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 3ohk_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.296 177.300 -0.007 0.000 1.155 12 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 12 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 13 K N 0.321 120.717 120.400 -0.006 0.000 6.552 13 K HA -0.289 4.031 4.320 0.000 0.000 0.431 13 K C 1.690 178.286 176.600 -0.007 0.000 0.629 13 K CA 2.655 58.939 56.287 -0.005 0.000 1.394 13 K CB -1.912 30.586 32.500 -0.003 0.000 0.877 13 K HN 0.400 nan 8.250 nan 0.000 0.885 14 G N 1.537 110.333 108.800 -0.007 0.000 2.568 14 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 14 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 14 G C 0.922 175.815 174.900 -0.011 0.000 1.104 14 G CA 1.251 46.346 45.100 -0.008 0.000 0.738 14 G HN 0.419 nan 8.290 nan 0.000 0.574 15 V N -3.285 116.621 119.914 -0.012 0.000 3.211 15 V HA 0.861 4.981 4.120 0.000 0.000 0.319 15 V C -0.364 175.722 176.094 -0.013 0.000 1.096 15 V CA -0.907 61.383 62.300 -0.015 0.000 1.029 15 V CB 2.065 33.877 31.823 -0.019 0.000 1.137 15 V HN -0.062 nan 8.190 nan 0.000 0.453 16 S N 0.811 116.502 115.700 -0.015 0.000 2.776 16 S HA 0.532 5.002 4.470 0.000 0.000 0.284 16 S C -0.808 173.783 174.600 -0.015 0.000 1.160 16 S CA -0.437 57.755 58.200 -0.013 0.000 1.051 16 S CB 1.352 64.545 63.200 -0.012 0.000 1.037 16 S HN 0.800 nan 8.310 nan 0.000 0.485 17 V N 4.205 124.110 119.914 -0.014 0.000 2.320 17 V HA 0.280 4.400 4.120 0.000 0.000 0.265 17 V C 0.290 176.375 176.094 -0.015 0.000 1.048 17 V CA -0.400 61.891 62.300 -0.016 0.000 0.865 17 V CB 0.458 32.271 31.823 -0.016 0.000 1.043 17 V HN 0.769 nan 8.190 nan 0.000 0.474 18 E N 3.345 123.537 120.200 -0.014 0.000 2.283 18 E HA 0.630 4.980 4.350 0.000 0.000 0.271 18 E C -1.101 175.490 176.600 -0.015 0.000 1.031 18 E CA -0.673 55.718 56.400 -0.013 0.000 0.868 18 E CB 2.579 32.272 29.700 -0.012 0.000 1.094 18 E HN 0.389 nan 8.360 nan 0.000 0.401 19 V N 1.336 121.241 119.914 -0.015 0.000 2.588 19 V HA 0.629 4.749 4.120 0.000 0.000 0.304 19 V C -0.396 175.690 176.094 -0.014 0.000 1.042 19 V CA -0.574 61.716 62.300 -0.016 0.000 0.877 19 V CB 1.479 33.291 31.823 -0.019 0.000 0.996 19 V HN 0.816 nan 8.190 nan 0.000 0.425 20 A N 5.396 128.208 122.820 -0.014 0.000 2.430 20 A HA 0.930 5.250 4.320 0.000 0.000 0.300 20 A C -1.945 175.632 177.584 -0.011 0.000 1.124 20 A CA -1.753 50.278 52.037 -0.011 0.000 0.766 20 A CB 1.381 20.375 19.000 -0.010 0.000 1.328 20 A HN 0.585 nan 8.150 nan 0.000 0.424 21 P HA -0.255 nan 4.420 nan 0.000 0.227 21 P C 1.032 178.326 177.300 -0.009 0.000 1.106 21 P CA 2.972 66.067 63.100 -0.008 0.000 0.998 21 P CB 0.188 31.884 31.700 -0.006 0.000 0.769 22 G N -2.985 105.810 108.800 -0.008 0.000 4.110 22 G HA2 0.312 4.272 3.960 0.000 0.000 0.292 22 G HA3 0.312 4.272 3.960 0.000 0.000 0.292 22 G C 0.093 174.988 174.900 -0.008 0.000 1.020 22 G CA -0.160 44.935 45.100 -0.007 0.000 0.808 22 G HN 0.163 nan 8.290 nan 0.000 0.474 23 R N -1.087 119.407 120.500 -0.011 0.000 2.799 23 R HA 0.699 5.039 4.340 0.000 0.000 0.270 23 R C -1.591 174.701 176.300 -0.014 0.000 1.010 23 R CA -0.646 55.447 56.100 -0.011 0.000 0.916 23 R CB 2.793 33.088 30.300 -0.009 0.000 1.228 23 R HN -0.024 nan 8.270 nan 0.000 0.469 24 V N 1.923 121.829 119.914 -0.015 0.000 2.525 24 V HA 0.377 4.497 4.120 0.000 0.000 0.299 24 V C -0.874 175.211 176.094 -0.016 0.000 1.034 24 V CA -0.945 61.345 62.300 -0.017 0.000 0.863 24 V CB 1.827 33.638 31.823 -0.020 0.000 0.999 24 V HN 0.595 nan 8.190 nan 0.000 0.423 25 K N 3.506 123.897 120.400 -0.015 0.000 2.240 25 K HA 0.671 4.991 4.320 0.000 0.000 0.271 25 K C -0.965 175.625 176.600 -0.017 0.000 1.018 25 K CA -0.505 55.773 56.287 -0.015 0.000 0.874 25 K CB 2.075 34.567 32.500 -0.013 0.000 1.098 25 K HN 0.443 nan 8.250 nan 0.000 0.458 26 V N 4.645 124.547 119.914 -0.019 0.000 2.313 26 V HA 0.199 4.319 4.120 0.000 0.000 0.278 26 V C -0.473 175.607 176.094 -0.023 0.000 1.017 26 V CA -0.832 61.455 62.300 -0.021 0.000 0.823 26 V CB 0.834 32.642 31.823 -0.024 0.000 1.010 26 V HN 0.658 nan 8.190 nan 0.000 0.443 27 K N 3.358 123.746 120.400 -0.021 0.000 2.156 27 K HA 0.805 5.125 4.320 0.000 0.000 0.271 27 K C 0.352 176.938 176.600 -0.023 0.000 0.995 27 K CA -0.311 55.964 56.287 -0.021 0.000 0.890 27 K CB 2.130 34.621 32.500 -0.016 0.000 1.073 27 K HN 0.801 nan 8.250 nan 0.000 0.454 28 G N 1.321 110.105 108.800 -0.027 0.000 2.721 28 G HA2 0.289 4.249 3.960 0.000 0.000 0.296 28 G HA3 0.289 4.249 3.960 0.000 0.000 0.296 28 G C -2.466 172.419 174.900 -0.026 0.000 1.383 28 G CA -1.068 44.015 45.100 -0.028 0.000 0.788 28 G HN 0.233 nan 8.290 nan 0.000 0.500 29 P HA 0.023 nan 4.420 nan 0.000 0.234 29 P C 0.918 178.206 177.300 -0.020 0.000 1.162 29 P CA 1.012 64.102 63.100 -0.016 0.000 0.759 29 P CB 0.264 31.957 31.700 -0.012 0.000 0.813 30 K N -2.487 117.890 120.400 -0.038 0.000 2.474 30 K HA 0.446 4.766 4.320 0.000 0.000 0.204 30 K C 1.151 177.728 176.600 -0.039 0.000 1.220 30 K CA 0.592 56.851 56.287 -0.047 0.000 0.966 30 K CB 1.089 33.525 32.500 -0.107 0.000 1.049 30 K HN 0.174 nan 8.250 nan 0.000 0.554 31 G N 0.904 109.682 108.800 -0.037 0.000 2.345 31 G HA2 0.036 3.996 3.960 0.000 0.000 0.285 31 G HA3 0.036 3.996 3.960 0.000 0.000 0.285 31 G C -1.876 173.006 174.900 -0.029 0.000 1.297 31 G CA -0.781 44.302 45.100 -0.029 0.000 0.875 31 G HN -0.038 nan 8.290 nan 0.000 0.506 32 E N -0.530 119.655 120.200 -0.024 0.000 2.191 