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_J 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 0.000 177.584 177.584 0.000 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 15 A CB 0.000 19.000 19.000 0.000 0.000 0.831 16 S N -1.025 114.674 115.700 -0.002 0.000 2.481 16 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 16 S C 1.493 176.093 174.600 0.001 0.000 0.996 16 S CA 1.253 59.453 58.200 0.001 0.000 0.942 16 S CB -0.168 63.031 63.200 -0.001 0.000 0.768 16 S HN 1.267 nan 8.310 nan 0.000 0.520 17 G N 1.589 110.387 108.800 -0.003 0.000 3.284 17 G HA2 0.394 4.354 3.960 -0.000 0.000 0.236 17 G HA3 0.394 4.354 3.960 -0.000 0.000 0.236 17 G C 0.255 175.154 174.900 -0.001 0.000 1.158 17 G CA 0.200 45.297 45.100 -0.005 0.000 0.774 17 G HN 0.634 nan 8.290 nan 0.000 0.545 18 V N -2.105 117.813 119.914 0.008 0.000 2.532 18 V HA 0.751 4.870 4.120 -0.000 0.000 0.295 18 V C -0.429 175.687 176.094 0.036 0.000 1.041 18 V CA -1.682 60.629 62.300 0.018 0.000 0.926 18 V CB 1.630 33.464 31.823 0.018 0.000 0.992 18 V HN 0.017 nan 8.190 nan 0.000 0.457 19 R N 3.851 124.382 120.500 0.052 0.000 2.196 19 R HA 0.675 5.015 4.340 -0.000 0.000 0.340 19 R C -0.724 175.696 176.300 0.199 0.000 1.043 19 R CA -0.251 55.913 56.100 0.105 0.000 0.883 19 R CB 0.925 31.242 30.300 0.028 0.000 1.078 19 R HN 0.848 nan 8.270 nan 0.000 0.462 20 L N 2.245 123.583 121.223 0.193 0.000 2.346 20 L HA 0.826 5.166 4.340 -0.000 0.000 0.276 20 L C -1.088 175.756 176.870 -0.043 0.000 1.006 20 L CA -0.440 54.448 54.840 0.081 0.000 0.817 20 L CB 1.957 44.035 42.059 0.032 0.000 1.272 20 L HN 0.692 nan 8.230 nan 0.000 0.421 21 A N 5.884 128.552 122.820 -0.254 0.000 2.371 21 A HA 0.828 5.148 4.320 -0.000 0.000 0.311 21 A C -1.102 176.366 177.584 -0.192 0.000 1.068 21 A CA -0.476 51.320 52.037 -0.402 0.000 0.744 21 A CB 0.932 19.384 19.000 -0.912 0.000 1.239 21 A HN 0.662 nan 8.150 nan 0.000 0.435 22 I N 2.061 122.554 120.570 -0.129 0.000 2.406 22 I HA 0.481 4.650 4.170 -0.000 0.000 0.290 22 I C -0.630 175.452 176.117 -0.058 0.000 0.999 22 I CA -0.945 60.312 61.300 -0.071 0.000 1.124 22 I CB 1.917 39.893 38.000 -0.040 0.000 1.289 22 I HN 0.381 nan 8.210 nan 0.000 0.441 23 V N 6.482 126.371 119.914 -0.042 0.000 2.407 23 V HA 0.858 4.978 4.120 -0.000 0.000 0.291 23 V C -0.489 175.603 176.094 -0.005 0.000 1.018 23 V CA -0.093 62.193 62.300 -0.023 0.000 0.842 23 V CB 1.385 33.194 31.823 -0.024 0.000 0.996 23 V HN 0.817 nan 8.190 nan 0.000 0.426 24 A N 4.825 127.650 122.820 0.007 0.000 2.343 24 A HA 0.792 5.112 4.320 -0.000 0.000 0.308 24 A C -0.051 177.557 177.584 0.039 0.000 1.092 24 A CA -0.265 51.785 52.037 0.023 0.000 0.751 24 A CB 1.870 20.883 19.000 0.022 0.000 1.203 24 A HN 1.085 nan 8.150 nan 0.000 0.452 25 S N 0.809 116.543 115.700 0.057 0.000 2.617 25 S HA 0.403 4.873 4.470 -0.000 0.000 0.259 25 S C 0.993 175.656 174.600 0.105 0.000 1.301 25 S CA 0.349 58.601 58.200 0.088 0.000 0.984 25 S CB 0.699 63.964 63.200 0.108 0.000 0.954 25 S HN 0.766 nan 8.310 nan 0.000 0.572 26 S N 0.468 116.247 115.700 0.132 0.000 2.632 26 S HA 0.180 4.650 4.470 -0.000 0.000 0.237 26 S C -0.264 174.404 174.600 0.113 0.000 1.037 26 S CA -0.582 57.677 58.200 0.098 0.000 1.009 26 S CB 0.034 63.261 63.200 0.045 0.000 0.974 26 S HN 0.771 nan 8.310 nan 0.000 0.544 27 W N 5.125 126.423 121.300 -0.004 0.000 2.397 27 W HA 0.063 4.723 4.660 -0.000 0.000 0.327 27 W C -0.264 176.245 176.519 -0.017 0.000 1.421 27 W CA 1.203 58.503 57.345 -0.074 0.000 1.288 27 W CB -0.319 29.107 29.460 -0.056 0.000 1.312 27 W HN 0.449 nan 8.180 nan 0.000 0.559 28 H N 2.739 121.876 119.070 0.112 0.000 3.194 28 H HA -0.145 4.411 4.556 -0.000 0.000 0.347 28 H C 1.142 176.507 175.328 0.060 0.000 1.106 28 H CA 0.778 56.888 56.048 0.103 0.000 1.110 28 H CB -1.479 28.395 29.762 0.187 0.000 1.586 28 H HN 0.692 nan 8.280 nan 0.000 0.391 29 G N 2.364 111.210 108.800 0.077 0.000 2.453 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 29 G C 1.643 176.578 174.900 0.059 0.000 1.201 29 G CA 0.963 46.091 45.100 0.045 0.000 0.784 29 G HN 0.447 nan 8.290 nan 0.000 0.545 30 K N -0.176 120.258 120.400 0.057 0.000 2.032 30 K HA -0.070 4.249 4.320 -0.000 0.000 0.209 30 K C 2.499 179.129 176.600 0.051 0.000 1.048 30 K CA 1.343 57.657 56.287 0.045 0.000 0.927 30 K CB -0.280 32.244 32.500 0.039 0.000 0.712 30 K HN 0.369 nan 8.250 nan 0.000 0.441 31 I N 0.385 120.997 120.570 0.070 0.000 2.315 31 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 31 I C 2.346 178.500 176.117 0.062 0.000 1.117 31 I CA 0.866 62.202 61.300 0.060 0.000 1.404 31 I CB -0.317 37.719 38.000 0.060 0.000 1.071 31 I HN 0.197 nan 8.210 nan 0.000 0.419 32 C N 0.637 119.986 119.300 0.082 0.000 2.435 32 C HA -0.114 4.346 4.460 -0.000 0.000 0.279 32 C C 2.360 177.378 174.990 0.047 0.000 1.321 32 C CA 0.612 59.673 59.018 0.072 0.000 1.752 32 C CB -1.013 26.782 27.740 0.092 0.000 1.959 32 C HN 0.499 nan 8.230 nan 0.000 0.500 33 D N 1.226 121.651 120.400 0.041 0.000 2.178 33 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 33 D C 2.231 178.546 176.300 0.023 0.000 0.974 33 D CA 1.437 55.454 54.000 0.028 0.000 0.841 33 D CB -0.396 40.418 