56.100 0.105 0.000 0.936 19 R CB 0.589 30.911 30.300 0.036 0.000 1.006 19 R HN 0.566 nan 8.270 nan 0.000 0.452 20 L N 2.455 123.790 121.223 0.186 0.000 2.356 20 L HA 0.717 5.053 4.340 -0.006 0.000 0.277 20 L C -1.099 175.741 176.870 -0.051 0.000 0.996 20 L CA -0.342 54.542 54.840 0.073 0.000 0.822 20 L CB 1.857 43.934 42.059 0.030 0.000 1.256 20 L HN 0.726 nan 8.230 nan 0.000 0.413 21 A N 6.212 128.887 122.820 -0.241 0.000 2.342 21 A HA 0.862 5.179 4.320 -0.006 0.000 0.323 21 A C -0.935 176.540 177.584 -0.182 0.000 1.125 21 A CA -0.490 51.307 52.037 -0.399 0.000 0.785 21 A CB 0.755 19.268 19.000 -0.812 0.000 1.221 21 A HN 0.672 nan 8.150 nan 0.000 0.463 22 I N 2.047 122.539 120.570 -0.130 0.000 2.465 22 I HA 0.486 4.652 4.170 -0.006 0.000 0.291 22 I C -0.705 175.378 176.117 -0.057 0.000 1.014 22 I CA -0.986 60.272 61.300 -0.070 0.000 1.093 22 I CB 2.006 39.982 38.000 -0.040 0.000 1.267 22 I HN 0.363 nan 8.210 nan 0.000 0.431 23 V N 6.132 126.023 119.914 -0.039 0.000 2.376 23 V HA 0.830 4.947 4.120 -0.006 0.000 0.287 23 V C -0.325 175.768 176.094 -0.002 0.000 1.015 23 V CA -0.090 62.197 62.300 -0.022 0.000 0.834 23 V CB 1.305 33.114 31.823 -0.023 0.000 1.001 23 V HN 0.837 nan 8.190 nan 0.000 0.428 24 A N 4.848 127.672 122.820 0.008 0.000 2.330 24 A HA 0.815 5.131 4.320 -0.006 0.000 0.327 24 A C 0.103 177.711 177.584 0.040 0.000 1.155 24 A CA -0.312 51.739 52.037 0.024 0.000 0.803 24 A CB 1.782 20.796 19.000 0.024 0.000 1.208 24 A HN 0.984 nan 8.150 nan 0.000 0.477 25 S N 0.518 116.253 115.700 0.059 0.000 2.634 25 S HA 0.410 4.877 4.470 -0.006 0.000 0.261 25 S C 1.111 175.773 174.600 0.104 0.000 1.271 25 S CA 0.138 58.391 58.200 0.087 0.000 0.985 25 S CB 0.798 64.062 63.200 0.107 0.000 0.968 25 S HN 0.723 nan 8.310 nan 0.000 0.568 26 S N 0.467 116.246 115.700 0.131 0.000 2.524 26 S HA 0.161 4.628 4.470 -0.006 0.000 0.222 26 S C -0.007 174.667 174.600 0.123 0.000 1.040 26 S CA -0.554 57.706 58.200 0.100 0.000 0.915 26 S CB -0.076 63.157 63.200 0.055 0.000 0.831 26 S HN 0.791 nan 8.310 nan 0.000 0.492 27 W N 5.211 126.510 121.300 -0.003 0.000 2.385 27 W HA -0.000 4.661 4.660 0.002 0.000 0.336 27 W C -0.248 176.273 176.519 0.002 0.000 1.351 27 W CA 1.171 58.480 57.345 -0.060 0.000 1.295 27 W CB -0.390 29.042 29.460 -0.047 0.000 1.239 27 W HN 0.463 nan 8.180 nan 0.000 0.565 28 H N 2.747 121.875 119.070 0.096 0.000 3.006 28 H HA -0.146 4.406 4.556 -0.007 0.000 0.340 28 H C 1.222 176.585 175.328 0.057 0.000 1.118 28 H CA 0.871 56.975 56.048 0.093 0.000 1.110 28 H CB -1.479 28.399 29.762 0.193 0.000 1.608 28 H HN 0.699 nan 8.280 nan 0.000 0.395 29 G N 1.938 110.783 108.800 0.075 0.000 2.421 29 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.216 29 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.216 29 G C 1.708 176.644 174.900 0.059 0.000 1.171 29 G CA 0.850 45.979 45.100 0.048 0.000 0.775 29 G HN 0.382 nan 8.290 nan 0.000 0.543 30 K N 0.347 120.782 120.400 0.059 0.000 2.063 30 K HA -0.045 4.271 4.320 -0.006 0.000 0.208 30 K C 2.548 179.177 176.600 0.050 0.000 1.048 30 K CA 1.173 57.487 56.287 0.046 0.000 0.928 30 K CB -0.354 32.171 32.500 0.040 0.000 0.713 30 K HN 0.432 nan 8.250 nan 0.000 0.442 31 I N 0.114 120.726 120.570 0.069 0.000 2.353 31 I HA -0.284 3.883 4.170 -0.006 0.000 0.248 31 I C 2.564 178.718 176.117 0.062 0.000 1.119 31 I CA 0.547 61.882 61.300 0.058 0.000 1.417 31 I CB -0.322 37.711 38.000 0.055 0.000 1.078 31 I HN 0.122 nan 8.210 nan 0.000 0.421 32 C N 0.951 120.301 119.300 0.083 0.000 2.425 32 C HA -0.173 4.283 4.460 -0.006 0.000 0.277 32 C C 2.364 177.383 174.990 0.048 0.000 1.280 32 C CA 1.056 60.118 59.018 0.074 0.000 1.744 32 C CB -1.017 26.778 27.740 0.090 0.000 1.989 32 C HN 0.510 nan 8.230 nan 0.000 0.491 33 D N 0.660 121.085 120.400 0.041 0.000 2.224 33 D HA 0.002 4.639 4.640 -0.006 0.000 0.205 33 D C 2.194 178.508 176.300 0.023 0.000 0.965 33 D CA 1.277 55.294 54.000 0.028 0.000 0.852 33 D CB -0.322 40.491 40.800 0.023 0.000 0.947 33 D HN 0.497 nan 8.370 nan 0.000 0.494 34 A N 0.228 123.063 122.820 0.025 0.000 1.897 34 A HA -0.058 4.258 4.320 -0.006 0.000 0.215 34 A C 2.214 179.809 177.584 0.019 0.000 1.181 34 A CA 0.678 52.727 52.037 0.020 0.000 0.620 34 A CB -0.678 18.334 19.000 0.020 0.000 0.821 34 A HN 0.178 nan 8.150 nan 0.000 0.443 35 L N -1.102 120.135 121.223 0.024 0.000 1.989 35 L HA -0.197 4.139 4.340 -0.006 0.000 0.211 35 L C 2.543 179.423 176.870 0.017 0.000 1.071 35 L CA 1.355 56.208 54.840 0.022 0.000 0.749 35 L CB -0.491 41.585 42.059 0.029 0.000 0.890 35 L HN 0.433 nan 8.230 nan 0.000 0.431 36 L N 0.339 121.573 121.223 0.019 0.000 2.131 36 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 36 L C 2.267 179.144 176.870 0.010 0.000 1.092 36 L CA 1.968 56.816 54.840 0.014 0.000 0.759 36 L CB -0.708 41.360 42.059 0.015 0.000 0.903 36 L HN 0.463 nan 8.230 nan 0.000 0.435 37 D N -1.630 118.777 120.400 0.011 0.000 2.234 37 D HA -0.086 4.550 4.640 -0.006 0.000 0.205 37 D C 1.989 178.294 176.300 0.008 0.000 0.962 37 D CA 1.028 55.033 54.000 0.009 0.000 0.855 37 D CB -0.318 40.487 40.800 0.009 0.000 0.951 37 D HN 0.344 nan 8.370 nan 0.000 0.500 38 G N 0.938 109.743 108.800 0.008 0.000 2.418 38 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.217 38 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.217 38 G C 1.835 176.739 174.900 0.006 0.000 1.158 38 G CA 1.406 46.511 45.100 0.007 0.000 0.771 38 G HN 0.470 nan 8.290 nan 0.000 0.545 39 A N 0.507 123.330 122.820 0.006 0.000 1.930 39 A HA 0.035 4.352 4.320 -0.006 0.000 0.217 39 A C 2.473 180.058 177.584 0.003 0.000 1.175 39 A CA 1.344 53.383 52.037 0.003 0.000 0.627 39 A CB -0.306 18.695 19.000 0.002 0.000 0.815 39 A HN 0.233 nan 8.150 nan 0.000 0.443 40 R N 0.093 120.596 120.500 0.004 0.000 2.073 40 R HA -0.103 4.234 4.340 -0.006 0.000 0.234 40 R C 2.061 178.364 176.300 0.004 0.000 1.134 40 R CA 1.699 57.801 56.100 0.004 0.000 0.952 40 R CB -0.477 29.826 30.300 0.005 0.000 0.850 40 R HN 0.579 nan 8.270 nan 0.000 0.433 41 K N 0.064 120.467 120.400 0.005 0.000 2.057 41 K HA -0.079 4.238 4.320 -0.006 0.000 0.207 41 K C 2.043 178.645 176.600 0.004 0.000 1.049 41 K CA 1.054 57.344 56.287 0.004 0.000 0.931 41 K CB -0.248 32.255 32.500 0.004 0.000 0.714 41 K HN -0.023 nan 8.250 nan 0.000 0.440 42 V N 0.798 120.714 119.914 0.004 0.000 2.871 42 V HA -0.087 4.030 4.120 -0.006 0.000 0.256 42 V C 1.926 178.022 176.094 0.004 0.000 1.082 42 V CA 1.398 63.701 62.300 0.004 0.000 1.105 42 V CB -0.035 31.790 31.823 0.004 0.000 0.713 42 V HN 0.322 nan 8.190 nan 0.000 0.473 43 A N -0.089 122.733 122.820 0.004 0.000 1.872 43 A HA 0.034 4.350 4.320 -0.006 0.000 0.214 43 A C 2.388 179.976 177.584 0.006 0.000 1.187 43 A CA 1.677 53.718 52.037 0.005 0.000 0.614 43 A CB -0.838 18.165 19.000 0.005 0.000 0.826 43 A HN 0.649 nan 8.150 nan 0.000 0.442 44 A N -0.494 122.330 122.820 0.006 0.000 1.972 44 A HA 0.146 4.463 4.320 -0.006 0.000 0.219 44 A C 2.315 179.902 177.584 0.005 0.000 1.169 44 A CA 1.814 53.854 52.037 0.005 0.000 0.635 44 A CB -1.208 17.795 19.000 0.005 0.000 0.810 44 A HN 0.712 nan 8.150 nan 0.000 0.446 45 G N -1.552 107.251 108.800 0.004 0.000 2.448 45 G HA2 -0.130 3.827 3.960 -0.006 0.000 0.218 45 G HA3 -0.130 3.827 3.960 -0.006 0.000 0.218 45 G C 1.141 176.043 174.900 0.003 0.000 1.135 45 G CA 1.219 46.321 45.100 0.004 0.000 0.784 45 G HN 0.505 nan 8.290 nan 0.000 0.543 46 C N 0.745 120.047 119.300 0.004 0.000 2.559 46 C HA 0.536 4.993 4.460 -0.006 0.000 0.300 46 C C 2.072 177.064 174.990 0.004 0.000 1.288 46 C CA 0.006 59.026 59.018 0.003 0.000 1.699 46 C CB -1.088 26.654 27.740 0.004 0.000 1.819 46 C HN 0.761 nan 8.230 nan 0.000 0.600 47 G N 0.658 109.461 108.800 0.004 0.000 2.213 47 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.236 47 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.236 47 G C 0.054 174.958 174.900 0.006 0.000 0.991 47 G CA -0.305 44.798 45.100 0.004 0.000 0.629 47 G HN 0.497 nan 8.290 nan 0.000 0.517 48 L N 1.777 123.005 121.223 0.008 0.000 2.302 48 L HA 0.403 4.740 4.340 -0.006 0.000 0.285 48 L C 0.923 177.800 176.870 0.011 0.000 1.090 48 L CA -0.615 54.232 54.840 0.011 0.000 0.866 48 L CB 0.876 42.944 42.059 0.014 0.000 1.244 48 L HN 0.028 nan 8.230 nan 0.000 0.435 49 D N 0.390 120.797 120.400 0.011 0.000 2.117 49 D HA -0.111 4.526 4.640 -0.006 0.000 0.198 49 D C 0.522 176.829 176.300 0.012 0.000 0.982 49 D CA 1.387 55.393 54.000 0.010 0.000 0.828 49 D CB 0.321 41.127 40.800 0.009 0.000 0.967 49 D HN 0.386 nan 8.370 nan 0.000 0.464 50 D N 0.132 120.541 120.400 0.016 0.000 2.346 50 D HA 0.178 4.815 4.640 -0.006 0.000 0.255 50 D C -2.526 173.789 176.300 0.026 0.000 1.276 50 D CA -1.394 52.617 54.000 0.018 0.000 0.941 50 D CB 1.208 42.018 40.800 0.018 0.000 1.199 50 D HN -0.066 nan 8.370 nan 0.000 0.537 51 P HA 0.233 nan 4.420 nan 0.000 0.276 51 P C -0.412 176.898 177.300 0.015 0.000 1.252 51 P CA -0.347 62.766 63.100 0.022 0.000 0.802 51 P CB 0.632 32.333 31.700 0.001 0.000 1.035 52 T N 0.805 115.360 114.554 0.003 0.000 2.738 52 T HA 0.268 4.614 4.350 -0.006 0.000 0.294 52 T C -0.013 174.650 174.700 -0.062 0.000 0.914 52 T CA -0.228 61.862 62.100 -0.016 0.000 1.052 52 T CB -0.303 68.553 68.868 -0.020 0.000 0.897 52 T HN 0.063 nan 8.240 nan 0.000 0.522 53 V N 5.169 125.067 119.914 -0.026 0.000 2.370 53 V HA 0.448 4.565 4.120 -0.006 0.000 0.283 53 V C 0.041 176.125 176.094 -0.016 0.000 1.023 53 V CA -0.707 61.578 62.300 -0.025 0.000 0.857 53 V CB 1.505 33.321 31.823 -0.011 0.000 0.985 53 V HN 0.616 nan 8.190 nan 0.000 0.443 54 V N 5.769 125.670 119.914 -0.021 0.000 2.604 54 V HA 0.638 4.755 4.120 -0.006 0.000 0.305 54 V C -0.196 175.898 176.094 -0.000 0.000 1.043 54 V CA -0.923 61.371 62.300 -0.009 0.000 0.888 54 V CB 2.210 34.025 31.823 -0.014 0.000 0.995 54 V HN 0.739 nan 8.190 nan 0.000 0.429 55 R N 2.678 123.183 