32 E HA 0.671 5.021 4.350 0.000 0.000 0.274 32 E C -0.718 175.867 176.600 -0.025 0.000 0.948 32 E CA -0.773 55.614 56.400 -0.023 0.000 0.802 32 E CB 1.263 30.954 29.700 -0.016 0.000 1.137 32 E HN 0.365 nan 8.360 nan 0.000 0.397 33 L N 4.170 125.378 121.223 -0.025 0.000 2.388 33 L HA 0.323 4.663 4.340 0.000 0.000 0.267 33 L C -0.116 176.742 176.870 -0.019 0.000 0.995 33 L CA -0.696 54.129 54.840 -0.024 0.000 0.864 33 L CB 1.439 43.480 42.059 -0.030 0.000 1.216 33 L HN 0.559 nan 8.230 nan 0.000 0.430 34 E N 2.315 122.505 120.200 -0.016 0.000 2.452 34 E HA 0.077 4.427 4.350 0.000 0.000 0.261 34 E C -0.709 175.883 176.600 -0.013 0.000 0.987 34 E CA 0.222 56.614 56.400 -0.013 0.000 0.926 34 E CB 1.959 31.653 29.700 -0.010 0.000 0.934 34 E HN 0.224 nan 8.360 nan 0.000 0.452 35 V N 6.684 126.590 119.914 -0.013 0.000 2.305 35 V HA 0.171 4.291 4.120 0.000 0.000 0.275 35 V C -2.153 173.936 176.094 -0.010 0.000 1.020 35 V CA -1.791 60.502 62.300 -0.012 0.000 0.811 35 V CB 1.149 32.964 31.823 -0.014 0.000 1.031 35 V HN 0.512 nan 8.190 nan 0.000 0.439 36 P HA 0.088 nan 4.420 nan 0.000 0.258 36 P C -0.589 176.708 177.300 -0.004 0.000 1.187 36 P CA 0.538 63.635 63.100 -0.005 0.000 0.767 36 P CB 1.029 32.728 31.700 -0.002 0.000 0.770 37 V N 2.747 122.657 119.914 -0.006 0.000 2.760 37 V HA 0.214 4.334 4.120 0.000 0.000 0.309 37 V C 0.613 176.705 176.094 -0.004 0.000 1.077 37 V CA -0.890 61.406 62.300 -0.007 0.000 0.910 37 V CB 1.938 33.751 31.823 -0.016 0.000 1.008 37 V HN 0.622 nan 8.190 nan 0.000 0.424 38 S N 5.395 121.096 115.700 0.002 0.000 2.643 38 S HA 0.031 4.501 4.470 0.000 0.000 0.310 38 S C -1.216 173.386 174.600 0.004 0.000 1.253 38 S CA 0.094 58.300 58.200 0.011 0.000 1.047 38 S CB 0.721 63.937 63.200 0.027 0.000 0.767 38 S HN 0.666 nan 8.310 nan 0.000 0.498 39 P HA 0.058 nan 4.420 nan 0.000 0.225 39 P C -0.144 177.160 177.300 0.006 0.000 1.156 39 P CA 0.612 63.715 63.100 0.005 0.000 0.787 39 P CB 0.075 31.781 31.700 0.009 0.000 0.802 40 E N -0.060 120.153 120.200 0.023 0.000 1.775 40 E HA 0.182 4.532 4.350 0.000 0.000 0.266 40 E C 0.447 177.035 176.600 -0.021 0.000 1.191 40 E CA 0.303 56.719 56.400 0.026 0.000 1.048 40 E CB 0.273 30.042 29.700 0.114 0.000 1.081 40 E HN 0.074 nan 8.360 nan 0.000 0.434 41 M N -0.547 119.026 119.600 -0.046 0.000 1.456 41 M HA -0.028 4.452 4.480 0.000 0.000 0.248 41 M C 0.297 176.557 176.300 -0.067 0.000 0.846 41 M CA -0.005 55.248 55.300 -0.078 0.000 0.938 41 M CB -0.188 32.357 32.600 -0.093 0.000 1.944 41 M HN 0.385 nan 8.290 nan 0.000 0.778 42 R N 1.653 122.125 120.500 -0.047 0.000 3.266 42 R HA -0.124 4.216 4.340 0.000 0.000 0.245 42 R C -0.576 175.696 176.300 -0.047 0.000 0.941 42 R CA 0.785 56.861 56.100 -0.039 0.000 0.638 42 R CB -1.490 28.791 30.300 -0.031 0.000 1.019 42 R HN 0.385 nan 8.270 nan 0.000 0.462 43 V N -0.437 119.443 119.914 -0.058 0.000 2.258 43 V HA 0.365 4.485 4.120 0.000 0.000 0.258 43 V C 1.127 177.192 176.094 -0.049 0.000 1.121 43 V CA -0.707 61.555 62.300 -0.064 0.000 0.942 43 V CB 1.044 32.808 31.823 -0.099 0.000 1.170 43 V HN 0.100 nan 8.190 nan 0.000 0.487 44 V N 4.365 124.257 119.914 -0.037 0.000 4.037 44 V HA 0.228 4.348 4.120 0.000 0.000 0.263 44 V C 1.091 177.169 176.094 -0.026 0.000 0.880 44 V CA -0.313 61.970 62.300 -0.028 0.000 0.823 44 V CB 0.495 32.304 31.823 -0.023 0.000 1.171 44 V HN 0.574 nan 8.190 nan 0.000 0.378 45 V N 1.109 121.011 119.914 -0.021 0.000 2.686 45 V HA 0.336 4.456 4.120 0.000 0.000 0.295 45 V C -0.189 175.896 176.094 -0.016 0.000 1.057 45 V CA -0.233 62.057 62.300 -0.018 0.000 1.012 45 V CB 1.277 33.091 31.823 -0.015 0.000 1.006 45 V HN 0.973 nan 8.190 nan 0.000 0.477 46 E N 5.265 125.457 120.200 -0.014 0.000 2.642 46 E HA 0.465 4.815 4.350 0.000 0.000 0.284 46 E C -0.463 176.133 176.600 -0.008 0.000 1.039 46 E CA -0.431 55.962 56.400 -0.011 0.000 0.777 46 E CB 1.329 31.021 29.700 -0.013 0.000 1.473 46 E HN 0.820 nan 8.360 nan 0.000 0.388 47 E N 0.202 120.398 120.200 -0.007 0.000 6.021 47 E HA -0.159 4.191 4.350 0.000 0.000 0.249 47 E C 0.550 177.147 176.600 -0.005 0.000 1.413 47 E CA 0.438 56.835 56.400 -0.005 0.000 2.402 47 E CB -1.172 28.526 29.700 -0.003 0.000 1.823 47 E HN 0.572 nan 8.360 nan 0.000 0.496 48 G N 0.241 109.038 108.800 -0.004 0.000 2.916 48 G HA2 0.271 4.231 3.960 0.000 0.000 0.205 48 G HA3 0.271 4.231 3.960 0.000 0.000 0.205 48 G C 0.415 175.312 174.900 -0.004 0.000 1.163 48 G CA 1.078 46.175 45.100 -0.004 0.000 0.821 48 G HN 0.579 nan 8.290 nan 0.000 0.515 49 V N -3.966 115.945 119.914 -0.005 0.000 3.103 49 V HA 0.819 4.939 4.120 0.000 0.000 0.311 49 V C -0.820 175.270 176.094 -0.007 0.000 1.322 49 V CA -1.164 61.133 62.300 -0.005 0.000 1.063 49 V CB 1.958 33.779 31.823 -0.002 0.000 1.090 49 V HN -0.099 nan 8.190 nan 0.000 0.462 50 V N 0.996 120.905 119.914 -0.008 0.000 2.628 50 V HA 0.773 4.893 4.120 0.000 0.000 0.306 50 V C -0.130 175.958 176.094 -0.010 0.000 1.045 50 V CA -0.587 61.706 62.300 -0.012 0.000 0.905 50 V CB 1.598 33.413 31.823 -0.015 0.000 0.997 50 V HN 1.082 nan 8.190 nan 0.000 0.436 51 R N 1.744 122.234 120.500 -0.016 0.000 2.808 51 R HA 0.849 5.189 4.340 0.000 0.000 0.272 51 R C -2.136 174.139 176.300 -0.043 0.000 0.995 51 R CA -0.518 55.573 56.100 -0.015 0.000 0.917 51 R CB 2.636 32.935 30.300 -0.003 0.000 1.217 51 R HN 0.528 nan 8.270 nan 0.000 0.471 52 V N 2.142 122.018 119.914 -0.064 0.000 2.604 52 V HA 0.413 4.533 4.120 0.000 0.000 0.305 52 V C -0.725 175.218 