40.800 0.023 0.000 0.953 33 D HN 0.493 nan 8.370 nan 0.000 0.478 34 A N 0.326 123.162 122.820 0.026 0.000 1.930 34 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 34 A C 2.246 179.842 177.584 0.019 0.000 1.175 34 A CA 0.699 52.749 52.037 0.021 0.000 0.627 34 A CB -0.590 18.423 19.000 0.021 0.000 0.815 34 A HN 0.190 nan 8.150 nan 0.000 0.443 35 L N -1.162 120.076 121.223 0.024 0.000 2.056 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 35 L C 2.546 179.426 176.870 0.016 0.000 1.078 35 L CA 1.114 55.966 54.840 0.021 0.000 0.749 35 L CB -0.538 41.537 42.059 0.026 0.000 0.901 35 L HN 0.441 nan 8.230 nan 0.000 0.433 36 L N 0.357 121.590 121.223 0.018 0.000 2.083 36 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 36 L C 1.962 178.838 176.870 0.010 0.000 1.083 36 L CA 1.956 56.803 54.840 0.013 0.000 0.752 36 L CB -0.531 41.537 42.059 0.014 0.000 0.899 36 L HN 0.210 nan 8.230 nan 0.000 0.433 37 D N -1.252 119.154 120.400 0.011 0.000 2.144 37 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 37 D C 2.162 178.467 176.300 0.008 0.000 0.978 37 D CA 1.254 55.260 54.000 0.009 0.000 0.833 37 D CB -0.250 40.556 40.800 0.010 0.000 0.961 37 D HN 0.409 nan 8.370 nan 0.000 0.470 38 G N -0.071 108.734 108.800 0.008 0.000 2.408 38 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 38 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 38 G C 1.662 176.565 174.900 0.005 0.000 1.150 38 G CA 0.839 45.943 45.100 0.007 0.000 0.776 38 G HN 0.387 nan 8.290 nan 0.000 0.542 39 A N 1.051 123.874 122.820 0.005 0.000 1.873 39 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 39 A C 2.438 180.023 177.584 0.002 0.000 1.186 39 A CA 1.561 53.599 52.037 0.002 0.000 0.616 39 A CB -0.363 18.638 19.000 0.001 0.000 0.823 39 A HN 0.346 nan 8.150 nan 0.000 0.442 40 R N -0.264 120.238 120.500 0.003 0.000 2.115 40 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 40 R C 2.155 178.458 176.300 0.004 0.000 1.111 40 R CA 1.505 57.607 56.100 0.003 0.000 0.976 40 R CB -0.221 30.081 30.300 0.004 0.000 0.870 40 R HN 0.496 nan 8.270 nan 0.000 0.445 41 K N 0.164 120.567 120.400 0.004 0.000 2.025 41 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 41 K C 2.032 178.635 176.600 0.004 0.000 1.049 41 K CA 1.259 57.549 56.287 0.004 0.000 0.933 41 K CB -0.039 32.463 32.500 0.004 0.000 0.714 41 K HN -0.024 nan 8.250 nan 0.000 0.438 42 V N 1.387 121.303 119.914 0.004 0.000 2.343 42 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 42 V C 2.312 178.409 176.094 0.004 0.000 1.051 42 V CA 1.988 64.290 62.300 0.003 0.000 1.036 42 V CB -0.671 31.154 31.823 0.003 0.000 0.654 42 V HN 0.360 nan 8.190 nan 0.000 0.451 43 A N 0.137 122.959 122.820 0.004 0.000 1.883 43 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 43 A C 2.424 180.011 177.584 0.006 0.000 1.186 43 A CA 2.305 54.345 52.037 0.005 0.000 0.624 43 A CB -0.805 18.198 19.000 0.005 0.000 0.822 43 A HN 0.579 nan 8.150 nan 0.000 0.444 44 A N -0.714 122.109 122.820 0.005 0.000 1.930 44 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 44 A C 2.391 179.978 177.584 0.005 0.000 1.175 44 A CA 1.775 53.816 52.037 0.005 0.000 0.627 44 A CB -1.296 17.707 19.000 0.005 0.000 0.815 44 A HN 0.754 nan 8.150 nan 0.000 0.443 45 G N -1.287 107.515 108.800 0.004 0.000 2.443 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 45 G C 1.193 176.095 174.900 0.003 0.000 1.131 45 G CA 1.292 46.394 45.100 0.003 0.000 0.775 45 G HN 0.516 nan 8.290 nan 0.000 0.547 46 C N 0.810 120.112 119.300 0.004 0.000 2.578 46 C HA 0.519 4.979 4.460 -0.000 0.000 0.285 46 C C 1.931 176.924 174.990 0.004 0.000 1.297 46 C CA -0.190 58.830 59.018 0.003 0.000 1.690 46 C CB -1.136 26.607 27.740 0.004 0.000 1.773 46 C HN 0.785 nan 8.230 nan 0.000 0.594 47 G N 1.009 109.812 108.800 0.004 0.000 2.171 47 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.238 47 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.238 47 G C -0.295 174.609 174.900 0.006 0.000 1.039 47 G CA -0.204 44.898 45.100 0.004 0.000 0.759 47 G HN 0.549 nan 8.290 nan 0.000 0.501 48 L N 0.150 121.378 121.223 0.008 0.000 2.388 48 L HA 0.433 4.772 4.340 -0.000 0.000 0.267 48 L C 0.229 177.106 176.870 0.012 0.000 0.995 48 L CA -0.947 53.900 54.840 0.012 0.000 0.864 48 L CB 1.442 43.510 42.059 0.016 0.000 1.216 48 L HN -0.055 nan 8.230 nan 0.000 0.430 49 D N 0.452 120.859 120.400 0.011 0.000 2.333 49 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 49 D C 0.307 176.614 176.300 0.013 0.000 0.984 49 D CA 1.078 55.084 54.000 0.010 0.000 0.873 49 D CB 0.756 41.562 40.800 0.009 0.000 0.935 49 D HN 0.466 nan 8.370 nan 0.000 0.521 50 D N 1.202 121.612 120.400 0.017 0.000 2.656 50 D HA 0.132 4.772 4.640 -0.000 0.000 0.303 50 D C -2.387 173.932 176.300 0.032 0.000 1.199 50 D CA -1.155 52.858 54.000 0.021 0.000 0.797 50 D CB 1.512 42.324 40.800 0.020 0.000 1.170 50 D HN -0.003 nan 8.370 nan 0.000 0.509 51 P HA 0.219 nan 4.420 nan 0.000 0.279 51 P C -0.270 177.046 177.300 0.027 0.000 1.252 51 P CA -0.265 62.855 63.100 0.033 0.000 0.811 51 P CB 0.938 32.645 31.700 0.011 0.000 1.035 52 T N 0.873 115.445 114.554 0.029 0.000 2.750 52 T HA 0.211 4.561 4.350 -0.000 0.000 0.286 52 T C 0.242 174.913 174.700 -0.048 0.000 0.911 52 T CA -0.131 61.974 62.100 0.008 0.000 1.130 52 T CB -0.269 68.617 68.868 0.030 0.000 0.873 52 T HN 0.112 nan 8.240 nan 0.000 0.536 53 V N 5.518 125.421 119.914 -0.018 0.000 2.347 53 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 53 V C 0.106 176.192 176.094 -0.012 0.000 1.021 53 V CA -0.622 61.666 62.300 -0.020 0.000 0.847 53 V CB 1.410 33.229 31.823 -0.008 0.000 0.990 53 V HN 0.663 nan 8.190 nan 0.000 0.444 54 V N 5.709 125.612 119.914 -0.018 0.000 2.864 54 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 54 V C -0.287 175.807 176.094 0.000 0.000 1.073 54 V CA -0.995 61.300 62.300 -0.007 0.000 0.956 54 V CB 2.417 34.233 31.823 -0.011 0.000 1.023 54 V HN 0.726 nan 8.190 nan 0.000 0.435 55 R N 1.689 122.194 120.500 0.008 0.000 2.686 55 R HA 0.833 5.172 4.340 -0.000 0.000 0.286 55 R C -1.011 175.303 176.300 0.023 0.000 0.969 55 R CA -0.481 55.629 56.100 0.016 0.000 0.898 55 R CB 2.198 32.508 30.300 0.017 0.000 1.183 55 R HN 0.725 nan 8.270 nan 0.000 0.456 56 V N -0.491 119.443 119.914 0.034 0.000 3.141 56 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 56 V C 0.618 176.752 176.094 0.068 0.000 1.157 56 V CA -0.954 61.372 62.300 0.044 0.000 1.041 56 V CB 1.878 33.725 31.823 0.040 0.000 1.071 56 V HN 0.629 nan 8.190 nan 0.000 0.441 57 L N 1.678 122.952 121.223 0.085 0.000 2.095 57 L HA 0.646 4.985 4.340 -0.000 0.000 0.204 57 L C 0.974 177.984 176.870 0.233 0.000 1.080 57 L CA 2.253 57.170 54.840 0.129 0.000 0.759 57 L CB -0.424 41.706 42.059 0.119 0.000 0.914 57 L HN 1.086 nan 8.230 nan 0.000 0.439 58 G N -3.130 105.783 108.800 0.187 0.000 2.630 58 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 58 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 58 G C 0.243 175.181 174.900 0.064 0.000 1.285 58 G CA -0.121 45.079 45.100 0.166 0.000 0.958 58 G HN 0.210 nan 8.290 nan 0.000 0.479 59 A N 0.028 122.850 122.820 0.002 0.000 1.968 59 A HA 0.078 4.397 4.320 -0.000 0.000 0.217 59 A C 2.177 179.740 177.584 -0.035 0.000 1.169 59 A CA 0.978 53.002 52.037 -0.022 0.000 0.638 59 A CB -0.354 18.612 19.000 -0.057 0.000 0.812 59 A HN 0.527 nan 8.150 nan 0.000 0.446 60 I N -0.003 120.538 120.570 -0.047 0.000 2.361 60 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 60 I C 1.658 177.766 176.117 -0.016 0.000 1.133 60 I CA 1.422 62.697 61.300 -0.041 0.000 1.413 60 I CB -1.291 36.684 38.000 -0.043 0.000 1.073 60 I HN 0.315 nan 8.210 nan 0.000 0.424 61 E N 0.528 120.729 120.200 0.002 0.000 2.502 61 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 61 E C 2.054 178.659 176.600 0.009 0.000 1.062 61 E CA 0.164 56.571 56.400 0.013 0.000 0.867 61 E CB -0.106 29.612 29.700 0.030 0.000 0.888 61 E HN 0.484 nan 8.360 nan 0.000 0.510 62 I N 0.649 121.220 120.570 0.001 0.000 2.235 62 I HA -0.103 4.067 4.170 -0.000 0.000 0.241 62 I C -0.820 175.293 176.117 -0.005 0.000 1.085 62 I CA 0.576 61.876 61.300 -0.001 0.000 1.378 62 I CB -1.104 36.894 38.000 -0.004 0.000 1.076 62 I HN 0.058 nan 8.210 nan 0.000 0.415 63 P HA -0.191 nan 4.420 nan 0.000 0.216 63 P C 1.992 179.290 177.300 -0.003 0.000 1.153 63 P CA 1.273 64.367 63.100 -0.009 0.000 0.858 63 P CB 0.033 31.725 31.700 -0.013 0.000 0.789 64 V N -0.671 119.242 119.914 -0.001 0.000 2.515 64 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 64 V C 2.117 178.214 176.094 0.006 0.000 1.058 64 V CA 1.645 63.947 62.300 0.003 0.000 1.064 64 V CB -0.647 31.178 31.823 0.004 0.000 0.675 64 V HN -0.082 nan 8.190 nan 0.000 0.461 65 V N 0.093 120.010 119.914 0.005 0.000 2.591 65 V HA -0.046 4.073 4.120 -0.000 0.000 0.249 65 V C 2.667 178.762 176.094 0.001 0.000 1.053 65 V CA 1.482 63.785 62.300 0.005 0.000 1.068 65 V CB -0.842 30.983 31.823 0.004 0.000 0.689 65 V HN 0.573 nan 8.190 nan 0.000 0.462 66 A N -0.438 122.380 122.820 -0.003 0.000 1.969 66 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 66 A C 2.254 179.841 177.584 0.006 0.000 1.169 66 A CA 1.949 53.982 52.037 -0.006 0.000 0.635 66 A CB -0.460 18.535 19.000 -0.010 0.000 0.810 66 A HN 0.580 nan 8.150 nan 0.000 0.445 67 Q N -0.678 119.128 119.800 0.009 0.000 2.079 67 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 67 Q C 2.011 178.026 176.000 0.025 0.000 0.974 67 Q CA 1.876 57.688 55.803 0.015 0.000 0.840 67 Q CB -0.122 28.622 28.738 0.010 0.000 0.898 67 Q HN 0.641 nan 8.270 nan 0.000 0.430 68 E N 0.484 120.699 120.200 0.026 0.000 2.072 68 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 68 E C 1.935 178.573 176.600 0.063 0.000 0.985 68 E CA 1.206 57.627 56.400 0.036 0.000 0.801 68 E CB -0.295 29.423 29.700 0.030 0.000 0.750 68 E HN 0.456 nan 8.360 nan 0.000 0.452 69 L N -0.082 121.180 121.223 0.065 0.000 2.201 69 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 69 L C 2.412 179.400 176.870 0.197 0.000 1.105 69 L CA 0.891 55.806 54.840 0.125 0.000 0.775 69 L CB -0.511 41.536 42.059 -0.020 0.000 0.913 69 L HN 0.179 nan 8.230 nan 0.000 0.440 70 A N 0.244 123.123 122.820 0.098 0.000 2.070 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 70 A C 2.354 179.986 177.584 0.080 0.000 1.159 70 A CA 1.208 53.297 52.037 0.088 0.000 