120.500 0.008 0.000 2.474 55 R HA 0.803 5.139 4.340 -0.006 0.000 0.295 55 R C -0.621 175.692 176.300 0.023 0.000 0.980 55 R CA -0.443 55.667 56.100 0.017 0.000 0.934 55 R CB 1.911 32.222 30.300 0.018 0.000 1.101 55 R HN 0.667 nan 8.270 nan 0.000 0.469 56 V N -0.657 119.277 119.914 0.033 0.000 3.141 56 V HA 0.447 4.564 4.120 -0.006 0.000 0.312 56 V C 0.715 176.849 176.094 0.066 0.000 1.157 56 V CA -0.938 61.388 62.300 0.043 0.000 1.041 56 V CB 1.720 33.565 31.823 0.038 0.000 1.071 56 V HN 0.475 nan 8.190 nan 0.000 0.441 57 L N 1.536 122.808 121.223 0.081 0.000 2.062 57 L HA 0.547 4.883 4.340 -0.006 0.000 0.202 57 L C 1.520 178.513 176.870 0.205 0.000 1.079 57 L CA 2.309 57.224 54.840 0.125 0.000 0.755 57 L CB -0.480 41.650 42.059 0.117 0.000 0.913 57 L HN 1.026 nan 8.230 nan 0.000 0.445 58 G N -2.740 106.165 108.800 0.174 0.000 2.461 58 G HA2 0.464 4.421 3.960 -0.006 0.000 0.329 58 G HA3 0.464 4.421 3.960 -0.006 0.000 0.329 58 G C 0.531 175.465 174.900 0.056 0.000 1.170 58 G CA 0.075 45.260 45.100 0.142 0.000 0.935 58 G HN 0.304 nan 8.290 nan 0.000 0.492 59 A N 0.607 123.426 122.820 -0.002 0.000 1.969 59 A HA -0.003 4.314 4.320 -0.006 0.000 0.218 59 A C 2.229 179.795 177.584 -0.029 0.000 1.169 59 A CA 0.947 52.974 52.037 -0.017 0.000 0.635 59 A CB -0.333 18.638 19.000 -0.049 0.000 0.810 59 A HN 0.551 nan 8.150 nan 0.000 0.445 60 I N -0.053 120.491 120.570 -0.042 0.000 2.423 60 I HA -0.207 3.959 4.170 -0.006 0.000 0.254 60 I C 1.624 177.733 176.117 -0.014 0.000 1.151 60 I CA 1.509 62.786 61.300 -0.037 0.000 1.421 60 I CB -1.243 36.734 38.000 -0.038 0.000 1.079 60 I HN 0.333 nan 8.210 nan 0.000 0.431 61 E N 0.381 120.582 120.200 0.002 0.000 2.489 61 E HA 0.082 4.429 4.350 -0.006 0.000 0.193 61 E C 2.067 178.672 176.600 0.008 0.000 1.057 61 E CA 0.056 56.463 56.400 0.011 0.000 0.866 61 E CB -0.056 29.660 29.700 0.026 0.000 0.916 61 E HN 0.450 nan 8.360 nan 0.000 0.500 62 I N 1.008 121.580 120.570 0.003 0.000 2.163 62 I HA -0.153 4.014 4.170 -0.006 0.000 0.240 62 I C -0.791 175.324 176.117 -0.004 0.000 1.081 62 I CA 0.871 62.171 61.300 0.000 0.000 1.353 62 I CB -1.044 36.954 38.000 -0.002 0.000 1.054 62 I HN 0.091 nan 8.210 nan 0.000 0.407 63 P HA -0.193 nan 4.420 nan 0.000 0.216 63 P C 1.986 179.284 177.300 -0.003 0.000 1.153 63 P CA 1.276 64.371 63.100 -0.008 0.000 0.858 63 P CB 0.015 31.708 31.700 -0.012 0.000 0.789 64 V N -0.695 119.218 119.914 -0.001 0.000 2.515 64 V HA -0.155 3.961 4.120 -0.006 0.000 0.250 64 V C 2.116 178.213 176.094 0.005 0.000 1.058 64 V CA 1.656 63.957 62.300 0.002 0.000 1.064 64 V CB -0.670 31.155 31.823 0.003 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.099 120.016 119.914 0.005 0.000 2.488 65 V HA -0.055 4.062 4.120 -0.006 0.000 0.246 65 V C 2.706 178.801 176.094 0.002 0.000 1.046 65 V CA 1.581 63.884 62.300 0.005 0.000 1.053 65 V CB -0.793 31.033 31.823 0.005 0.000 0.679 65 V HN 0.588 nan 8.190 nan 0.000 0.458 66 A N -0.669 122.150 122.820 -0.002 0.000 1.933 66 A HA -0.299 4.018 4.320 -0.006 0.000 0.218 66 A C 2.230 179.818 177.584 0.007 0.000 1.175 66 A CA 2.015 54.049 52.037 -0.005 0.000 0.628 66 A CB -0.531 18.464 19.000 -0.008 0.000 0.814 66 A HN 0.577 nan 8.150 nan 0.000 0.444 67 Q N -0.815 118.990 119.800 0.008 0.000 2.135 67 Q HA -0.274 4.063 4.340 -0.006 0.000 0.204 67 Q C 2.005 178.018 176.000 0.021 0.000 0.981 67 Q CA 2.031 57.842 55.803 0.013 0.000 0.856 67 Q CB -0.099 28.644 28.738 0.008 0.000 0.902 67 Q HN 0.684 nan 8.270 nan 0.000 0.425 68 E N 0.195 120.408 120.200 0.023 0.000 2.072 68 E HA -0.101 4.246 4.350 -0.006 0.000 0.190 68 E C 1.877 178.511 176.600 0.056 0.000 0.982 68 E CA 0.939 57.359 56.400 0.032 0.000 0.803 68 E CB -0.158 29.558 29.700 0.028 0.000 0.755 68 E HN 0.410 nan 8.360 nan 0.000 0.453 69 L N -0.194 121.062 121.223 0.055 0.000 2.291 69 L HA -0.001 4.335 4.340 -0.006 0.000 0.214 69 L C 2.272 179.240 176.870 0.162 0.000 1.120 69 L CA 0.769 55.668 54.840 0.098 0.000 0.799 69 L CB -0.384 41.662 42.059 -0.022 0.000 0.925 69 L HN 0.161 nan 8.230 nan 0.000 0.446 70 A N 0.099 122.970 122.820 0.087 0.000 2.121 70 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 70 A C 2.326 179.954 177.584 0.073 0.000 1.154 70 A CA 0.938 53.022 52.037 0.079 0.000 0.679 70 A CB -0.385 18.640 19.000 0.042 0.000 0.795 70 A HN 0.333 nan 8.150 nan 0.000 0.458 71 R N -0.001 120.538 120.500 0.066 0.000 2.189 71 R HA -0.085 4.251 4.340 -0.006 0.000 0.223 71 R C 0.522 176.829 176.300 0.010 0.000 1.092 71 R CA 1.297 57.418 56.100 0.035 0.000 0.989 71 R CB -0.055 30.262 30.300 0.028 0.000 0.876 71 R HN 0.756 nan 8.270 nan 0.000 0.457 72 N N -0.602 118.100 118.700 0.004 0.000 2.471 72 N HA 0.011 4.748 4.740 -0.006 0.000 0.270 72 N C -1.212 174.090 175.510 -0.346 0.000 1.490 72 N CA -0.293 52.678 53.050 -0.132 0.000 0.850 72 N CB -0.124 38.268 38.487 -0.158 0.000 1.411 72 N HN 0.074 nan 8.380 nan 0.000 0.488 73 H N -0.814 118.257 119.070 