176.094 -0.253 0.000 1.043 52 V CA -0.616 61.577 62.300 -0.180 0.000 0.888 52 V CB 1.934 33.597 31.823 -0.266 0.000 0.995 52 V HN 0.640 nan 8.190 nan 0.000 0.429 53 E N 4.380 124.428 120.200 -0.254 0.000 2.224 53 E HA 0.438 4.788 4.350 0.000 0.000 0.265 53 E C -0.809 175.682 176.600 -0.181 0.000 0.878 53 E CA -0.665 55.646 56.400 -0.149 0.000 0.759 53 E CB 2.053 31.711 29.700 -0.070 0.000 1.164 53 E HN 0.790 nan 8.360 nan 0.000 0.414 54 R N 2.999 123.476 120.500 -0.039 0.000 2.668 54 R HA 0.613 4.953 4.340 0.000 0.000 0.279 54 R C -2.135 174.126 176.300 -0.065 0.000 0.976 54 R CA -1.372 54.710 56.100 -0.030 0.000 0.978 54 R CB 1.514 31.933 30.300 0.197 0.000 1.133 54 R HN 0.105 nan 8.270 nan 0.000 0.484 55 P HA 0.103 nan 4.420 nan 0.000 0.275 55 P C -0.559 176.681 177.300 -0.101 0.000 1.310 55 P CA 0.105 63.114 63.100 -0.152 0.000 0.904 55 P CB 0.770 32.348 31.700 -0.203 0.000 1.381 56 S N -1.300 114.349 115.700 -0.085 0.000 2.903 56 S HA 0.450 4.920 4.470 0.000 0.000 0.314 56 S C -0.547 174.101 174.600 0.081 0.000 1.177 56 S CA -0.597 57.638 58.200 0.058 0.000 0.859 56 S CB 1.064 64.405 63.200 0.235 0.000 1.265 56 S HN -0.210 nan 8.310 nan 0.000 0.584 57 D N 0.580 121.036 120.400 0.092 0.000 2.650 57 D HA 0.236 4.876 4.640 0.000 0.000 0.265 57 D C -0.687 175.659 176.300 0.077 0.000 1.339 57 D CA -0.050 53.993 54.000 0.072 0.000 0.816 57 D CB 0.563 41.384 40.800 0.034 0.000 1.091 57 D HN 0.541 nan 8.370 nan 0.000 0.483 58 E N 0.842 121.114 120.200 0.120 0.000 2.415 58 E HA 0.048 4.398 4.350 0.000 0.000 0.262 58 E C 1.154 177.781 176.600 0.046 0.000 1.038 58 E CA -0.102 56.334 56.400 0.061 0.000 0.921 58 E CB 1.557 31.264 29.700 0.013 0.000 0.950 58 E HN -0.051 nan 8.360 nan 0.000 0.438 59 R N 2.432 122.936 120.500 0.007 0.000 2.112 59 R HA -0.223 4.117 4.340 0.000 0.000 0.242 59 R C 1.930 178.231 176.300 0.002 0.000 1.137 59 R CA 1.991 58.094 56.100 0.004 0.000 0.944 59 R CB -0.019 30.275 30.300 -0.009 0.000 0.857 59 R HN 0.472 nan 8.270 nan 0.000 0.435 60 R N -1.759 118.711 120.500 -0.051 0.000 2.159 60 R HA -0.137 4.203 4.340 0.000 0.000 0.237 60 R C 2.113 178.405 176.300 -0.014 0.000 1.131 60 R CA 1.830 57.886 56.100 -0.073 0.000 0.982 60 R CB -0.381 29.823 30.300 -0.160 0.000 0.868 60 R HN 0.550 nan 8.270 nan 0.000 0.453 61 H N 0.135 119.222 119.070 0.028 0.000 2.329 61 H HA 0.086 4.642 4.556 0.000 0.000 0.306 61 H C 1.885 177.256 175.328 0.070 0.000 1.062 61 H CA 0.591 56.667 56.048 0.046 0.000 1.364 61 H CB 0.266 30.053 29.762 0.042 0.000 1.409 61 H HN 0.005 nan 8.280 nan 0.000 0.519 62 K N 0.476 120.982 120.400 0.176 0.000 2.077 62 K HA -0.208 4.112 4.320 0.000 0.000 0.213 62 K C 2.377 179.034 176.600 0.095 0.000 1.051 62 K CA 1.969 58.309 56.287 0.088 0.000 0.929 62 K CB -0.157 32.363 32.500 0.033 0.000 0.715 62 K HN 0.128 nan 8.250 nan 0.000 0.451 63 S N 1.136 116.886 115.700 0.083 0.000 2.356 63 S HA -0.096 4.374 4.470 0.000 0.000 0.223 63 S C 1.962 176.615 174.600 0.087 0.000 1.032 63 S CA 1.047 59.285 58.200 0.065 0.000 1.005 63 S CB -0.205 63.018 63.200 0.038 0.000 0.867 63 S HN 0.192 nan 8.310 nan 0.000 0.449 64 L N 0.685 121.976 121.223 0.113 0.000 1.994 64 L HA -0.075 4.265 4.340 0.000 0.000 0.208 64 L C 1.398 178.342 176.870 0.123 0.000 1.071 64 L CA 0.815 55.718 54.840 0.106 0.000 0.745 64 L CB -0.792 41.340 42.059 0.121 0.000 0.892 64 L HN 0.381 nan 8.230 nan 0.000 0.431 65 H N 0.392 119.487 119.070 0.042 0.000 3.140 65 H HA 0.029 4.585 4.556 0.000 0.000 0.316 65 H C 0.989 176.327 175.328 0.017 0.000 0.986 65 H CA 1.050 57.110 56.048 0.020 0.000 1.397 65 H CB 0.634 30.407 29.762 0.017 0.000 1.377 65 H HN 0.413 nan 8.280 nan 0.000 0.585 66 G N 4.036 113.035 108.800 0.332 0.000 2.956 66 G HA2 -0.352 3.608 3.960 0.000 0.000 0.210 66 G HA3 -0.352 3.608 3.960 0.000 0.000 0.210 66 G C 1.271 176.227 174.900 0.094 0.000 1.316 66 G CA 0.378 45.591 45.100 0.189 0.000 0.819 66 G HN 0.642 nan 8.290 nan 0.000 0.544 67 L N 1.593 122.861 121.223 0.076 0.000 1.990 67 L HA 0.075 4.415 4.340 0.000 0.000 0.213 67 L C 2.762 179.654 176.870 0.037 0.000 1.072 67 L CA 3.785 58.653 54.840 0.047 0.000 0.755 67 L CB -1.177 40.906 42.059 0.041 0.000 0.889 67 L HN 0.453 nan 8.230 nan 0.000 0.432 68 T N -0.570 114.006 114.554 0.036 0.000 2.674 68 T HA -0.192 4.158 4.350 0.000 0.000 0.265 68 T C 1.918 176.620 174.700 0.003 0.000 1.039 68 T CA 1.554 63.657 62.100 0.005 0.000 1.150 68 T CB -0.251 68.601 68.868 -0.028 0.000 0.864 68 T HN 0.302 nan 8.240 nan 0.000 0.427 69 R N 0.471 120.985 120.500 0.024 0.000 2.206 69 R HA -0.196 4.144 4.340 0.000 0.000 0.240 69 R C 2.638 178.952 176.300 0.022 0.000 1.117 69 R CA 2.525 58.646 56.100 0.035 0.000 0.915 69 R CB -0.863 29.493 30.300 0.094 0.000 0.888 69 R HN 0.392 nan 8.270 nan 0.000 0.432 70 T N 0.935 115.506 114.554 0.029 0.000 2.857 70 T HA -0.076 4.274 4.350 0.000 0.000 0.266 70 T C 1.682 176.387 174.700 0.009 0.000 1.048 70 T CA 0.708 62.819 62.100 0.018 0.000 1.139 70 T CB -0.141 68.739 68.868 0.021 0.000 0.874 70 T HN -0.009 nan 8.240 nan 0.000 0.455 71 L N 1.170 122.398 121.223 0.008 0.000 1.956 71 L HA -0.044 4.296 4.340 0.000 0.000 0.216 71 L C 2.422 179.289 176.870 -0.005 0.000 1.073 71 L CA 1.495 56.336 54.840 0.001 0.000 0.762 71 L CB -1.070 40.990 42.059 0.001 0.000 0.889 71 L HN 0.286 nan 8.230 nan 0.000 0.433 72 I N -0.916 119.649 120.570 -0.007 0.000 2.127 72 I HA -0.368 3.802 4.170 0.000 0.000 0.241 72 I C 2.586 178.696 176.117 -0.011 