0.656 70 A CB -0.441 18.586 19.000 0.046 0.000 0.800 70 A HN 0.367 nan 8.150 nan 0.000 0.453 71 R N 0.058 120.600 120.500 0.070 0.000 2.189 71 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 71 R C 0.470 176.774 176.300 0.006 0.000 1.092 71 R CA 1.265 57.386 56.100 0.035 0.000 0.989 71 R CB -0.085 30.232 30.300 0.027 0.000 0.876 71 R HN 0.768 nan 8.270 nan 0.000 0.457 72 N N -0.540 118.155 118.700 -0.009 0.000 2.466 72 N HA 0.028 4.768 4.740 -0.000 0.000 0.272 72 N C -1.099 174.193 175.510 -0.365 0.000 1.455 72 N CA -0.287 52.672 53.050 -0.151 0.000 0.875 72 N CB -0.009 38.372 38.487 -0.177 0.000 1.372 72 N HN 0.109 nan 8.380 nan 0.000 0.492 73 H N -0.904 118.168 119.070 0.003 0.000 2.821 73 H HA 0.414 4.970 4.556 -0.000 0.000 0.373 73 H C -0.171 175.159 175.328 0.003 0.000 1.165 73 H CA -0.710 55.340 56.048 0.003 0.000 1.154 73 H CB 2.014 31.778 29.762 0.003 0.000 1.765 73 H HN -0.115 nan 8.280 nan 0.000 0.549 74 D N 0.455 120.932 120.400 0.129 0.000 2.305 74 D HA 0.240 4.879 4.640 -0.000 0.000 0.206 74 D C 0.014 176.352 176.300 0.062 0.000 0.974 74 D CA 0.671 54.712 54.000 0.069 0.000 0.871 74 D CB 0.680 41.507 40.800 0.045 0.000 0.947 74 D HN 0.502 nan 8.370 nan 0.000 0.516 75 A N 0.088 122.953 122.820 0.075 0.000 2.589 75 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 75 A C -1.326 176.263 177.584 0.008 0.000 1.062 75 A CA -0.553 51.505 52.037 0.036 0.000 0.686 75 A CB 1.683 20.697 19.000 0.023 0.000 1.282 75 A HN -0.114 nan 8.150 nan 0.000 0.404 76 V N 1.270 121.178 119.914 -0.011 0.000 2.656 76 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 76 V C -0.564 175.511 176.094 -0.031 0.000 1.051 76 V CA -0.650 61.624 62.300 -0.043 0.000 0.893 76 V CB 1.810 33.608 31.823 -0.042 0.000 0.999 76 V HN 0.754 nan 8.190 nan 0.000 0.426 77 V N 3.539 123.429 119.914 -0.040 0.000 2.384 77 V HA 0.757 4.877 4.120 -0.000 0.000 0.287 77 V C 0.370 176.451 176.094 -0.023 0.000 1.020 77 V CA -0.449 61.836 62.300 -0.025 0.000 0.850 77 V CB 1.702 33.513 31.823 -0.021 0.000 0.987 77 V HN 1.013 nan 8.190 nan 0.000 0.436 78 A N 6.958 129.769 122.820 -0.015 0.000 2.260 78 A HA 0.871 5.191 4.320 -0.000 0.000 0.314 78 A C -0.783 176.800 177.584 -0.003 0.000 1.257 78 A CA -0.388 51.642 52.037 -0.011 0.000 0.871 78 A CB 0.401 19.394 19.000 -0.012 0.000 1.166 78 A HN 0.794 nan 8.150 nan 0.000 0.522 79 L N 2.359 123.585 121.223 0.005 0.000 2.381 79 L HA 0.883 5.223 4.340 -0.000 0.000 0.268 79 L C 0.462 177.350 176.870 0.030 0.000 0.997 79 L CA -0.446 54.404 54.840 0.016 0.000 0.818 79 L CB 2.463 44.532 42.059 0.017 0.000 1.310 79 L HN 0.964 nan 8.230 nan 0.000 0.416 80 G N 1.352 110.176 108.800 0.040 0.000 2.349 80 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 80 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 80 G C -2.186 172.758 174.900 0.074 0.000 1.380 80 G CA -0.486 44.654 45.100 0.067 0.000 0.811 80 G HN 0.307 nan 8.290 nan 0.000 0.519 81 V N -0.380 119.606 119.914 0.121 0.000 2.686 81 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 81 V C -0.571 175.615 176.094 0.154 0.000 1.065 81 V CA -0.724 61.648 62.300 0.121 0.000 0.894 81 V CB 1.784 33.685 31.823 0.130 0.000 1.004 81 V HN 0.806 nan 8.190 nan 0.000 0.424 82 V N 5.953 125.924 119.914 0.096 0.000 2.443 82 V HA 0.546 4.666 4.120 -0.000 0.000 0.293 82 V C -0.471 175.771 176.094 0.246 0.000 1.021 82 V CA -0.299 62.068 62.300 0.110 0.000 0.848 82 V CB 1.740 33.525 31.823 -0.063 0.000 0.998 82 V HN 0.718 nan 8.190 nan 0.000 0.424 83 I N 4.220 124.937 120.570 0.244 0.000 2.404 83 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 83 I C 0.495 176.750 176.117 0.230 0.000 0.992 83 I CA -0.634 60.770 61.300 0.174 0.000 1.149 83 I CB 1.635 39.616 38.000 -0.032 0.000 1.315 83 I HN 0.544 nan 8.210 nan 0.000 0.446 84 R N 4.136 124.618 120.500 -0.030 0.000 2.489 84 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 84 R C 0.277 176.560 176.300 -0.027 0.000 1.053 84 R CA 0.206 56.182 56.100 -0.206 0.000 1.036 84 R CB 0.592 30.453 30.300 -0.732 0.000 0.966 84 R HN 0.895 nan 8.270 nan 0.000 0.432 85 G N 2.006 110.844 108.800 0.064 0.000 2.849 85 G HA2 0.048 4.008 3.960 -0.000 0.000 0.174 85 G HA3 0.048 4.008 3.960 -0.000 0.000 0.174 85 G C -0.079 174.842 174.900 0.035 0.000 1.370 85 G CA -0.318 44.822 45.100 0.066 0.000 1.040 85 G HN 0.683 nan 8.290 nan 0.000 0.582 86 Q N -0.765 119.063 119.800 0.047 0.000 2.408 86 Q HA 0.157 4.497 4.340 -0.000 0.000 0.205 86 Q C 0.863 176.893 176.000 0.050 0.000 0.919 86 Q CA 0.550 56.374 55.803 0.035 0.000 0.932 86 Q CB 0.579 29.335 28.738 0.031 0.000 1.058 86 Q HN 0.552 nan 8.270 nan 0.000 0.517 87 T N -3.283 111.321 114.554 0.083 0.000 2.932 87 T HA 0.349 4.698 4.350 -0.000 0.000 0.289 87 T C -2.288 172.506 174.700 0.156 0.000 1.039 87 T CA -2.208 59.959 62.100 0.111 0.000 1.024 87 T CB 1.451 70.390 68.868 0.119 0.000 1.090 87 T HN -0.269 nan 8.240 nan 0.000 0.496 88 P HA -0.023 nan 4.420 nan 0.000 0.234 88 P C 1.011 178.433 177.300 0.203 0.000 1.162 88 P CA 0.756 63.950 63.100 0.156 0.000 0.759 88 P CB -0.308 31.507 31.700 0.192 0.000 0.813 89 H N -1.330 117.846 119.070 0.177 0.000 2.431 89 