0.001 0.000 2.821 73 H HA 0.424 4.976 4.556 -0.006 0.000 0.373 73 H C -0.101 175.227 175.328 -0.001 0.000 1.165 73 H CA -0.700 55.348 56.048 0.000 0.000 1.154 73 H CB 1.922 31.684 29.762 0.001 0.000 1.765 73 H HN -0.106 nan 8.280 nan 0.000 0.549 74 D N 0.553 121.026 120.400 0.122 0.000 2.249 74 D HA 0.192 4.829 4.640 -0.006 0.000 0.205 74 D C 0.126 176.461 176.300 0.059 0.000 0.962 74 D CA 0.754 54.792 54.000 0.063 0.000 0.860 74 D CB 0.593 41.416 40.800 0.037 0.000 0.955 74 D HN 0.485 nan 8.370 nan 0.000 0.505 75 A N 0.195 123.058 122.820 0.072 0.000 2.547 75 A HA 0.549 4.865 4.320 -0.006 0.000 0.297 75 A C -1.217 176.375 177.584 0.012 0.000 1.056 75 A CA -0.577 51.482 52.037 0.036 0.000 0.688 75 A CB 1.816 20.829 19.000 0.022 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.400 76 V N 1.664 121.575 119.914 -0.005 0.000 2.540 76 V HA 0.594 4.711 4.120 -0.006 0.000 0.302 76 V C -0.456 175.623 176.094 -0.025 0.000 1.035 76 V CA -0.622 61.657 62.300 -0.034 0.000 0.873 76 V CB 1.686 33.491 31.823 -0.030 0.000 0.992 76 V HN 0.727 nan 8.190 nan 0.000 0.428 77 V N 3.413 123.307 119.914 -0.034 0.000 2.417 77 V HA 0.797 4.914 4.120 -0.006 0.000 0.291 77 V C 0.310 176.393 176.094 -0.019 0.000 1.024 77 V CA -0.518 61.770 62.300 -0.021 0.000 0.861 77 V CB 1.709 33.523 31.823 -0.016 0.000 0.985 77 V HN 1.002 nan 8.190 nan 0.000 0.436 78 A N 6.597 129.410 122.820 -0.011 0.000 2.273 78 A HA 0.874 5.191 4.320 -0.006 0.000 0.315 78 A C -0.847 176.739 177.584 0.003 0.000 1.256 78 A CA -0.415 51.619 52.037 -0.006 0.000 0.851 78 A CB 0.443 19.439 19.000 -0.007 0.000 1.172 78 A HN 0.799 nan 8.150 nan 0.000 0.508 79 L N 2.590 123.820 121.223 0.010 0.000 2.362 79 L HA 0.867 5.204 4.340 -0.006 0.000 0.275 79 L C 0.531 177.423 176.870 0.037 0.000 0.998 79 L CA -0.396 54.457 54.840 0.021 0.000 0.820 79 L CB 2.340 44.412 42.059 0.021 0.000 1.270 79 L HN 0.893 nan 8.230 nan 0.000 0.415 80 G N 1.581 110.409 108.800 0.047 0.000 2.495 80 G HA2 0.627 4.583 3.960 -0.006 0.000 0.294 80 G HA3 0.627 4.583 3.960 -0.006 0.000 0.294 80 G C -2.018 172.935 174.900 0.088 0.000 1.397 80 G CA -0.466 44.679 45.100 0.075 0.000 0.790 80 G HN 0.279 nan 8.290 nan 0.000 0.486 81 V N -0.294 119.703 119.914 0.138 0.000 2.623 81 V HA 0.682 4.798 4.120 -0.006 0.000 0.304 81 V C -0.579 175.627 176.094 0.187 0.000 1.054 81 V CA -0.760 61.632 62.300 0.154 0.000 0.882 81 V CB 1.578 33.510 31.823 0.182 0.000 1.002 81 V HN 0.735 nan 8.190 nan 0.000 0.424 82 V N 5.932 125.931 119.914 0.143 0.000 2.443 82 V HA 0.575 4.692 4.120 -0.006 0.000 0.293 82 V C -0.428 175.827 176.094 0.268 0.000 1.021 82 V CA -0.310 62.092 62.300 0.171 0.000 0.848 82 V CB 1.718 33.586 31.823 0.074 0.000 0.998 82 V HN 0.743 nan 8.190 nan 0.000 0.424 83 I N 3.840 124.560 120.570 0.251 0.000 2.530 83 I HA 0.550 4.717 4.170 -0.006 0.000 0.297 83 I C 0.325 176.502 176.117 0.100 0.000 1.011 83 I CA -0.709 60.661 61.300 0.118 0.000 1.107 83 I CB 1.906 39.908 38.000 0.002 0.000 1.285 83 I HN 0.500 nan 8.210 nan 0.000 0.436 84 R N 3.009 123.363 120.500 -0.243 0.000 2.438 84 R HA 0.485 4.821 4.340 -0.006 0.000 0.287 84 R C 0.102 176.347 176.300 -0.093 0.000 1.077 84 R CA 0.061 55.941 56.100 -0.365 0.000 1.034 84 R CB 0.941 30.758 30.300 -0.805 0.000 0.993 84 R HN 0.920 nan 8.270 nan 0.000 0.459 85 G N 1.326 110.133 108.800 0.011 0.000 3.122 85 G HA2 0.063 4.019 3.960 -0.006 0.000 0.180 85 G HA3 0.063 4.019 3.960 -0.006 0.000 0.180 85 G C -0.209 174.708 174.900 0.027 0.000 1.279 85 G CA -0.308 44.817 45.100 0.041 0.000 0.987 85 G HN 0.557 nan 8.290 nan 0.000 0.589 86 Q N -0.569 119.256 119.800 0.041 0.000 2.425 86 Q HA 0.190 4.527 4.340 -0.006 0.000 0.204 86 Q C 0.950 176.981 176.000 0.053 0.000 0.933 86 Q CA 0.514 56.338 55.803 0.035 0.000 0.939 86 Q CB 0.463 29.219 28.738 0.030 0.000 1.044 86 Q HN 0.611 nan 8.270 nan 0.000 0.513 87 T N -4.181 110.423 114.554 0.083 0.000 2.932 87 T HA 0.436 4.783 4.350 -0.006 0.000 0.289 87 T C -2.256 172.539 174.700 0.158 0.000 1.039 87 T CA -2.238 59.931 62.100 0.115 0.000 1.024 87 T CB 1.478 70.422 68.868 0.126 0.000 1.090 87 T HN -0.251 nan 8.240 nan 0.000 0.496 88 P HA 0.042 nan 4.420 nan 0.000 0.250 88 P C 0.835 178.249 177.300 0.192 0.000 1.239 88 P CA 0.509 63.696 63.100 0.146 0.000 0.756 88 P CB -0.335 31.461 31.700 0.160 0.000 1.013 89 H N -1.137 118.037 119.070 0.173 0.000 2.421 89 H HA -0.171 4.386 4.556 0.002 0.000 0.298 89 H C 1.704 177.099 175.328 0.112 0.000 1.087 89 H CA 1.326 57.483 56.048 0.182 0.000 1.330 89 H CB -0.558 29.273 29.762 0.116 0.000 1.388 89 H HN 0.093 nan 8.280 nan 0.000 0.526 90 F N 1.236 121.214 119.950 0.047 0.000 2.091 90 F HA -0.254 4.276 4.527 0.005 0.000 0.299 90 F C 1.867 177.579 175.800 -0.147 0.000 1.103 90 F CA 2.022 59.998 58.000 -0.041 0.000 1.228 90 F CB -0.369 38.617 39.000 -0.023 0.000 0.984 90 F HN 0.180 nan 8.300 nan 0.000 0.477 91 D N -0.636 119.572 120.400 -0.321 0.000 2.144 