0.000 1.075 72 I CA 1.380 62.673 61.300 -0.013 0.000 1.334 72 I CB -0.701 37.289 38.000 -0.016 0.000 1.040 72 I HN 0.291 nan 8.210 nan 0.000 0.405 73 A N 1.036 123.853 122.820 -0.006 0.000 1.958 73 A HA -0.260 4.060 4.320 0.000 0.000 0.221 73 A C 2.001 179.579 177.584 -0.010 0.000 1.178 73 A CA 2.267 54.301 52.037 -0.005 0.000 0.642 73 A CB -0.732 18.270 19.000 0.003 0.000 0.816 73 A HN 0.484 nan 8.150 nan 0.000 0.453 74 N N -0.281 118.413 118.700 -0.010 0.000 2.409 74 N HA 0.059 4.799 4.740 0.000 0.000 0.179 74 N C 1.740 177.234 175.510 -0.026 0.000 1.032 74 N CA 1.106 54.148 53.050 -0.015 0.000 0.898 74 N CB -0.375 38.106 38.487 -0.010 0.000 0.971 74 N HN 0.496 nan 8.380 nan 0.000 0.441 75 A N 0.544 123.349 122.820 -0.024 0.000 1.930 75 A HA -0.030 4.290 4.320 0.000 0.000 0.217 75 A C 2.409 179.971 177.584 -0.037 0.000 1.175 75 A CA 0.921 52.940 52.037 -0.031 0.000 0.627 75 A CB -0.563 18.422 19.000 -0.025 0.000 0.815 75 A HN 0.053 nan 8.150 nan 0.000 0.443 76 V N 0.438 120.334 119.914 -0.030 0.000 2.216 76 V HA -0.281 3.839 4.120 0.000 0.000 0.243 76 V C 2.303 178.373 176.094 -0.040 0.000 1.044 76 V CA 2.357 64.638 62.300 -0.031 0.000 0.995 76 V CB -0.763 31.047 31.823 -0.021 0.000 0.633 76 V HN 0.561 nan 8.190 nan 0.000 0.446 77 K N 0.365 120.743 120.400 -0.035 0.000 2.362 77 K HA -0.156 4.164 4.320 0.000 0.000 0.202 77 K C 2.000 178.554 176.600 -0.076 0.000 1.045 77 K CA 1.157 57.419 56.287 -0.043 0.000 0.936 77 K CB -0.613 31.871 32.500 -0.028 0.000 0.747 77 K HN 0.608 nan 8.250 nan 0.000 0.467 78 G N 1.314 110.067 108.800 -0.078 0.000 2.524 78 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 78 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 78 G C 1.534 176.343 174.900 -0.151 0.000 1.239 78 G CA 1.212 46.244 45.100 -0.112 0.000 0.798 78 G HN 0.246 nan 8.290 nan 0.000 0.557 79 V N -1.550 118.300 119.914 -0.107 0.000 2.970 79 V HA 0.150 4.270 4.120 0.000 0.000 0.260 79 V C 1.414 177.451 176.094 -0.095 0.000 1.100 79 V CA 1.357 63.596 62.300 -0.102 0.000 1.122 79 V CB -0.199 31.585 31.823 -0.065 0.000 0.721 79 V HN 0.112 nan 8.190 nan 0.000 0.483 80 S N 1.461 117.111 115.700 -0.085 0.000 3.812 80 S HA 0.321 4.791 4.470 0.000 0.000 0.195 80 S C -0.103 174.453 174.600 -0.073 0.000 1.460 80 S CA -0.313 57.851 58.200 -0.061 0.000 1.052 80 S CB -1.023 62.154 63.200 -0.039 0.000 1.385 80 S HN 0.830 nan 8.310 nan 0.000 0.490 81 E N 0.644 120.775 120.200 -0.115 0.000 2.966 81 E HA -0.152 4.198 4.350 0.000 0.000 0.153 81 E C 0.168 176.705 176.600 -0.105 0.000 1.949 81 E CA 0.396 56.736 56.400 -0.100 0.000 0.672 81 E CB -1.310 28.411 29.700 0.035 0.000 1.072 81 E HN 0.649 nan 8.360 nan 0.000 0.344 82 G N 1.263 109.869 108.800 -0.324 0.000 2.532 82 G HA2 0.411 4.371 3.960 0.000 0.000 0.300 82 G HA3 0.411 4.371 3.960 0.000 0.000 0.300 82 G C -0.629 174.132 174.900 -0.232 0.000 1.911 82 G CA -0.724 44.284 45.100 -0.154 0.000 0.948 82 G HN 0.199 nan 8.290 nan 0.000 0.453 83 Y N 1.864 122.156 120.300 -0.014 0.000 2.680 83 Y HA 0.691 5.241 4.550 0.000 0.000 0.217 83 Y C 1.566 177.456 175.900 -0.018 0.000 1.016 83 Y CA 0.184 58.270 58.100 -0.023 0.000 1.430 83 Y CB -0.398 38.043 38.460 -0.031 0.000 1.168 83 Y HN 0.622 nan 8.280 nan 0.000 0.486 84 S N -0.197 115.632 115.700 0.214 0.000 4.014 84 S HA -0.089 4.381 4.470 0.000 0.000 0.640 84 S C -0.813 173.826 174.600 0.064 0.000 1.561 84 S CA -0.263 58.000 58.200 0.104 0.000 1.726 84 S CB -0.896 62.356 63.200 0.087 0.000 0.326 84 S HN 0.839 nan 8.310 nan 0.000 1.792 85 K N 0.724 121.157 120.400 0.056 0.000 6.703 85 K HA -0.161 4.159 4.320 0.000 0.000 0.800 85 K C -1.096 175.503 176.600 -0.001 0.000 2.378 85 K CA 1.354 57.665 56.287 0.040 0.000 1.724 85 K CB -1.198 31.320 32.500 0.031 0.000 2.267 85 K HN 0.881 nan 8.250 nan 0.000 0.261 86 E N 4.990 125.183 120.200 -0.011 0.000 2.392 86 E HA 0.640 4.990 4.350 0.000 0.000 0.279 86 E C -0.951 175.622 176.600 -0.046 0.000 0.964 86 E CA -1.045 55.343 56.400 -0.020 0.000 0.777 86 E CB 1.686 31.391 29.700 0.009 0.000 1.249 86 E HN 0.409 nan 8.360 nan 0.000 0.449 87 L N 1.321 122.521 121.223 -0.038 0.000 2.409 87 L HA 0.480 4.820 4.340 0.000 0.000 0.262 87 L C -0.011 176.871 176.870 0.021 0.000 0.992 87 L CA -0.994 53.822 54.840 -0.040 0.000 0.817 87 L CB 1.584 43.586 42.059 -0.095 0.000 1.350 87 L HN 0.380 nan 8.230 nan 0.000 0.411 88 L N 1.714 122.979 121.223 0.071 0.000 2.994 88 L HA 0.576 4.916 4.340 0.000 0.000 0.198 88 L C 0.170 177.110 176.870 0.116 0.000 1.530 88 L CA -0.172 54.716 54.840 0.080 0.000 1.565 88 L CB 0.833 42.932 42.059 0.067 0.000 2.470 88 L HN 0.688 nan 8.230 nan 0.000 0.564 89 I N -3.303 117.346 120.570 0.131 0.000 3.651 89 I HA 0.638 4.808 4.170 0.000 0.000 0.305 89 I C -1.436 174.784 176.117 0.172 0.000 1.229 89 I CA -1.028 60.392 61.300 0.200 0.000 1.208 89 I CB 0.666 38.767 38.000 0.167 0.000 1.173 89 I HN 0.336 nan 8.210 nan 0.000 0.403 90 K N -0.502 119.994 120.400 0.159 0.000 4.707 90 K HA 0.493 4.813 4.320 0.000 0.000 0.607 90 K C -0.272 176.221 176.600 -0.179 0.000 1.184 90 K CA 0.396 56.682 56.287 -0.003 0.000 0.964 90 K CB 0.067 32.532 32.500 -0.057 0.000 1.183 90 K HN 1.785 nan 8.250 nan 0.000 0.495 91 G N 0.892 109.535 108.800 -0.261 0.000 2.483 91 G HA2 -0.033 3.927 3.960 0.000 0.000 0.196 91 G HA3 -0.033 3.927 3.960 0.000 0.000 0.196 91 G C -0.047 174.648 174.900 -0.341 0.000 2.335 91 G CA 0.130 44.994 45.100 -0.393 0.000 1.576 91 G HN 0.494 nan 8.290 nan 