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 89 H C 1.688 177.084 175.328 0.113 0.000 1.115 89 H CA 1.466 57.619 56.048 0.175 0.000 1.277 89 H CB -0.703 29.124 29.762 0.108 0.000 1.372 89 H HN 0.090 nan 8.280 nan 0.000 0.516 90 F N 1.209 121.171 119.950 0.020 0.000 2.069 90 F HA -0.251 4.277 4.527 0.000 0.000 0.298 90 F C 1.937 177.634 175.800 -0.171 0.000 1.113 90 F CA 2.094 60.056 58.000 -0.062 0.000 1.214 90 F CB -0.336 38.642 39.000 -0.037 0.000 0.978 90 F HN 0.213 nan 8.300 nan 0.000 0.474 91 D N -0.738 119.537 120.400 -0.209 0.000 2.123 91 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 91 D C 2.067 178.060 176.300 -0.512 0.000 0.992 91 D CA 1.756 55.494 54.000 -0.438 0.000 0.833 91 D CB -0.704 39.744 40.800 -0.587 0.000 0.954 91 D HN 0.392 nan 8.370 nan 0.000 0.455 92 Y N 0.310 120.474 120.300 -0.225 0.000 2.395 92 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 92 Y C 2.432 178.155 175.900 -0.295 0.000 1.123 92 Y CA 0.092 58.051 58.100 -0.235 0.000 1.227 92 Y CB -0.474 37.859 38.460 -0.211 0.000 1.012 92 Y HN -0.158 nan 8.280 nan 0.000 0.552 93 V N -2.077 117.664 119.914 -0.288 0.000 2.548 93 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 93 V C 2.083 178.014 176.094 -0.273 0.000 1.055 93 V CA 1.397 63.520 62.300 -0.294 0.000 1.065 93 V CB -0.824 30.788 31.823 -0.351 0.000 0.681 93 V HN 0.481 nan 8.190 nan 0.000 0.462 94 C N -0.034 119.046 119.300 -0.367 0.000 2.467 94 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 94 C C 2.454 177.321 174.990 -0.205 0.000 1.347 94 C CA 0.368 59.185 59.018 -0.336 0.000 1.748 94 C CB -0.832 26.608 27.740 -0.501 0.000 1.977 94 C HN 0.565 nan 8.230 nan 0.000 0.501 95 D N 1.308 121.606 120.400 -0.170 0.000 2.117 95 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 95 D C 2.323 178.584 176.300 -0.065 0.000 0.982 95 D CA 1.642 55.587 54.000 -0.092 0.000 0.828 95 D CB -0.479 40.299 40.800 -0.037 0.000 0.967 95 D HN 0.447 nan 8.370 nan 0.000 0.464 96 A N 0.543 123.323 122.820 -0.068 0.000 1.933 96 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 96 A C 2.502 180.051 177.584 -0.058 0.000 1.175 96 A CA 1.223 53.227 52.037 -0.055 0.000 0.628 96 A CB -0.727 18.236 19.000 -0.060 0.000 0.814 96 A HN 0.143 nan 8.150 nan 0.000 0.444 97 V N 0.048 119.915 119.914 -0.078 0.000 2.295 97 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 97 V C 2.786 178.848 176.094 -0.054 0.000 1.049 97 V CA 2.526 64.786 62.300 -0.067 0.000 1.024 97 V CB -1.429 30.344 31.823 -0.084 0.000 0.648 97 V HN 0.655 nan 8.190 nan 0.000 0.447 98 T N -0.323 114.195 114.554 -0.061 0.000 2.622 98 T HA -0.309 4.040 4.350 -0.000 0.000 0.266 98 T C 1.911 176.591 174.700 -0.033 0.000 1.047 98 T CA 1.923 63.995 62.100 -0.047 0.000 1.159 98 T CB -0.390 68.447 68.868 -0.051 0.000 0.863 98 T HN 0.517 nan 8.240 nan 0.000 0.422 99 Q N 0.483 120.264 119.800 -0.032 0.000 2.124 99 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 99 Q C 2.752 178.741 176.000 -0.020 0.000 0.977 99 Q CA 1.346 57.136 55.803 -0.022 0.000 0.850 99 Q CB -0.501 28.226 28.738 -0.019 0.000 0.901 99 Q HN 0.639 nan 8.270 nan 0.000 0.429 100 G N 0.802 109.588 108.800 -0.024 0.000 2.434 100 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.214 100 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.214 100 G C 1.378 176.268 174.900 -0.016 0.000 1.202 100 G CA 0.484 45.572 45.100 -0.020 0.000 0.788 100 G HN 0.169 nan 8.290 nan 0.000 0.539 101 L N 0.576 121.787 121.223 -0.019 0.000 2.093 101 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 101 L C 3.170 180.033 176.870 -0.011 0.000 1.085 101 L CA 1.514 56.345 54.840 -0.015 0.000 0.755 101 L CB -1.015 41.034 42.059 -0.018 0.000 0.904 101 L HN 0.181 nan 8.230 nan 0.000 0.435 102 T N -0.632 113.914 114.554 -0.013 0.000 2.684 102 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 102 T C 2.017 176.713 174.700 -0.007 0.000 1.036 102 T CA 1.491 63.585 62.100 -0.010 0.000 1.148 102 T CB -0.246 68.615 68.868 -0.012 0.000 0.863 102 T HN 0.291 nan 8.240 nan 0.000 0.436 103 R N 0.677 121.173 120.500 -0.007 0.000 2.075 103 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 103 R C 2.351 178.650 176.300 -0.002 0.000 1.126 103 R CA 1.167 57.264 56.100 -0.005 0.000 0.963 103 R CB -0.545 29.752 30.300 -0.006 0.000 0.858 103 R HN 0.238 nan 8.270 nan 0.000 0.435 104 V N 1.332 121.244 119.914 -0.003 0.000 2.287 104 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 104 V C 2.487 178.583 176.094 0.003 0.000 1.053 104 V CA 2.177 64.478 62.300 0.000 0.000 1.027 104 V CB -0.559 31.263 31.823 -0.000 0.000 0.646 104 V HN 0.621 nan 8.190 nan 0.000 0.447 105 S N -0.029 115.672 115.700 0.001 0.000 2.399 105 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 105 S C 1.871 176.474 174.600 0.005 0.000 1.022 105 S CA 1.605 59.807 58.200 0.003 0.000 0.983 105 S CB -0.511 62.690 63.200 0.001 0.000 0.803 105 S HN 0.542 nan 8.310 nan 0.000 0.480 106 L N 0.690 121.915 121.223 0.003 0.000 2.249 106 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 106 L C 2.174 179.046 176.870 0.004 0.000 1.090 106 L CA 0.726 55.568 54.840 0.003 0.000 0.802 106 L CB -0.481 41.579 42.059 0.001 0.000 0.947 