91 D HA -0.204 4.433 4.640 -0.006 0.000 0.199 91 D C 2.060 178.009 176.300 -0.586 0.000 0.984 91 D CA 1.680 55.346 54.000 -0.555 0.000 0.834 91 D CB -0.545 39.930 40.800 -0.542 0.000 0.955 91 D HN 0.413 nan 8.370 nan 0.000 0.465 92 Y N 0.198 120.339 120.300 -0.265 0.000 2.395 92 Y HA -0.021 4.515 4.550 -0.023 0.000 0.293 92 Y C 2.451 178.166 175.900 -0.308 0.000 1.123 92 Y CA 0.041 57.984 58.100 -0.261 0.000 1.227 92 Y CB -0.595 37.720 38.460 -0.241 0.000 1.012 92 Y HN -0.175 nan 8.280 nan 0.000 0.552 93 V N -1.431 118.317 119.914 -0.278 0.000 2.295 93 V HA -0.317 3.800 4.120 -0.006 0.000 0.246 93 V C 2.267 178.206 176.094 -0.258 0.000 1.049 93 V CA 1.765 63.901 62.300 -0.274 0.000 1.024 93 V CB -0.962 30.688 31.823 -0.289 0.000 0.648 93 V HN 0.506 nan 8.190 nan 0.000 0.447 94 C N 0.004 119.078 119.300 -0.377 0.000 2.440 94 C HA -0.127 4.329 4.460 -0.006 0.000 0.278 94 C C 2.510 177.371 174.990 -0.216 0.000 1.295 94 C CA 0.734 59.549 59.018 -0.338 0.000 1.738 94 C CB -1.053 26.375 27.740 -0.519 0.000 1.987 94 C HN 0.587 nan 8.230 nan 0.000 0.492 95 D N 1.104 121.386 120.400 -0.197 0.000 2.117 95 D HA -0.075 4.562 4.640 -0.006 0.000 0.197 95 D C 2.306 178.561 176.300 -0.075 0.000 0.987 95 D CA 1.724 55.657 54.000 -0.111 0.000 0.829 95 D CB -0.490 40.275 40.800 -0.058 0.000 0.961 95 D HN 0.474 nan 8.370 nan 0.000 0.460 96 A N 0.372 123.147 122.820 -0.076 0.000 1.877 96 A HA -0.151 4.166 4.320 -0.006 0.000 0.216 96 A C 2.502 180.050 177.584 -0.061 0.000 1.186 96 A CA 1.380 53.381 52.037 -0.061 0.000 0.620 96 A CB -0.848 18.113 19.000 -0.066 0.000 0.822 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.718 119.148 119.914 -0.079 0.000 2.332 97 V HA -0.234 3.882 4.120 -0.006 0.000 0.248 97 V C 2.730 178.791 176.094 -0.055 0.000 1.055 97 V CA 2.501 64.761 62.300 -0.066 0.000 1.038 97 V CB -1.129 30.647 31.823 -0.078 0.000 0.651 97 V HN 0.635 nan 8.190 nan 0.000 0.450 98 T N -0.819 113.696 114.554 -0.065 0.000 2.674 98 T HA -0.250 4.097 4.350 -0.006 0.000 0.265 98 T C 1.964 176.642 174.700 -0.037 0.000 1.039 98 T CA 1.898 63.968 62.100 -0.051 0.000 1.150 98 T CB -0.172 68.660 68.868 -0.060 0.000 0.864 98 T HN 0.567 nan 8.240 nan 0.000 0.427 99 Q N -0.326 119.453 119.800 -0.036 0.000 2.119 99 Q HA -0.001 4.335 4.340 -0.006 0.000 0.201 99 Q C 2.538 178.525 176.000 -0.022 0.000 0.972 99 Q CA 1.253 57.040 55.803 -0.026 0.000 0.847 99 Q CB -0.330 28.394 28.738 -0.024 0.000 0.903 99 Q HN 0.583 nan 8.270 nan 0.000 0.433 100 G N 1.038 109.823 108.800 -0.025 0.000 2.434 100 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.214 100 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.214 100 G C 1.395 176.286 174.900 -0.016 0.000 1.202 100 G CA 0.407 45.495 45.100 -0.020 0.000 0.788 100 G HN 0.163 nan 8.290 nan 0.000 0.539 101 L N 0.630 121.842 121.223 -0.018 0.000 2.083 101 L HA -0.082 4.255 4.340 -0.006 0.000 0.209 101 L C 3.141 180.004 176.870 -0.011 0.000 1.083 101 L CA 1.464 56.296 54.840 -0.014 0.000 0.752 101 L CB -0.882 41.167 42.059 -0.016 0.000 0.899 101 L HN 0.178 nan 8.230 nan 0.000 0.433 102 T N -0.871 113.675 114.554 -0.013 0.000 2.746 102 T HA -0.213 4.133 4.350 -0.006 0.000 0.267 102 T C 2.055 176.750 174.700 -0.008 0.000 1.039 102 T CA 1.223 63.316 62.100 -0.011 0.000 1.142 102 T CB -0.188 68.672 68.868 -0.013 0.000 0.866 102 T HN 0.271 nan 8.240 nan 0.000 0.444 103 R N 0.540 121.035 120.500 -0.009 0.000 2.153 103 R HA 0.031 4.368 4.340 -0.006 0.000 0.218 103 R C 2.133 178.431 176.300 -0.003 0.000 1.072 103 R CA 0.610 56.706 56.100 -0.006 0.000 0.990 103 R CB -0.134 30.162 30.300 -0.007 0.000 0.889 103 R HN 0.251 nan 8.270 nan 0.000 0.452 104 V N 0.722 120.634 119.914 -0.003 0.000 2.488 104 V HA -0.177 3.940 4.120 -0.006 0.000 0.246 104 V C 2.272 178.367 176.094 0.003 0.000 1.046 104 V CA 1.876 64.176 62.300 -0.000 0.000 1.053 104 V CB 0.067 31.890 31.823 -0.001 0.000 0.679 104 V HN 0.479 nan 8.190 nan 0.000 0.458 105 S N 0.318 116.019 115.700 0.001 0.000 2.383 105 S HA -0.084 4.383 4.470 -0.006 0.000 0.227 105 S C 1.878 176.480 174.600 0.004 0.000 1.026 105 S CA 1.343 59.545 58.200 0.003 0.000 0.981 105 S CB -0.456 62.745 63.200 0.001 0.000 0.818 105 S HN 0.518 nan 8.310 nan 0.000 0.472 106 L N 0.887 122.112 121.223 0.002 0.000 2.307 106 L HA 0.111 4.447 4.340 -0.006 0.000 0.211 106 L C 1.965 178.837 176.870 0.003 0.000 1.099 106 L CA 0.659 55.500 54.840 0.002 0.000 0.816 106 L CB -0.386 41.673 42.059 0.000 0.000 0.952 106 L HN 0.165 nan 8.230 nan 0.000 0.455 107 D N -0.121 120.281 120.400 0.003 0.000 2.149 107 D HA -0.121 4.515 4.640 -0.006 0.000 0.201 107 D C 2.165 178.469 176.300 0.006 0.000 0.972 107 D CA 1.718 55.721 54.000 0.004 0.000 0.835 107 D CB 0.102 40.904 40.800 0.004 0.000 0.966 107 D HN 0.284 nan 8.370 nan 0.000 0.476 108 S N -1.047 114.658 115.700 0.009 0.000 2.540 108 S HA 0.117 4.584 4.470 -0.006 0.000 0.218 108 S C 0.601 175.208 174.600 0.012 