0.000 0.499 92 I N -0.949 119.338 120.570 -0.470 0.000 4.236 92 I HA 0.534 4.704 4.170 0.000 0.000 0.242 92 I C 2.156 178.210 176.117 -0.105 0.000 0.967 92 I CA -0.195 60.972 61.300 -0.222 0.000 1.546 92 I CB -0.146 37.755 38.000 -0.166 0.000 1.156 92 I HN 0.464 nan 8.210 nan 0.000 0.379 93 G N 0.701 109.512 108.800 0.019 0.000 2.697 93 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 93 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 93 G C 0.351 175.372 174.900 0.202 0.000 1.083 93 G CA 0.742 45.904 45.100 0.104 0.000 0.722 93 G HN 0.324 nan 8.290 nan 0.000 0.604 94 Y N 1.152 121.428 120.300 -0.040 0.000 2.916 94 Y HA 0.159 4.709 4.550 0.000 0.000 0.344 94 Y C 1.304 177.181 175.900 -0.039 0.000 1.282 94 Y CA 0.021 58.091 58.100 -0.050 0.000 1.604 94 Y CB -0.311 38.124 38.460 -0.041 0.000 1.207 94 Y HN 0.539 nan 8.280 nan 0.000 0.561 95 R N 0.930 121.477 120.500 0.077 0.000 2.752 95 R HA 0.940 5.280 4.340 0.000 0.000 0.277 95 R C -1.963 174.326 176.300 -0.019 0.000 1.024 95 R CA -1.119 54.999 56.100 0.030 0.000 0.866 95 R CB 1.031 31.346 30.300 0.024 0.000 1.278 95 R HN 0.497 nan 8.270 nan 0.000 0.473 96 A N 0.584 123.390 122.820 -0.022 0.000 2.380 96 A HA 0.779 5.099 4.320 0.000 0.000 0.315 96 A C -0.602 176.956 177.584 -0.043 0.000 1.101 96 A CA -0.970 51.040 52.037 -0.045 0.000 0.771 96 A CB 1.696 20.673 19.000 -0.039 0.000 1.287 96 A HN 0.690 nan 8.150 nan 0.000 0.436 97 R N 1.144 121.607 120.500 -0.061 0.000 2.583 97 R HA 0.141 4.481 4.340 0.000 0.000 0.329 97 R C -1.194 175.069 176.300 -0.061 0.000 1.166 97 R CA -0.722 55.346 56.100 -0.053 0.000 1.264 97 R CB 0.481 30.750 30.300 -0.051 0.000 1.324 97 R HN 0.659 nan 8.270 nan 0.000 0.684 98 L N 1.836 123.023 121.223 -0.061 0.000 4.236 98 L HA -0.202 4.138 4.340 0.000 0.000 0.510 98 L C -0.551 176.292 176.870 -0.046 0.000 0.886 98 L CA 1.235 56.045 54.840 -0.051 0.000 0.630 98 L CB -0.058 41.993 42.059 -0.013 0.000 0.951 98 L HN 0.047 nan 8.230 nan 0.000 0.983 99 V N 6.168 126.045 119.914 -0.061 0.000 2.276 99 V HA 0.727 4.847 4.120 0.000 0.000 0.268 99 V C 0.806 176.879 176.094 -0.034 0.000 1.032 99 V CA 0.312 62.584 62.300 -0.047 0.000 0.810 99 V CB 0.310 32.098 31.823 -0.058 0.000 1.060 99 V HN 1.275 nan 8.190 nan 0.000 0.446 100 G N 4.616 113.407 108.800 -0.015 0.000 2.584 100 G HA2 -0.243 3.717 3.960 0.000 0.000 0.229 100 G HA3 -0.243 3.717 3.960 0.000 0.000 0.229 100 G C 0.493 175.403 174.900 0.016 0.000 1.320 100 G CA 0.253 45.353 45.100 -0.000 0.000 0.891 100 G HN 0.554 nan 8.290 nan 0.000 0.573 101 R N 0.615 121.136 120.500 0.035 0.000 2.341 101 R HA 0.308 4.648 4.340 0.000 0.000 0.213 101 R C 1.815 178.173 176.300 0.097 0.000 1.082 101 R CA 1.094 57.242 56.100 0.080 0.000 1.017 101 R CB -0.497 29.855 30.300 0.087 0.000 0.860 101 R HN 0.932 nan 8.270 nan 0.000 0.473 102 A N 0.645 123.468 122.820 0.005 0.000 2.280 102 A HA 0.441 4.761 4.320 0.000 0.000 0.268 102 A C -0.453 177.000 177.584 -0.218 0.000 1.111 102 A CA -0.392 51.583 52.037 -0.102 0.000 0.814 102 A CB 0.502 19.446 19.000 -0.094 0.000 1.093 102 A HN 0.220 nan 8.150 nan 0.000 0.498 103 L N -0.609 120.364 121.223 -0.418 0.000 2.422 103 L HA 0.698 5.038 4.340 0.000 0.000 0.264 103 L C -0.602 176.081 176.870 -0.312 0.000 0.984 103 L CA -0.240 54.345 54.840 -0.426 0.000 0.819 103 L CB 2.112 43.692 42.059 -0.798 0.000 1.330 103 L HN 0.816 nan 8.230 nan 0.000 0.410 104 E N 4.928 125.002 120.200 -0.210 0.000 2.244 104 E HA 0.413 4.763 4.350 0.000 0.000 0.260 104 E C -1.830 174.684 176.600 -0.143 0.000 0.884 104 E CA -0.787 55.513 56.400 -0.167 0.000 0.777 104 E CB 1.225 30.845 29.700 -0.133 0.000 1.197 104 E HN 0.610 nan 8.360 nan 0.000 0.416 105 L N 3.420 124.555 121.223 -0.148 0.000 2.307 105 L HA 0.414 4.754 4.340 0.000 0.000 0.282 105 L C 0.596 177.368 176.870 -0.163 0.000 1.051 105 L CA -0.688 54.063 54.840 -0.149 0.000 0.804 105 L CB 0.540 42.497 42.059 -0.169 0.000 1.197 105 L HN 0.653 nan 8.230 nan 0.000 0.431 106 T N -0.612 113.844 114.554 -0.163 0.000 2.788 106 T HA 0.514 4.864 4.350 0.000 0.000 0.296 106 T C 0.356 174.850 174.700 -0.344 0.000 1.009 106 T CA -0.578 61.412 62.100 -0.183 0.000 0.949 106 T CB 0.926 69.743 68.868 -0.085 0.000 0.946 106 T HN 0.471 nan 8.240 nan 0.000 0.453 107 V N 0.331 119.878 119.914 -0.611 0.000 2.988 107 V HA 0.709 4.829 4.120 0.000 0.000 0.356 107 V C 1.221 176.667 176.094 -1.079 0.000 1.380 107 V CA -0.230 61.322 62.300 -1.248 0.000 1.184 107 V CB -0.547 30.575 31.823 -1.168 0.000 1.204 107 V HN 1.438 nan 8.190 nan 0.000 0.530 108 G N 0.283 108.819 108.800 -0.441 0.000 2.165 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 108 G C -0.475 174.415 174.900 -0.017 0.000 1.035 108 G CA 0.076 45.133 45.100 -0.072 0.000 0.744 108 G HN 0.420 nan 8.290 nan 0.000 0.501 109 F N 0.221 120.169 119.950 -0.004 0.000 2.411 109 F HA 0.619 5.146 4.527 0.000 0.000 0.324 109 F C 1.782 177.610 175.800 0.046 0.000 1.086 109 F CA -0.812 57.200 58.000 0.019 0.000 1.028 109 F CB 1.113 40.120 39.000 0.013 0.000 1.284 109 F HN -0.008 nan 8.300 nan 0.000 0.501 110 S N -1.347 114.507 115.700 0.256 0.000 2.507 110 S HA -0.086 4.384 4.470 0.000 0.000 0.235 110 S C 0.181 174.922 174.600 0.235 0.000 0.988 110 S CA 0.850 59.149 58.200 0.165 0.000 0.944 110 S CB -0.595 62.652 63.200 0.078 0.000 0.762 110 S HN 0.478 nan 8.310 nan 0.000 0.526 111 H N 1.292 120.438 119.070 0.126 0.000 2.670 111 H HA 0.532 5.088 4.556 0.000 0.000 0.361 111 H C -2.779 172.612 175.328 0.106 0.000 1.169 111 H CA -2.118 53.984 56.048 0.090 0.000 1.198 111 H CB 1.399 31.197 29.762 0.061 0.000 1.700 111 H HN -0.063 nan 8.280 nan 0.000 0.542 112 P HA 0.165 nan 4.420 nan 0.000 0.292 112 P C -0.940 176.286 177.300 -0.123 0.000 1.283 112 P CA -0.574 62.459 63.100 -0.112 0.000 0.835 112 P CB 1.605 33.209 31.700 -0.160 0.000 1.017 113 V N 3.966 123.844 119.914 -0.059 0.000 2.353 113 V HA 0.073 4.193 4.120 0.000 0.000 0.264 113 V C 0.617 176.653 176.094 -0.096 0.000 1.049 113 V CA -0.539 61.739 62.300 -0.036 0.000 0.896 113 V CB 1.061 32.895 31.823 0.018 0.000 1.025 113 V HN 0.274 nan 8.190 nan 0.000 0.475 114 V N 6.722 126.574 119.914 -0.103 0.000 2.405 114 V HA 0.173 4.293 4.120 0.000 0.000 0.264 114 V C 0.240 176.266 176.094 -0.114 0.000 1.048 114 V CA -0.132 62.095 62.300 -0.121 0.000 0.966 114 V CB 1.324 33.084 31.823 -0.104 0.000 1.015 114 V HN 0.609 nan 8.190 nan 0.000 0.477 115 V N 5.406 125.212 119.914 -0.180 0.000 2.370 115 V HA 0.271 4.391 4.120 0.000 0.000 0.279 115 V C 0.496 176.480 176.094 -0.182 0.000 1.029 115 V CA -0.614 61.582 62.300 -0.172 0.000 0.870 115 V CB 1.402 33.095 31.823 -0.217 0.000 0.984 115 V HN 0.959 nan 8.190 nan 0.000 0.451 116 E N 7.371 127.547 120.200 -0.040 0.000 2.436 116 E HA 0.121 4.471 4.350 0.000 0.000 0.262 116 E C -2.348 174.367 176.600 0.192 0.000 1.063 116 E CA -1.136 55.285 56.400 0.034 0.000 0.944 116 E CB 0.985 30.715 29.700 0.050 0.000 0.950 116 E HN 0.461 nan 8.360 nan 0.000 0.444 117 P HA 0.324 nan 4.420 nan 0.000 0.301 117 P C -2.644 174.759 177.300 0.172 0.000 1.385 117 P CA -1.857 61.492 63.100 0.415 0.000 0.902 117 P CB 1.226 33.169 31.700 0.404 0.000 0.965 118 P HA 0.185 nan 4.420 nan 0.000 0.274 118 P C 0.040 177.354 177.300 0.022 0.000 1.231 118 P CA -0.217 62.913 63.100 0.051 0.000 0.790 118 P CB 0.972 32.692 31.700 0.033 0.000 0.951 119 E N 0.659 120.871 120.200 0.020 0.000 2.585 119 E HA 0.169 4.519 4.350 0.000 0.000 0.252 119 E C 1.046 177.646 176.600 -0.001 0.000 0.981 119 E CA 1.106 57.513 56.400 0.012 0.000 0.943 119 E CB -0.725 28.982 29.700 0.011 0.000 0.923 119 E HN 0.788 nan 8.360 nan 0.000 0.486 120 G N 3.984 112.782 108.800 -0.003 0.000 2.157 120 G HA2 -0.237 3.723 3.960 0.000 0.000 0.239 120 G HA3 -0.237 3.723 3.960 0.000 0.000 0.239 120 G C 0.031 174.918 174.900 -0.023 0.000 0.982 120 G CA 0.093 45.188 45.100 -0.010 0.000 0.650 120 G HN 0.520 nan 8.290 nan 0.000 0.527 121 I N 1.169 121.713 120.570 -0.043 0.000 2.533 121 I HA 0.504 4.674 4.170 0.000 0.000 0.290 121 I C -0.355 175.672 176.117 -0.149 0.000 1.056 121 I CA -0.785 60.451 61.300 -0.106 0.000 1.057 121 I CB 2.501 40.403 38.000 -0.163 0.000 1.240 121 I HN 0.041 nan 8.210 nan 0.000 0.423 122 T N 4.509 118.965 114.554 -0.163 0.000 2.824 122 T HA 0.532 4.882 4.350 0.000 0.000 0.282 122 T C -0.609 173.973 174.700 -0.197 0.000 0.993 122 T CA -0.495 61.535 62.100 -0.116 0.000 0.967 122 T CB 1.146 70.001 68.868 -0.021 0.000 0.960 122 T HN 0.113 nan 8.240 nan 0.000 0.441 123 F N 2.467 122.412 119.950 -0.009 0.000 2.411 123 F HA 0.318 4.845 4.527 0.000 0.000 0.355 123 F C 1.042 176.823 175.800 -0.030 0.000 1.117 123 F CA -0.502 57.486 58.000 -0.020 0.000 1.139 123 F CB 0.917 39.905 39.000 -0.019 0.000 1.120 123 F HN 0.378 nan 8.300 nan 0.000 0.493 124 E N 3.995 124.278 120.200 0.138 0.000 2.145 124 E HA 0.343 4.693 4.350 0.000 0.000 0.270 124 E C -1.060 175.576 176.600 0.059 0.000 0.906 124 E CA -0.520 55.913 56.400 0.055 0.000 0.761 124 E CB 2.498 32.187 29.700 -0.018 0.000 1.116 124 E HN 0.243 nan 8.360 nan 0.000 0.408 125 V N 5.422 125.359 119.914 0.038 0.000 2.266 125 V HA 0.157 4.277 4.120 0.000 0.000 0.271 125 V C -1.304 174.792 176.094 0.004 0.000 1.032 125 V CA -1.163 61.149 62.300 0.020 0.000 0.806 125 V CB 0.700 32.528 31.823 0.009 0.000 1.052 125 V HN 0.540 nan 8.190 nan 0.000 0.449 126 P HA 0.049 nan 4.420 nan 0.000 0.206 126 P C 0.369 177.667 177.300 -0.004 0.000 1.085 126 P CA 0.533 63.629 63.100 -0.006 0.000 0.746 126 P CB 0.324 32.019 31.700 -0.009 0.000 0.586 127 E N 0.088 120.285 120.200 -0.004 0.000 2.409 127 E HA 0.035 4.385 4.350 0.000 0.000 0.257 127 E C -1.587 175.013 176.600 -0.001 0.000 1.150 127 E CA -1.329 55.070 56.400 -0.003 0.000 0.942 127 E CB -0.480 29.218 29.700 -0.003 0.000 0.979 127 E HN 0.332 nan 8.360 nan 0.000 0.447 128 P HA 0.033 nan 4.420 nan 0.000 0.261 128 P C 0.467 177.772 177.300 0.009 0.000 1.268 128 P CA 0.642 63.742 63.100 0.001 0.000 0.833 128 P CB 0.193 31.892 31.700 -0.001 0.000 1.231 129 T N -4.131 110.429 114.554 0.011 0.000 3.085 129 T HA 0.282 4.632 4.350 0.000 0.000 0.264 129 T C 0.622 175.333 174.700 0.019 0.000 1.019 129 T CA -0.366 61.746 62.100 0.020 0.000 0.910 129 T CB 0.469 69.346 68.868 0.013 0.000 1.059 129 T HN -0.024 nan 8.240 nan 0.000 0.542 130 R N 0.429 120.937 120.500 0.012 0.000 2.673 130 R HA 0.723 5.063 4.340 0.000 0.000 0.281 130 R C -2.174 174.134 176.300 0.012 0.000 0.991 130 R CA -0.558 55.549 56.100 0.012 0.000 0.896 130 R CB 2.365 32.669 30.300 0.006 0.000 1.201 130 R HN 0.119 nan 8.270 nan 0.000 0.457 131 V N 3.721 123.644 119.914 0.015 0.000 2.971 131 V HA 0.617 4.737 4.120 0.000 0.000 0.309 131 V C -1.242 174.864 176.094 0.020 0.000 1.130 131 V CA -0.868 61.448 62.300 0.027 0.000 0.964 131 V CB 2.360 34.206 31.823 0.039 0.000 1.029 131 V HN 0.897 nan 8.190 nan 0.000 0.427 132 R N 2.109 122.626 120.500 0.027 0.000 2.548 132 R HA 0.821 5.161 4.340 0.000 