106 L HN 0.151 nan 8.230 nan 0.000 0.453 107 D N 0.087 120.489 120.400 0.004 0.000 2.117 107 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 107 D C 2.239 178.543 176.300 0.007 0.000 0.987 107 D CA 1.823 55.826 54.000 0.005 0.000 0.829 107 D CB 0.073 40.876 40.800 0.004 0.000 0.961 107 D HN 0.288 nan 8.370 nan 0.000 0.460 108 S N -1.441 114.264 115.700 0.009 0.000 2.540 108 S HA 0.122 4.592 4.470 -0.000 0.000 0.218 108 S C 0.495 175.103 174.600 0.013 0.000 0.977 108 S CA 0.131 58.338 58.200 0.013 0.000 0.918 108 S CB 0.230 63.440 63.200 0.017 0.000 0.806 108 S HN -0.024 nan 8.310 nan 0.000 0.496 109 S N 0.979 116.686 115.700 0.011 0.000 3.628 109 S HA -0.117 4.353 4.470 -0.000 0.000 0.373 109 S C -0.153 174.457 174.600 0.015 0.000 0.968 109 S CA 0.917 59.124 58.200 0.012 0.000 1.215 109 S CB -2.364 60.843 63.200 0.012 0.000 0.912 109 S HN 0.774 nan 8.310 nan 0.000 0.495 110 T N 2.657 117.221 114.554 0.016 0.000 2.886 110 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 110 T C -2.827 171.882 174.700 0.014 0.000 1.012 110 T CA -1.457 60.654 62.100 0.019 0.000 0.982 110 T CB 2.198 71.082 68.868 0.027 0.000 1.018 110 T HN -0.057 nan 8.240 nan 0.000 0.451 111 P HA 0.240 nan 4.420 nan 0.000 0.271 111 P C -0.849 176.455 177.300 0.006 0.000 1.233 111 P CA -0.327 62.779 63.100 0.009 0.000 0.764 111 P CB 0.311 32.016 31.700 0.009 0.000 0.825 112 I N 2.891 123.461 120.570 0.001 0.000 2.359 112 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 112 I C 0.760 176.874 176.117 -0.006 0.000 1.018 112 I CA -1.266 60.031 61.300 -0.004 0.000 1.173 112 I CB 0.769 38.766 38.000 -0.005 0.000 1.326 112 I HN 0.291 nan 8.210 nan 0.000 0.462 113 A N 5.418 128.234 122.820 -0.007 0.000 2.401 113 A HA 0.252 4.572 4.320 -0.000 0.000 0.259 113 A C 0.297 177.875 177.584 -0.009 0.000 1.103 113 A CA -0.299 51.734 52.037 -0.007 0.000 0.789 113 A CB -0.061 18.935 19.000 -0.006 0.000 1.035 113 A HN 0.796 nan 8.150 nan 0.000 0.491 114 N N 1.744 120.439 118.700 -0.008 0.000 2.527 114 N HA 0.442 5.182 4.740 -0.000 0.000 0.236 114 N C 0.445 175.951 175.510 -0.007 0.000 0.999 114 N CA 0.069 53.113 53.050 -0.010 0.000 0.935 114 N CB 0.545 39.024 38.487 -0.014 0.000 1.132 114 N HN 0.676 nan 8.380 nan 0.000 0.511 115 G N 2.464 111.261 108.800 -0.005 0.000 4.433 115 G HA2 0.199 4.159 3.960 -0.000 0.000 0.304 115 G HA3 0.199 4.159 3.960 -0.000 0.000 0.304 115 G C -0.429 174.474 174.900 0.004 0.000 1.254 115 G CA -0.157 44.943 45.100 0.001 0.000 0.999 115 G HN 0.391 nan 8.290 nan 0.000 0.576 116 V N 2.178 122.091 119.914 -0.003 0.000 2.334 116 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 116 V C 0.447 176.541 176.094 0.000 0.000 1.040 116 V CA -0.600 61.699 62.300 -0.003 0.000 0.866 116 V CB 1.000 32.809 31.823 -0.024 0.000 1.019 116 V HN 0.286 nan 8.190 nan 0.000 0.468 117 L N 5.203 126.436 121.223 0.018 0.000 2.410 117 L HA 0.347 4.686 4.340 -0.000 0.000 0.273 117 L C 0.704 177.603 176.870 0.048 0.000 1.152 117 L CA 0.214 55.071 54.840 0.029 0.000 0.855 117 L CB 0.949 43.026 42.059 0.030 0.000 1.129 117 L HN 0.783 nan 8.230 nan 0.000 0.463 118 T N -1.123 113.478 114.554 0.077 0.000 3.064 118 T HA 0.447 4.797 4.350 -0.000 0.000 0.367 118 T C -0.156 174.693 174.700 0.249 0.000 1.202 118 T CA -0.750 61.462 62.100 0.187 0.000 1.133 118 T CB 0.779 69.714 68.868 0.112 0.000 1.074 118 T HN 0.644 nan 8.240 nan 0.000 0.519 119 T N 0.253 114.922 114.554 0.192 0.000 2.942 119 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 119 T C 0.831 175.482 174.700 -0.081 0.000 1.044 119 T CA -0.975 61.153 62.100 0.048 0.000 1.023 119 T CB 1.611 70.484 68.868 0.010 0.000 1.123 119 T HN 0.176 nan 8.240 nan 0.000 0.512 120 N N 0.867 119.480 118.700 -0.145 0.000 2.216 120 N HA 0.039 4.779 4.740 -0.000 0.000 0.183 120 N C 0.995 176.418 175.510 -0.145 0.000 1.017 120 N CA 1.345 54.261 53.050 -0.223 0.000 0.861 120 N CB -0.121 38.262 38.487 -0.174 0.000 0.986 120 N HN 0.939 nan 8.380 nan 0.000 0.428 121 T N -2.908 111.594 114.554 -0.087 0.000 2.907 121 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 121 T C 0.798 175.465 174.700 -0.054 0.000 1.066 121 T CA -0.801 61.263 62.100 -0.060 0.000 1.012 121 T CB 2.634 71.475 68.868 -0.046 0.000 1.184 121 T HN -0.053 nan 8.240 nan 0.000 0.522 122 E N 0.006 120.178 120.200 -0.046 0.000 2.208 122 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 122 E C 1.766 178.346 176.600 -0.034 0.000 0.988 122 E CA 0.893 57.261 56.400 -0.054 0.000 0.828 122 E CB 0.041 29.724 29.700 -0.028 0.000 0.763 122 E HN 0.812 nan 8.360 nan 0.000 0.478 123 E N -0.015 120.170 120.200 -0.024 0.000 2.153 123 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 123 E C 1.971 178.560 176.600 -0.017 0.000 0.988 123 E CA 1.067 57.457 56.400 -0.017 0.000 0.811 123 E CB 0.183 29.873 29.700 -0.015 0.000 0.746 123 E HN 0.337 nan 8.360 nan 0.000 0.466 124 Q N -0.869 118.918 119.800 -0.023 0.000 2.163 124 Q HA 0.043 4.382 4.340 -0.000 0.000 0.198 124 Q C 2.050 178.041 176.000 -0.014 0.000 0.954 124 Q CA 0.824 56.616 55.803 -0.019 0.000 0.851 124 Q CB 0.187 28.911 28.738 -0.023 0.000 0.928 124 Q HN 0.231 nan 8.270 nan 0.000 0.459 125 A