0.000 0.977 108 S CA -0.080 58.127 58.200 0.012 0.000 0.918 108 S CB 0.296 63.506 63.200 0.016 0.000 0.806 108 S HN -0.050 nan 8.310 nan 0.000 0.496 109 S N 1.085 116.791 115.700 0.010 0.000 3.549 109 S HA -0.127 4.340 4.470 -0.006 0.000 0.366 109 S C -0.076 174.533 174.600 0.014 0.000 1.012 109 S CA 1.045 59.251 58.200 0.011 0.000 1.141 109 S CB -2.189 61.018 63.200 0.011 0.000 0.910 109 S HN 0.789 nan 8.310 nan 0.000 0.471 110 T N 2.863 117.426 114.554 0.014 0.000 2.848 110 T HA 0.517 4.863 4.350 -0.006 0.000 0.285 110 T C -2.691 172.017 174.700 0.014 0.000 0.995 110 T CA -1.405 60.706 62.100 0.018 0.000 0.970 110 T CB 2.102 70.985 68.868 0.025 0.000 0.976 110 T HN -0.073 nan 8.240 nan 0.000 0.441 111 P HA 0.242 nan 4.420 nan 0.000 0.271 111 P C -0.870 176.434 177.300 0.006 0.000 1.226 111 P CA -0.342 62.764 63.100 0.008 0.000 0.765 111 P CB 0.420 32.125 31.700 0.009 0.000 0.835 112 I N 2.518 123.089 120.570 0.002 0.000 2.405 112 I HA 0.303 4.469 4.170 -0.006 0.000 0.280 112 I C 0.701 176.815 176.117 -0.004 0.000 1.027 112 I CA -1.350 59.949 61.300 -0.002 0.000 1.161 112 I CB 0.663 38.661 38.000 -0.003 0.000 1.300 112 I HN 0.291 nan 8.210 nan 0.000 0.463 113 A N 5.042 127.859 122.820 -0.005 0.000 2.450 113 A HA 0.170 4.487 4.320 -0.006 0.000 0.255 113 A C 0.425 178.006 177.584 -0.005 0.000 1.096 113 A CA -0.169 51.865 52.037 -0.004 0.000 0.778 113 A CB -0.240 18.758 19.000 -0.003 0.000 1.031 113 A HN 0.781 nan 8.150 nan 0.000 0.494 114 N N 2.136 120.833 118.700 -0.005 0.000 2.719 114 N HA 0.388 5.124 4.740 -0.006 0.000 0.243 114 N C 0.773 176.282 175.510 -0.002 0.000 1.104 114 N CA 0.287 53.333 53.050 -0.006 0.000 0.981 114 N CB 0.317 38.798 38.487 -0.009 0.000 1.290 114 N HN 0.664 nan 8.380 nan 0.000 0.513 115 G N 1.916 110.716 108.800 0.001 0.000 3.707 115 G HA2 0.125 4.082 3.960 -0.006 0.000 0.286 115 G HA3 0.125 4.082 3.960 -0.006 0.000 0.286 115 G C -0.072 174.835 174.900 0.012 0.000 1.112 115 G CA -0.174 44.929 45.100 0.006 0.000 0.861 115 G HN 0.355 nan 8.290 nan 0.000 0.534 116 V N 1.895 121.814 119.914 0.009 0.000 2.455 116 V HA 0.255 4.371 4.120 -0.006 0.000 0.273 116 V C 0.400 176.506 176.094 0.021 0.000 1.045 116 V CA -0.424 61.885 62.300 0.015 0.000 0.976 116 V CB 1.183 33.006 31.823 0.000 0.000 0.993 116 V HN 0.199 nan 8.190 nan 0.000 0.475 117 L N 5.422 126.666 121.223 0.036 0.000 2.349 117 L HA 0.465 4.802 4.340 -0.006 0.000 0.275 117 L C 0.525 177.436 176.870 0.068 0.000 1.115 117 L CA 0.064 54.929 54.840 0.043 0.000 0.820 117 L CB 1.304 43.386 42.059 0.038 0.000 1.135 117 L HN 0.805 nan 8.230 nan 0.000 0.445 118 T N -1.147 113.459 114.554 0.087 0.000 2.930 118 T HA 0.582 4.929 4.350 -0.006 0.000 0.313 118 T C -0.256 174.539 174.700 0.158 0.000 1.019 118 T CA -0.755 61.455 62.100 0.183 0.000 1.004 118 T CB 1.173 70.149 68.868 0.179 0.000 0.987 118 T HN 0.645 nan 8.240 nan 0.000 0.456 119 T N 0.636 115.255 114.554 0.107 0.000 2.907 119 T HA 0.544 4.890 4.350 -0.006 0.000 0.290 119 T C 0.550 175.162 174.700 -0.146 0.000 1.066 119 T CA -0.978 61.115 62.100 -0.011 0.000 1.012 119 T CB 1.736 70.590 68.868 -0.024 0.000 1.184 119 T HN 0.263 nan 8.240 nan 0.000 0.522 120 N N 0.780 119.385 118.700 -0.158 0.000 2.258 120 N HA 0.097 4.834 4.740 -0.006 0.000 0.183 120 N C 0.992 176.410 175.510 -0.154 0.000 1.029 120 N CA 1.246 54.166 53.050 -0.218 0.000 0.857 120 N CB -0.197 38.192 38.487 -0.164 0.000 1.008 120 N HN 0.912 nan 8.380 nan 0.000 0.433 121 T N -1.725 112.769 114.554 -0.099 0.000 2.952 121 T HA 0.323 4.670 4.350 -0.006 0.000 0.286 121 T C 0.916 175.575 174.700 -0.069 0.000 1.024 121 T CA -0.734 61.323 62.100 -0.073 0.000 1.029 121 T CB 2.619 71.456 68.868 -0.053 0.000 1.094 121 T HN 0.025 nan 8.240 nan 0.000 0.515 122 E N -0.097 120.067 120.200 -0.061 0.000 2.152 122 E HA -0.142 4.204 4.350 -0.006 0.000 0.192 122 E C 1.858 178.427 176.600 -0.053 0.000 0.983 122 E CA 0.661 57.016 56.400 -0.075 0.000 0.818 122 E CB 0.057 29.720 29.700 -0.062 0.000 0.758 122 E HN 0.816 nan 8.360 nan 0.000 0.467 123 E N 0.299 120.477 120.200 -0.037 0.000 2.153 123 E HA -0.238 4.109 4.350 -0.006 0.000 0.194 123 E C 1.960 178.544 176.600 -0.025 0.000 0.988 123 E CA 0.982 57.366 56.400 -0.026 0.000 0.811 123 E CB 0.119 29.806 29.700 -0.021 0.000 0.746 123 E HN 0.393 nan 8.360 nan 0.000 0.466 124 Q N -0.223 119.558 119.800 -0.031 0.000 2.050 124 Q HA -0.130 4.206 4.340 -0.006 0.000 0.202 124 Q C 2.180 178.166 176.000 -0.022 0.000 0.980 124 Q CA 1.418 57.205 55.803 -0.026 0.000 0.840 124 Q CB -0.141 28.578 28.738 -0.031 0.000 0.898 124 Q HN 0.268 nan 8.270 nan 0.000 0.424 125 A N 0.570 123.370 122.820 -0.032 0.000 2.015 125 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 125 A C 2.020 179.593 177.584 -0.019 0.000 1.163 125 A CA 0.942 52.962 52.037 -0.028 0.000 0.646 125 A CB -0.472 18.494 19.000 -0.056 0.000 0.806 125 A HN 0.259 nan 8.150 nan 0.000 0.448 126 L N -0.884 