0.000 0.280 132 R C -2.256 174.034 176.300 -0.017 0.000 1.061 132 R CA -0.683 55.416 56.100 -0.001 0.000 0.915 132 R CB 1.923 32.214 30.300 -0.015 0.000 1.210 132 R HN 0.339 nan 8.270 nan 0.000 0.442 133 V N 2.471 122.352 119.914 -0.054 0.000 2.427 133 V HA 0.454 4.574 4.120 0.000 0.000 0.286 133 V C -0.265 175.770 176.094 -0.099 0.000 1.034 133 V CA -0.440 61.769 62.300 -0.152 0.000 0.893 133 V CB 1.729 33.420 31.823 -0.220 0.000 0.982 133 V HN 0.940 nan 8.190 nan 0.000 0.452 134 S N 3.007 118.644 115.700 -0.106 0.000 2.502 134 S HA 0.966 5.436 4.470 0.000 0.000 0.304 134 S C 0.018 174.694 174.600 0.126 0.000 1.097 134 S CA -0.367 57.863 58.200 0.050 0.000 1.045 134 S CB 1.981 65.124 63.200 -0.095 0.000 1.019 134 S HN 1.234 nan 8.310 nan 0.000 0.481 135 G N 0.527 109.464 108.800 0.228 0.000 2.489 135 G HA2 0.486 4.446 3.960 0.000 0.000 0.305 135 G HA3 0.486 4.446 3.960 0.000 0.000 0.305 135 G C -0.587 174.270 174.900 -0.071 0.000 1.311 135 G CA -0.909 44.237 45.100 0.077 0.000 0.813 135 G HN 0.662 nan 8.290 nan 0.000 0.480 136 I N -0.049 120.460 120.570 -0.103 0.000 3.904 136 I HA 0.284 4.454 4.170 0.000 0.000 0.333 136 I C 0.654 176.716 176.117 -0.092 0.000 1.361 136 I CA -0.035 61.174 61.300 -0.151 0.000 1.116 136 I CB 0.346 38.270 38.000 -0.127 0.000 1.028 136 I HN 0.305 nan 8.210 nan 0.000 0.398 137 D N 0.957 121.322 120.400 -0.060 0.000 2.949 137 D HA 0.210 4.850 4.640 0.000 0.000 0.247 137 D C 1.194 177.480 176.300 -0.023 0.000 1.552 137 D CA 0.355 54.332 54.000 -0.038 0.000 1.231 137 D CB 1.072 41.856 40.800 -0.028 0.000 0.990 137 D HN 0.057 nan 8.370 nan 0.000 0.270 138 K N -1.338 119.055 120.400 -0.011 0.000 8.224 138 K HA -0.229 4.091 4.320 0.000 0.000 0.283 138 K C 1.488 178.093 176.600 0.008 0.000 1.434 138 K CA 0.898 57.187 56.287 0.004 0.000 1.219 138 K CB -1.260 31.242 32.500 0.004 0.000 0.441 138 K HN 0.027 nan 8.250 nan 0.000 0.584 139 Q N 1.839 121.642 119.800 0.005 0.000 2.207 139 Q HA -0.207 4.133 4.340 0.000 0.000 0.215 139 Q C 1.447 177.450 176.000 0.005 0.000 1.006 139 Q CA 2.797 58.604 55.803 0.006 0.000 0.903 139 Q CB -0.069 28.671 28.738 0.002 0.000 0.947 139 Q HN 0.414 nan 8.270 nan 0.000 0.414 140 K N -1.482 118.916 120.400 -0.004 0.000 2.121 140 K HA 0.076 4.396 4.320 0.000 0.000 0.203 140 K C 2.057 178.646 176.600 -0.018 0.000 1.041 140 K CA 0.787 57.067 56.287 -0.011 0.000 0.969 140 K CB -0.013 32.474 32.500 -0.021 0.000 0.799 140 K HN 0.068 nan 8.250 nan 0.000 0.456 141 V N 0.863 120.766 119.914 -0.018 0.000 2.229 141 V HA -0.182 3.938 4.120 0.000 0.000 0.243 141 V C 2.294 178.388 176.094 -0.000 0.000 1.042 141 V CA 2.360 64.647 62.300 -0.023 0.000 1.000 141 V CB -0.836 30.983 31.823 -0.008 0.000 0.637 141 V HN 0.569 nan 8.190 nan 0.000 0.446 142 G N -1.238 107.577 108.800 0.026 0.000 2.503 142 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 142 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 142 G C 1.524 176.460 174.900 0.060 0.000 1.131 142 G CA 1.070 46.206 45.100 0.060 0.000 0.756 142 G HN 0.431 nan 8.290 nan 0.000 0.572 143 Q N 0.229 120.051 119.800 0.036 0.000 1.975 143 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 143 Q C 3.037 179.057 176.000 0.034 0.000 0.990 143 Q CA 1.445 57.270 55.803 0.036 0.000 0.845 143 Q CB -1.038 27.714 28.738 0.023 0.000 0.913 143 Q HN 0.322 nan 8.270 nan 0.000 0.420 144 V N 1.359 121.280 119.914 0.012 0.000 2.546 144 V HA -0.315 3.805 4.120 0.000 0.000 0.254 144 V C 2.345 178.451 176.094 0.021 0.000 1.076 144 V CA 1.651 63.961 62.300 0.017 0.000 1.087 144 V CB -1.229 30.567 31.823 -0.046 0.000 0.674 144 V HN 0.392 nan 8.190 nan 0.000 0.470 145 A N 0.292 123.102 122.820 -0.015 0.000 1.835 145 A HA -0.160 4.160 4.320 0.000 0.000 0.215 145 A C 2.519 180.067 177.584 -0.061 0.000 1.199 145 A CA 2.321 54.303 52.037 -0.091 0.000 0.615 145 A CB -1.171 17.724 19.000 -0.174 0.000 0.838 145 A HN 0.589 nan 8.150 nan 0.000 0.444 146 A N 0.139 122.981 122.820 0.036 0.000 1.896 146 A HA -0.335 3.985 4.320 0.000 0.000 0.220 146 A C 1.913 179.528 177.584 0.051 0.000 1.206 146 A CA 2.211 54.303 52.037 0.092 0.000 0.647 146 A CB -1.341 17.732 19.000 0.121 0.000 0.828 146 A HN 0.762 nan 8.150 nan 0.000 0.455 147 N N -0.396 118.333 118.700 0.049 0.000 2.027 147 N HA -0.211 4.529 4.740 0.000 0.000 0.200 147 N C 1.666 177.201 175.510 0.041 0.000 1.042 147 N CA 1.707 54.787 53.050 0.051 0.000 0.871 147 N CB -0.371 38.156 38.487 0.066 0.000 1.063 147 N HN 0.405 nan 8.380 nan 0.000 0.438 148 I N 1.426 122.022 120.570 0.043 0.000 2.127 148 I HA -0.260 3.910 4.170 0.000 0.000 0.241 148 I C 2.546 178.652 176.117 -0.019 0.000 1.075 148 I CA 1.427 62.740 61.300 0.023 0.000 1.334 148 I CB -1.310 36.718 38.000 0.047 0.000 1.040 148 I HN 0.297 nan 8.210 nan 0.000 0.405 149 R N 2.064 122.535 120.500 -0.048 0.000 2.152 149 R HA -0.064 4.276 4.340 0.000 0.000 0.232 149 R C 2.190 178.484 176.300 -0.009 0.000 1.117 149 R CA 1.554 57.624 56.100 -0.050 0.000 0.981 149 R CB -0.635 29.623 30.300 -0.069 0.000 0.870 149 R HN 0.246 nan 8.270 nan 0.000 0.451 150 A N 2.058 124.889 122.820 0.018 0.000 1.908 150 A HA -0.117 4.203 4.320 0.000 0.000 0.218 150 A C 2.023 179.629 177.584 0.037 0.000 1.181 150 A CA 1.570 53.626 52.037 0.031 0.000 0.627 150 A CB -0.478 18.546 19.000 0.040 0.000 0.818 150 A HN 0.337 nan 8.150 nan 0.000 0.445 151 I N -0.955 119.634 120.570 0.032 0.000 2.132 151 I HA -0.244 3.926 4.170 0.000 0.000 0.238 151 I C 1.715 177.869 