N 0.673 123.480 122.820 -0.022 0.000 2.014 125 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 125 A C 1.968 179.546 177.584 -0.010 0.000 1.163 125 A CA 0.777 52.803 52.037 -0.017 0.000 0.652 125 A CB -0.398 18.578 19.000 -0.041 0.000 0.808 125 A HN 0.246 nan 8.150 nan 0.000 0.449 126 L N -0.762 120.455 121.223 -0.011 0.000 2.109 126 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 126 L C 2.046 178.917 176.870 0.001 0.000 1.086 126 L CA 1.324 56.163 54.840 -0.002 0.000 0.760 126 L CB -0.382 41.676 42.059 -0.001 0.000 0.910 126 L HN 0.260 nan 8.230 nan 0.000 0.437 127 D N 0.030 120.429 120.400 -0.002 0.000 2.378 127 D HA -0.146 4.494 4.640 -0.000 0.000 0.222 127 D C 1.875 178.176 176.300 0.001 0.000 0.980 127 D CA 0.843 54.842 54.000 -0.001 0.000 0.907 127 D CB 0.206 41.004 40.800 -0.003 0.000 0.899 127 D HN 0.072 nan 8.370 nan 0.000 0.527 128 R N -1.391 119.110 120.500 0.003 0.000 2.535 128 R HA 0.396 4.736 4.340 -0.000 0.000 0.323 128 R C 1.045 177.350 176.300 0.008 0.000 0.979 128 R CA 0.297 56.400 56.100 0.005 0.000 1.120 128 R CB 0.721 31.024 30.300 0.006 0.000 1.306 128 R HN 0.008 nan 8.270 nan 0.000 0.540 129 A N -0.689 122.137 122.820 0.009 0.000 2.167 129 A HA 0.378 4.698 4.320 -0.000 0.000 0.208 129 A C 1.121 178.712 177.584 0.011 0.000 1.198 129 A CA 0.605 52.650 52.037 0.013 0.000 0.863 129 A CB 0.458 19.468 19.000 0.016 0.000 0.904 129 A HN 0.290 nan 8.150 nan 0.000 0.484 130 G N -0.354 108.451 108.800 0.009 0.000 2.215 130 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.198 130 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.198 130 G C -0.113 174.792 174.900 0.008 0.000 1.047 130 G CA 0.043 45.148 45.100 0.008 0.000 0.747 130 G HN 0.375 nan 8.290 nan 0.000 0.495 131 L N -0.673 120.555 121.223 0.008 0.000 2.456 131 L HA 0.378 4.717 4.340 -0.000 0.000 0.257 131 L C -0.153 176.720 176.870 0.006 0.000 1.162 131 L CA -2.056 52.788 54.840 0.007 0.000 0.808 131 L CB 0.433 42.496 42.059 0.008 0.000 1.136 131 L HN -0.092 nan 8.230 nan 0.000 0.466 132 P HA -0.241 nan 4.420 nan 0.000 0.220 132 P C 1.163 178.465 177.300 0.003 0.000 1.155 132 P CA 1.622 64.724 63.100 0.004 0.000 0.880 132 P CB 0.139 31.841 31.700 0.004 0.000 0.790 133 T N -2.643 111.913 114.554 0.003 0.000 3.092 133 T HA 0.197 4.547 4.350 -0.000 0.000 0.258 133 T C 0.506 175.207 174.700 0.002 0.000 1.031 133 T CA -0.222 61.879 62.100 0.002 0.000 0.925 133 T CB -0.467 68.402 68.868 0.002 0.000 1.036 133 T HN -0.074 nan 8.240 nan 0.000 0.544 134 S N 0.842 116.543 115.700 0.003 0.000 2.592 134 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 134 S C 1.595 176.196 174.600 0.002 0.000 1.326 134 S CA -0.110 58.092 58.200 0.003 0.000 1.024 134 S CB 1.287 64.489 63.200 0.004 0.000 0.921 134 S HN 0.535 nan 8.310 nan 0.000 0.527 135 A N 2.174 124.994 122.820 0.001 0.000 1.840 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 135 A C 0.817 178.402 177.584 0.002 0.000 1.198 135 A CA 1.026 53.064 52.037 0.001 0.000 0.608 135 A CB -0.397 18.603 19.000 0.000 0.000 0.839 135 A HN 0.898 nan 8.150 nan 0.000 0.443 136 E N -1.920 118.281 120.200 0.003 0.000 2.423 136 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 136 E C -1.773 174.830 176.600 0.004 0.000 0.948 136 E CA -0.918 55.484 56.400 0.003 0.000 0.802 136 E CB 1.318 31.020 29.700 0.003 0.000 1.339 136 E HN -0.028 nan 8.360 nan 0.000 0.445 137 D N 0.057 120.460 120.400 0.005 0.000 2.402 137 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 137 D C -0.105 176.199 176.300 0.006 0.000 1.294 137 D CA -0.494 53.510 54.000 0.006 0.000 0.948 137 D CB 1.231 42.034 40.800 0.006 0.000 1.202 137 D HN 0.351 nan 8.370 nan 0.000 0.561 138 K N 1.544 121.948 120.400 0.007 0.000 2.288 138 K HA 0.022 4.341 4.320 -0.000 0.000 0.201 138 K C 1.671 178.275 176.600 0.007 0.000 1.048 138 K CA 0.545 56.836 56.287 0.007 0.000 0.956 138 K CB 0.154 32.659 32.500 0.008 0.000 0.746 138 K HN 0.513 nan 8.250 nan 0.000 0.461 139 G N 1.224 110.029 108.800 0.008 0.000 2.402 139 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.216 139 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.216 139 G C 1.673 176.576 174.900 0.005 0.000 1.162 139 G CA 0.961 46.066 45.100 0.008 0.000 0.777 139 G HN 0.341 nan 8.290 nan 0.000 0.539 140 A N 0.444 123.267 122.820 0.005 0.000 1.898 140 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 140 A C 2.320 179.905 177.584 0.003 0.000 1.181 140 A CA 1.875 53.915 52.037 0.004 0.000 0.620 140 A CB -0.447 18.555 19.000 0.004 0.000 0.819 140 A HN 0.430 nan 8.150 nan 0.000 0.442 141 Q N -0.623 119.179 119.800 0.003 0.000 2.124 141 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 141 Q C 2.365 178.366 176.000 0.002 0.000 0.977 141 Q CA 1.375 57.179 55.803 0.003 0.000 0.850 141 Q CB -0.375 28.364 28.738 0.003 0.000 0.901 141 Q HN 0.702 nan 8.270 nan 0.000 0.429 142 A N 0.313 123.134 122.820 0.001 0.000 1.898 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 142 A C 2.229 179.812 177.584 -0.001 0.000 1.181 142 A CA 1.725 53.762 52.037 -0.000 0.000 0.620 142 A CB -0.794 18.205 19.000 -0.001 0.000 0.819 142 A HN 0.308 nan 8.150 nan 0.000 0.442 143 T N -0.087 