120.327 121.223 -0.021 0.000 2.072 126 L HA -0.130 4.207 4.340 -0.006 0.000 0.205 126 L C 2.186 179.053 176.870 -0.005 0.000 1.079 126 L CA 1.465 56.299 54.840 -0.010 0.000 0.752 126 L CB -0.357 41.696 42.059 -0.010 0.000 0.906 126 L HN 0.289 nan 8.230 nan 0.000 0.436 127 D N 0.121 120.516 120.400 -0.007 0.000 2.310 127 D HA -0.125 4.511 4.640 -0.006 0.000 0.212 127 D C 1.784 178.083 176.300 -0.002 0.000 0.965 127 D CA 0.926 54.923 54.000 -0.005 0.000 0.879 127 D CB 0.226 41.022 40.800 -0.007 0.000 0.921 127 D HN 0.130 nan 8.370 nan 0.000 0.510 128 R N -0.956 119.544 120.500 -0.001 0.000 2.468 128 R HA 0.413 4.749 4.340 -0.006 0.000 0.280 128 R C 1.284 177.588 176.300 0.006 0.000 0.963 128 R CA 0.284 56.386 56.100 0.003 0.000 1.083 128 R CB 0.845 31.147 30.300 0.004 0.000 1.200 128 R HN -0.011 nan 8.270 nan 0.000 0.541 129 A N 0.283 123.107 122.820 0.007 0.000 2.095 129 A HA 0.295 4.612 4.320 -0.006 0.000 0.212 129 A C 1.348 178.938 177.584 0.010 0.000 1.162 129 A CA 0.724 52.768 52.037 0.011 0.000 0.753 129 A CB 0.180 19.188 19.000 0.012 0.000 0.840 129 A HN 0.332 nan 8.150 nan 0.000 0.468 130 G N -0.715 108.089 108.800 0.007 0.000 2.164 130 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.212 130 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.212 130 G C -0.078 174.825 174.900 0.006 0.000 1.031 130 G CA 0.134 45.238 45.100 0.006 0.000 0.730 130 G HN 0.388 nan 8.290 nan 0.000 0.501 131 L N -0.576 120.651 121.223 0.006 0.000 2.439 131 L HA 0.362 4.699 4.340 -0.006 0.000 0.261 131 L C -0.115 176.757 176.870 0.004 0.000 1.153 131 L CA -2.026 52.817 54.840 0.005 0.000 0.808 131 L CB 0.597 42.659 42.059 0.005 0.000 1.126 131 L HN -0.097 nan 8.230 nan 0.000 0.460 132 P HA -0.227 nan 4.420 nan 0.000 0.222 132 P C 0.760 178.061 177.300 0.002 0.000 1.157 132 P CA 1.806 64.908 63.100 0.003 0.000 0.905 132 P CB -0.070 31.632 31.700 0.003 0.000 0.792 133 T N -5.539 109.016 114.554 0.001 0.000 3.296 133 T HA 0.309 4.655 4.350 -0.006 0.000 0.285 133 T C 0.398 175.098 174.700 0.000 0.000 1.014 133 T CA -0.458 61.642 62.100 0.001 0.000 0.920 133 T CB -0.558 68.310 68.868 0.000 0.000 1.143 133 T HN 0.118 nan 8.240 nan 0.000 0.522 134 S N 0.380 116.080 115.700 0.001 0.000 2.632 134 S HA 0.754 5.221 4.470 -0.006 0.000 0.267 134 S C 1.674 176.274 174.600 0.000 0.000 1.276 134 S CA -0.350 57.850 58.200 0.000 0.000 0.998 134 S CB 1.273 64.473 63.200 0.001 0.000 0.953 134 S HN 0.362 nan 8.310 nan 0.000 0.547 135 A N 1.216 124.036 122.820 -0.000 0.000 1.854 135 A HA 0.208 4.525 4.320 -0.006 0.000 0.214 135 A C 0.724 178.308 177.584 0.001 0.000 1.192 135 A CA 1.271 53.308 52.037 -0.000 0.000 0.611 135 A CB -0.854 18.145 19.000 -0.001 0.000 0.832 135 A HN 1.007 nan 8.150 nan 0.000 0.442 136 E N -2.146 118.055 120.200 0.001 0.000 2.454 136 E HA 0.548 4.895 4.350 -0.006 0.000 0.279 136 E C -1.764 174.839 176.600 0.004 0.000 1.029 136 E CA -0.847 55.554 56.400 0.003 0.000 0.831 136 E CB 0.806 30.507 29.700 0.002 0.000 1.405 136 E HN -0.043 nan 8.360 nan 0.000 0.463 137 D N 0.011 120.414 120.400 0.005 0.000 2.462 137 D HA 0.242 4.878 4.640 -0.006 0.000 0.245 137 D C -0.157 176.147 176.300 0.006 0.000 1.122 137 D CA -0.622 53.382 54.000 0.006 0.000 0.864 137 D CB 1.049 41.852 40.800 0.006 0.000 1.098 137 D HN 0.380 nan 8.370 nan 0.000 0.541 138 K N 1.990 122.395 120.400 0.008 0.000 2.366 138 K HA 0.055 4.371 4.320 -0.006 0.000 0.198 138 K C 1.720 178.325 176.600 0.008 0.000 1.044 138 K CA 0.491 56.783 56.287 0.008 0.000 0.973 138 K CB 0.125 32.631 32.500 0.010 0.000 0.767 138 K HN 0.519 nan 8.250 nan 0.000 0.475 139 G N 1.393 110.199 108.800 0.010 0.000 2.408 139 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.217 139 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.217 139 G C 1.663 176.567 174.900 0.007 0.000 1.150 139 G CA 0.954 46.060 45.100 0.009 0.000 0.776 139 G HN 0.350 nan 8.290 nan 0.000 0.542 140 A N 0.270 123.094 122.820 0.006 0.000 1.929 140 A HA 0.034 4.350 4.320 -0.006 0.000 0.216 140 A C 2.301 179.887 177.584 0.004 0.000 1.176 140 A CA 1.662 53.702 52.037 0.005 0.000 0.628 140 A CB -0.337 18.665 19.000 0.005 0.000 0.816 140 A HN 0.414 nan 8.150 nan 0.000 0.444 141 Q N -0.472 119.330 119.800 0.004 0.000 2.084 141 Q HA -0.135 4.202 4.340 -0.006 0.000 0.202 141 Q C 2.375 178.377 176.000 0.003 0.000 0.978 141 Q CA 1.493 57.299 55.803 0.004 0.000 0.844 141 Q CB -0.389 28.352 28.738 0.004 0.000 0.898 141 Q HN 0.679 nan 8.270 nan 0.000 0.426 142 A N 0.312 123.134 122.820 0.003 0.000 1.969 142 A HA -0.153 4.163 4.320 -0.006 0.000 0.218 142 A C 2.160 179.745 177.584 0.001 0.000 1.169 142 A CA 1.742 53.780 52.037 0.002 0.000 0.635 142 A CB -0.608 18.393 19.000 0.002 0.000 0.810 142 A HN 0.326 nan 8.150 nan 0.000 0.445 143 T N -0.462 114.092 114.554 0.001 0.000 2.812 143 T HA -0.068 4.278 4.350 -0.006 0.000 0.264 143 T C 1.857 176.558 174.700 0.002 0.000 1.042 143 T CA 1.351 