176.117 0.062 0.000 1.012 151 I CA 1.762 63.100 61.300 0.063 0.000 1.288 151 I CB -1.567 36.426 38.000 -0.011 0.000 0.997 151 I HN 0.272 nan 8.210 nan 0.000 0.402 152 R N 0.475 120.944 120.500 -0.052 0.000 3.024 152 R HA 0.387 4.727 4.340 0.000 0.000 0.224 152 R C 0.699 176.974 176.300 -0.042 0.000 1.490 152 R CA -0.429 55.635 56.100 -0.061 0.000 1.057 152 R CB 0.784 30.982 30.300 -0.170 0.000 1.723 152 R HN 0.243 nan 8.270 nan 0.000 0.520 153 K N -1.329 119.037 120.400 -0.056 0.000 2.089 153 K HA 0.569 4.889 4.320 0.000 0.000 0.312 153 K C -2.247 174.218 176.600 -0.224 0.000 0.959 153 K CA -0.333 55.902 56.287 -0.087 0.000 0.693 153 K CB 0.062 32.555 32.500 -0.012 0.000 3.498 153 K HN 0.480 nan 8.250 nan 0.000 1.230 154 P HA 0.157 nan 4.420 nan 0.000 0.535 154 P C 0.278 177.647 177.300 0.114 0.000 0.545 154 P CA 0.895 63.937 63.100 -0.097 0.000 2.507 154 P CB -0.181 31.400 31.700 -0.198 0.000 1.141 155 S N 0.377 116.179 115.700 0.170 0.000 2.991 155 S HA -0.015 4.455 4.470 0.000 0.000 0.256 155 S C 0.854 175.597 174.600 0.238 0.000 1.021 155 S CA 0.406 58.784 58.200 0.298 0.000 1.084 155 S CB -2.174 61.160 63.200 0.225 0.000 0.839 155 S HN 0.468 nan 8.310 nan 0.000 0.544 156 A N 1.868 124.816 122.820 0.213 0.000 3.152 156 A HA 0.105 4.425 4.320 0.000 0.000 0.280 156 A C 0.486 178.215 177.584 0.242 0.000 2.009 156 A CA -0.292 51.849 52.037 0.175 0.000 1.494 156 A CB -1.189 17.901 19.000 0.150 0.000 0.941 156 A HN 0.626 nan 8.150 nan 0.000 0.601 157 Y N 1.158 121.508 120.300 0.083 0.000 2.913 157 Y HA -0.282 4.268 4.550 0.000 0.000 0.225 157 Y C 0.792 176.780 175.900 0.146 0.000 1.026 157 Y CA 1.852 59.974 58.100 0.037 0.000 0.925 157 Y CB -2.281 36.174 38.460 -0.008 0.000 1.057 157 Y HN 0.889 nan 8.280 nan 0.000 0.519 158 H N -2.239 116.972 119.070 0.234 0.000 3.353 158 H HA -0.140 4.416 4.556 0.000 0.000 0.234 158 H C 0.898 176.320 175.328 0.157 0.000 1.018 158 H CA -0.202 55.962 56.048 0.193 0.000 1.676 158 H CB -0.269 29.570 29.762 0.129 0.000 1.673 158 H HN 0.183 nan 8.280 nan 0.000 0.363 159 E N -1.055 119.271 120.200 0.209 0.000 4.646 159 E HA -0.163 4.187 4.350 0.000 0.000 0.164 159 E C -0.491 176.195 176.600 0.143 0.000 0.971 159 E CA 1.995 58.439 56.400 0.074 0.000 2.508 159 E CB -0.555 29.162 29.700 0.029 0.000 1.645 159 E HN 0.415 nan 8.360 nan 0.000 0.567 160 K N 0.991 121.496 120.400 0.176 0.000 2.295 160 K HA 0.502 4.822 4.320 0.000 0.000 0.270 160 K C 0.642 177.463 176.600 0.369 0.000 1.011 160 K CA 0.846 57.255 56.287 0.203 0.000 0.953 160 K CB 0.973 33.573 32.500 0.166 0.000 0.956 160 K HN 0.471 nan 8.250 nan 0.000 0.477 161 G N 1.073 110.140 108.800 0.445 0.000 2.381 161 G HA2 -0.039 3.921 3.960 0.000 0.000 0.672 161 G HA3 -0.039 3.921 3.960 0.000 0.000 0.672 161 G C -0.867 174.165 174.900 0.219 0.000 1.324 161 G CA -0.887 44.333 45.100 0.200 0.000 0.975 161 G HN 0.621 nan 8.290 nan 0.000 0.593 162 I N -0.945 119.620 120.570 -0.009 0.000 2.371 162 I HA 0.647 4.817 4.170 0.000 0.000 0.282 162 I C -0.440 175.684 176.117 0.011 0.000 1.031 162 I CA -1.021 60.322 61.300 0.073 0.000 1.180 162 I CB 0.344 38.344 38.000 0.001 0.000 1.336 162 I HN 0.388 nan 8.210 nan 0.000 0.467 163 Y N 4.427 124.756 120.300 0.048 0.000 2.344 163 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 163 Y C 0.627 176.588 175.900 0.102 0.000 1.330 163 Y CA -0.297 57.867 58.100 0.107 0.000 1.479 163 Y CB 0.101 38.605 38.460 0.074 0.000 1.428 163 Y HN 0.396 nan 8.280 nan 0.000 0.544 164 Y N -0.855 119.555 120.300 0.184 0.000 2.226 164 Y HA 0.328 4.878 4.550 0.000 0.000 0.281 164 Y C 1.640 177.592 175.900 0.086 0.000 1.107 164 Y CA 1.595 59.756 58.100 0.102 0.000 1.109 164 Y CB -0.227 38.277 38.460 0.073 0.000 1.047 164 Y HN 0.601 nan 8.280 nan 0.000 0.494 165 A N -1.697 121.292 122.820 0.281 0.000 2.382 165 A HA 0.245 4.565 4.320 0.000 0.000 0.200 165 A C 1.129 178.788 177.584 0.125 0.000 2.697 165 A CA 0.243 52.372 52.037 0.154 0.000 1.451 165 A CB -1.401 17.684 19.000 0.142 0.000 0.806 165 A HN 0.382 nan 8.150 nan 0.000 0.468 166 G N 0.221 109.113 108.800 0.154 0.000 2.651 166 G HA2 0.499 4.459 3.960 0.000 0.000 0.260 166 G HA3 0.499 4.459 3.960 0.000 0.000 0.260 166 G C -0.324 174.642 174.900 0.109 0.000 1.216 166 G CA 0.046 45.199 45.100 0.088 0.000 0.913 166 G HN 0.431 nan 8.290 nan 0.000 0.535 167 E N 0.101 120.348 120.200 0.078 0.000 2.293 167 E HA 0.384 4.734 4.350 0.000 0.000 0.270 167 E C -2.392 174.262 176.600 0.089 0.000 0.879 167 E CA -1.481 54.958 56.400 0.065 0.000 0.756 167 E CB 2.345 32.065 29.700 0.033 0.000 1.208 167 E HN 0.413 nan 8.360 nan 0.000 0.428 168 P HA 0.185 nan 4.420 nan 0.000 0.290 168 P C -1.006 176.496 177.300 0.337 0.000 1.276 168 P CA -0.540 62.596 63.100 0.060 0.000 0.808 168 P CB 1.286 32.748 31.700 -0.397 0.000 0.966 169 V N 5.685 125.880 119.914 0.468 0.000 2.364 169 V HA 0.152 4.272 4.120 0.000 0.000 0.272 169 V C 1.599 177.755 176.094 0.104 0.000 1.036 169 V CA -0.652 61.852 62.300 0.340 0.000 0.880 169 V CB 0.470 32.397 31.823 0.173 0.000 0.991 169 V HN 0.737 nan 8.190 nan 0.000 0.460 170 R N 4.767 125.140 120.500 -0.211 0.000 3.006 170 R HA -0.222 4.118 4.340 0.000 0.000 0.613 170 R C 0.362 176.352 176.300 -0.517 0.000 0.555 170 R CA 2.646 58.381 56.100 -0.609 0.000 1.165 170 R CB -1.731 28.402 30.300 -0.279 0.000 0.609 170 R HN 1.679 nan 8.270 nan 0.000 0.427 171 L N 0.000 121.377 121.223 0.256 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502