114.467 114.554 -0.001 0.000 2.746 143 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 143 T C 1.866 176.566 174.700 0.001 0.000 1.039 143 T CA 1.612 63.712 62.100 -0.001 0.000 1.142 143 T CB -0.496 68.372 68.868 -0.001 0.000 0.866 143 T HN 0.148 nan 8.240 nan 0.000 0.444 144 V N 1.781 121.696 119.914 0.002 0.000 2.392 144 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 144 V C 2.889 178.984 176.094 0.002 0.000 1.059 144 V CA 1.675 63.977 62.300 0.002 0.000 1.051 144 V CB -1.222 30.602 31.823 0.002 0.000 0.658 144 V HN 0.546 nan 8.190 nan 0.000 0.455 145 A N -0.196 122.625 122.820 0.002 0.000 1.930 145 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 145 A C 2.393 179.979 177.584 0.003 0.000 1.175 145 A CA 1.954 53.992 52.037 0.002 0.000 0.627 145 A CB -0.610 18.390 19.000 0.001 0.000 0.815 145 A HN 0.555 nan 8.150 nan 0.000 0.443 146 A N -0.162 122.660 122.820 0.002 0.000 1.872 146 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 146 A C 2.132 179.720 177.584 0.006 0.000 1.187 146 A CA 1.291 53.330 52.037 0.003 0.000 0.614 146 A CB -0.600 18.400 19.000 0.000 0.000 0.826 146 A HN 0.440 nan 8.150 nan 0.000 0.442 147 L N -0.629 120.597 121.223 0.006 0.000 2.083 147 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 147 L C 3.042 179.916 176.870 0.006 0.000 1.083 147 L CA 1.111 55.955 54.840 0.007 0.000 0.752 147 L CB -0.592 41.471 42.059 0.006 0.000 0.899 147 L HN 0.440 nan 8.230 nan 0.000 0.433 148 A N -0.338 122.484 122.820 0.005 0.000 1.930 148 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 148 A C 2.357 179.944 177.584 0.006 0.000 1.175 148 A CA 2.071 54.111 52.037 0.005 0.000 0.627 148 A CB -0.764 18.238 19.000 0.004 0.000 0.815 148 A HN 0.380 nan 8.150 nan 0.000 0.443 149 T N 0.257 114.815 114.554 0.007 0.000 2.857 149 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 149 T C 2.185 176.892 174.700 0.011 0.000 1.048 149 T CA 1.261 63.366 62.100 0.009 0.000 1.139 149 T CB -0.336 68.537 68.868 0.008 0.000 0.874 149 T HN 0.555 nan 8.240 nan 0.000 0.455 150 A N 1.358 124.185 122.820 0.011 0.000 1.898 150 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 150 A C 2.265 179.854 177.584 0.010 0.000 1.181 150 A CA 1.038 53.083 52.037 0.014 0.000 0.620 150 A CB -0.792 18.217 19.000 0.016 0.000 0.819 150 A HN 0.462 nan 8.150 nan 0.000 0.442 151 L N -0.733 120.494 121.223 0.005 0.000 2.141 151 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 151 L C 2.700 179.572 176.870 0.003 0.000 1.094 151 L CA 1.570 56.410 54.840 -0.001 0.000 0.763 151 L CB -0.670 41.387 42.059 -0.004 0.000 0.908 151 L HN 0.356 nan 8.230 nan 0.000 0.437 152 T N 0.091 114.651 114.554 0.010 0.000 2.732 152 T HA -0.111 4.239 4.350 -0.000 0.000 0.261 152 T C 1.980 176.696 174.700 0.027 0.000 1.040 152 T CA 1.017 63.128 62.100 0.017 0.000 1.145 152 T CB -0.208 68.669 68.868 0.015 0.000 0.866 152 T HN 0.153 nan 8.240 nan 0.000 0.427 153 L N 0.573 121.811 121.223 0.025 0.000 2.042 153 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 153 L C 2.904 179.801 176.870 0.045 0.000 1.076 153 L CA 1.382 56.241 54.840 0.032 0.000 0.749 153 L CB -0.475 41.599 42.059 0.025 0.000 0.893 153 L HN 0.164 nan 8.230 nan 0.000 0.432 154 R N 0.183 120.701 120.500 0.031 0.000 2.096 154 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 154 R C 2.257 178.584 176.300 0.045 0.000 1.139 154 R CA 2.170 58.284 56.100 0.023 0.000 0.952 154 R CB -0.130 30.160 30.300 -0.017 0.000 0.854 154 R HN 0.234 nan 8.270 nan 0.000 0.436 155 E N 0.314 120.539 120.200 0.043 0.000 2.204 155 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 155 E C 1.851 178.604 176.600 0.255 0.000 0.989 155 E CA 0.987 57.454 56.400 0.110 0.000 0.824 155 E CB -0.079 29.651 29.700 0.051 0.000 0.756 155 E HN 0.409 nan 8.360 nan 0.000 0.477 156 L N -0.269 121.037 121.223 0.139 0.000 2.209 156 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 156 L C 1.600 178.513 176.870 0.072 0.000 1.094 156 L CA 0.345 55.239 54.840 0.089 0.000 0.790 156 L CB -0.064 42.024 42.059 0.048 0.000 0.932 156 L HN -0.025 nan 8.230 nan 0.000 0.447 157 R N -0.096 120.473 120.500 0.115 0.000 2.668 157 R HA 0.415 4.755 4.340 -0.000 0.000 0.268 157 R C 0.248 176.588 176.300 0.067 0.000 1.232 157 R CA -0.225 55.924 56.100 0.082 0.000 1.166 157 R CB 0.238 30.586 30.300 0.081 0.000 1.179 157 R HN 0.036 nan 8.270 nan 0.000 0.606 158 A N 2.147 124.986 122.820 0.032 0.000 2.476 158 A HA 0.159 4.479 4.320 -0.000 0.000 0.275 158 A C -0.376 177.243 177.584 0.058 0.000 1.133 158 A CA 0.322 52.346 52.037 -0.022 0.000 0.797 158 A CB -0.546 18.451 19.000 -0.005 0.000 1.081 158 A HN 0.845 nan 8.150 nan 0.000 0.510 159 H N -0.216 118.854 119.070 0.000 0.000 2.987 159 H HA 0.719 5.275 4.556 -0.000 0.000 0.316 159 H C -0.931 174.397 175.328 0.000 0.000 1.380 159 H CA -0.155 55.893 56.048 0.000 0.000 1.160 159 H CB 0.801 30.564 29.762 0.000 0.000 1.865 159 H HN 0.964 nan 8.280 nan 0.000 0.521 160 S N 0.000 115.771 115.700 0.119 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.291 58.200 0.151 0.000 1.107 160 S CB 0.000 63.312 63.200 0.186 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517