63.451 62.100 0.000 0.000 1.140 143 T CB -0.410 68.458 68.868 0.001 0.000 0.870 143 T HN 0.149 nan 8.240 nan 0.000 0.445 144 V N 2.027 121.942 119.914 0.002 0.000 2.392 144 V HA -0.192 3.925 4.120 -0.006 0.000 0.249 144 V C 2.925 179.021 176.094 0.003 0.000 1.059 144 V CA 1.670 63.971 62.300 0.003 0.000 1.051 144 V CB -1.275 30.550 31.823 0.003 0.000 0.658 144 V HN 0.537 nan 8.190 nan 0.000 0.455 145 A N -0.041 122.781 122.820 0.003 0.000 1.902 145 A HA -0.088 4.228 4.320 -0.006 0.000 0.217 145 A C 2.413 179.999 177.584 0.003 0.000 1.181 145 A CA 2.115 54.154 52.037 0.003 0.000 0.623 145 A CB -0.691 18.310 19.000 0.002 0.000 0.818 145 A HN 0.568 nan 8.150 nan 0.000 0.443 146 A N -0.353 122.469 122.820 0.002 0.000 1.872 146 A HA 0.077 4.394 4.320 -0.006 0.000 0.214 146 A C 2.166 179.753 177.584 0.006 0.000 1.187 146 A CA 1.284 53.323 52.037 0.004 0.000 0.614 146 A CB -0.565 18.436 19.000 0.001 0.000 0.826 146 A HN 0.444 nan 8.150 nan 0.000 0.442 147 L N -0.660 120.566 121.223 0.005 0.000 2.017 147 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 147 L C 3.109 179.982 176.870 0.005 0.000 1.073 147 L CA 1.185 56.028 54.840 0.006 0.000 0.745 147 L CB -0.628 41.434 42.059 0.005 0.000 0.894 147 L HN 0.441 nan 8.230 nan 0.000 0.432 148 A N -0.342 122.480 122.820 0.004 0.000 1.902 148 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 148 A C 2.353 179.940 177.584 0.005 0.000 1.181 148 A CA 2.263 54.302 52.037 0.004 0.000 0.623 148 A CB -0.871 18.132 19.000 0.004 0.000 0.818 148 A HN 0.399 nan 8.150 nan 0.000 0.443 149 T N 0.291 114.849 114.554 0.006 0.000 2.821 149 T HA 0.045 4.392 4.350 -0.006 0.000 0.267 149 T C 2.210 176.915 174.700 0.008 0.000 1.046 149 T CA 1.349 63.453 62.100 0.007 0.000 1.139 149 T CB -0.407 68.465 68.868 0.007 0.000 0.871 149 T HN 0.580 nan 8.240 nan 0.000 0.454 150 A N 1.457 124.282 122.820 0.008 0.000 1.877 150 A HA 0.011 4.328 4.320 -0.006 0.000 0.216 150 A C 2.276 179.862 177.584 0.002 0.000 1.186 150 A CA 1.211 53.253 52.037 0.008 0.000 0.620 150 A CB -0.901 18.106 19.000 0.011 0.000 0.822 150 A HN 0.470 nan 8.150 nan 0.000 0.443 151 L N -0.559 120.664 121.223 -0.000 0.000 2.201 151 L HA -0.141 4.196 4.340 -0.006 0.000 0.212 151 L C 2.664 179.533 176.870 -0.001 0.000 1.105 151 L CA 1.552 56.389 54.840 -0.006 0.000 0.775 151 L CB -0.606 41.450 42.059 -0.005 0.000 0.913 151 L HN 0.391 nan 8.230 nan 0.000 0.440 152 T N -0.110 114.448 114.554 0.006 0.000 2.770 152 T HA -0.096 4.251 4.350 -0.006 0.000 0.263 152 T C 1.930 176.642 174.700 0.020 0.000 1.039 152 T CA 0.949 63.057 62.100 0.014 0.000 1.142 152 T CB -0.158 68.717 68.868 0.013 0.000 0.868 152 T HN 0.193 nan 8.240 nan 0.000 0.435 153 L N 0.547 121.780 121.223 0.017 0.000 2.201 153 L HA -0.008 4.329 4.340 -0.006 0.000 0.212 153 L C 2.844 179.731 176.870 0.028 0.000 1.105 153 L CA 1.012 55.866 54.840 0.022 0.000 0.775 153 L CB -0.437 41.633 42.059 0.017 0.000 0.913 153 L HN 0.162 nan 8.230 nan 0.000 0.440 154 R N 0.472 120.977 120.500 0.009 0.000 2.066 154 R HA -0.229 4.108 4.340 -0.006 0.000 0.232 154 R C 2.244 178.544 176.300 -0.001 0.000 1.131 154 R CA 1.789 57.877 56.100 -0.020 0.000 0.955 154 R CB 0.005 30.268 30.300 -0.061 0.000 0.851 154 R HN 0.210 nan 8.270 nan 0.000 0.432 155 E N 0.420 120.644 120.200 0.039 0.000 2.152 155 E HA -0.116 4.230 4.350 -0.006 0.000 0.192 155 E C 1.828 178.565 176.600 0.230 0.000 0.983 155 E CA 1.077 57.567 56.400 0.150 0.000 0.818 155 E CB -0.121 29.628 29.700 0.083 0.000 0.758 155 E HN 0.423 nan 8.360 nan 0.000 0.467 156 L N -0.165 121.132 121.223 0.123 0.000 2.131 156 L HA 0.052 4.388 4.340 -0.006 0.000 0.206 156 L C 1.801 178.724 176.870 0.088 0.000 1.087 156 L CA 0.606 55.495 54.840 0.082 0.000 0.767 156 L CB -0.208 41.879 42.059 0.047 0.000 0.917 156 L HN -0.033 nan 8.230 nan 0.000 0.441 157 R N 0.013 120.586 120.500 0.121 0.000 2.697 157 R HA 0.404 4.740 4.340 -0.006 0.000 0.262 157 R C 0.230 176.630 176.300 0.167 0.000 1.255 157 R CA -0.161 56.005 56.100 0.110 0.000 1.136 157 R CB 0.122 30.473 30.300 0.084 0.000 1.169 157 R HN 0.081 nan 8.270 nan 0.000 0.594 158 A N 2.039 124.929 122.820 0.117 0.000 2.444 158 A HA 0.204 4.521 4.320 -0.006 0.000 0.273 158 A C -0.496 177.196 177.584 0.181 0.000 1.136 158 A CA 0.242 52.326 52.037 0.078 0.000 0.799 158 A CB -0.381 18.645 19.000 0.043 0.000 1.081 158 A HN 0.838 nan 8.150 nan 0.000 0.509 159 H N -0.130 118.940 119.070 0.000 0.000 3.020 159 H HA 0.578 5.130 4.556 -0.006 0.000 0.303 159 H C -1.084 174.244 175.328 0.000 0.000 1.332 159 H CA -0.226 55.822 56.048 0.000 0.000 1.282 159 H CB 0.288 30.050 29.762 0.000 0.000 1.928 159 H HN 0.896 nan 8.280 nan 0.000 0.519 160 S N 0.000 115.698 115.700 -0.004 0.000 2.498 160 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 160 S CA 0.000 58.246 58.200 0.076 0.000 1.107 160 S CB 0.000 63.274 63.200 0.123 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517