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 2oo3_1_A DATA FIRST_RESID 9 DATA SEQUENCE HAGNFADVIK HITLTRLLAY LTHKDKPLFY LETHSGRGIY DLKDKXXXXT DATA SEQUENCE EEYKEGINPV WLDRENLPSL FLEYISVIKQ INLNSTLSYY PGSPYFAINQ DATA SEQUENCE LRSQDRLYLC ELHPTEYNFL LKLPHFNKKV YVNHTDGVSK LNALLPPPEK DATA SEQUENCE RGLIFIDPSY ERKEEYKEIP YAIKNAYSKF STGLYCVWYP VVNKAWTEQF DATA SEQUENCE LRKMREISSK SVRIELHLNP LINEGMTGCG LWIINPPYTF PSEIKLVLET DATA SEQUENCE LTTYFNPGSS SYMIESGSKL C 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.196 175.328 -0.221 0.000 0.993 9 H CA 0.000 55.968 56.048 -0.134 0.000 1.023 9 H CB 0.000 29.681 29.762 -0.136 0.000 1.292 10 A N 0.955 123.653 122.820 -0.203 0.000 2.548 10 A HA 0.434 4.752 4.320 -0.003 0.000 0.247 10 A C 1.623 178.984 177.584 -0.372 0.000 1.067 10 A CA 1.350 53.176 52.037 -0.352 0.000 0.757 10 A CB -0.294 18.475 19.000 -0.385 0.000 0.996 10 A HN 0.945 nan 8.150 nan 0.000 0.504 11 G N 2.239 110.630 108.800 -0.683 0.000 2.143 11 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.249 11 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.249 11 G C 0.221 174.913 174.900 -0.346 0.000 0.981 11 G CA 0.451 44.984 45.100 -0.945 0.000 0.665 11 G HN 1.546 nan 8.290 nan 0.000 0.528 12 N N 0.564 119.112 118.700 -0.252 0.000 2.263 12 N HA 0.375 5.113 4.740 -0.003 0.000 0.239 12 N C 1.517 176.887 175.510 -0.233 0.000 1.317 12 N CA -0.071 52.883 53.050 -0.160 0.000 0.909 12 N CB -0.256 38.161 38.487 -0.116 0.000 1.171 12 N HN 0.704 nan 8.380 nan 0.000 0.492 13 F N -2.006 117.729 119.950 -0.358 0.000 2.202 13 F HA 0.058 4.583 4.527 -0.003 0.000 0.301 13 F C 2.017 177.668 175.800 -0.248 0.000 1.082 13 F CA 1.233 58.889 58.000 -0.573 0.000 1.313 13 F CB -0.808 37.608 39.000 -0.974 0.000 1.024 13 F HN 0.473 nan 8.300 nan 0.000 0.495 14 A N 0.637 122.727 122.820 -1.217 0.000 1.897 14 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 14 A C 1.900 179.157 177.584 -0.545 0.000 1.181 14 A CA 1.680 53.218 52.037 -0.831 0.000 0.620 14 A CB -1.045 17.497 19.000 -0.762 0.000 0.821 14 A HN 0.407 nan 8.150 nan 0.000 0.443 15 D N -0.180 119.897 120.400 -0.538 0.000 2.123 15 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 15 D C 2.061 178.220 176.300 -0.235 0.000 0.992 15 D CA 1.440 55.151 54.000 -0.481 0.000 0.833 15 D CB -0.344 40.273 40.800 -0.305 0.000 0.954 15 D HN 0.190 nan 8.370 nan 0.000 0.455 16 V N 0.791 120.678 119.914 -0.046 0.000 2.261 16 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 16 V C 2.420 178.464 176.094 -0.084 0.000 1.047 16 V CA 1.314 63.682 62.300 0.113 0.000 1.015 16 V CB -0.391 31.642 31.823 0.350 0.000 0.642 16 V HN 0.155 nan 8.190 nan 0.000 0.446 17 I N 0.426 120.990 120.570 -0.010 0.000 2.315 17 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 17 I C 2.483 178.575 176.117 -0.042 0.000 1.117 17 I CA 1.972 63.265 61.300 -0.013 0.000 1.404 17 I CB -0.626 37.430 38.000 0.092 0.000 1.071 17 I HN 0.361 nan 8.210 nan 0.000 0.419 18 K N -0.444 119.914 120.400 -0.070 0.000 2.057 18 K HA -0.244 4.074 4.320 -0.003 0.000 0.207 18 K C 2.032 178.667 176.600 0.058 0.000 1.049 18 K CA 2.114 58.414 56.287 0.022 0.000 0.931 18 K CB -0.562 31.831 32.500 -0.179 0.000 0.714 18 K HN 0.537 nan 8.250 nan 0.000 0.440 19 H N -0.023 118.995 119.070 -0.086 0.000 2.436 19 H HA 0.066 4.620 4.556 -0.004 0.000 0.294 19 H C 2.152 177.188 175.328 -0.487 0.000 1.048 19 H CA 1.128 56.982 56.048 -0.323 0.000 1.353 19 H CB 0.121 29.680 29.762 -0.338 0.000 1.414 19 H HN 0.134 nan 8.280 nan 0.000 0.536 20 I N 0.337 120.619 120.570 -0.479 0.000 2.226 20 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 20 I C 2.235 178.230 176.117 -0.204 0.000 1.100 20 I CA 1.162 62.158 61.300 -0.508 0.000 1.374 20 I CB -0.304 37.284 38.000 -0.686 0.000 1.057 20 I HN 0.256 nan 8.210 nan 0.000 0.413 21 T N 1.508 116.022 114.554 -0.067 0.000 2.635 21 T HA -0.234 4.114 4.350 -0.003 0.000 0.267 21 T C 1.893 176.675 174.700 0.136 0.000 1.040 21 T CA 1.716 63.906 62.100 0.149 0.000 1.156 21 T CB -0.466 68.555 68.868 0.254 0.000 0.863 21 T HN 0.194 nan 8.240 nan 0.000 0.430 22 L N 1.680 122.934 121.223 0.052 0.000 2.013 22 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 22 L C 2.767 179.594 176.870 -0.072 0.000 1.073 22 L CA 2.662 57.439 54.840 -0.104 0.000 0.753 22 L CB -1.500 40.306 42.059 -0.421 0.000 0.890 22 L HN 0.514 nan 8.230 nan 0.000 0.432 23 T N -2.971 111.529 114.554 -0.090 0.000 2.759 23 T HA -0.197 4.151 4.350 -0.003 0.000 0.269 23 T C 2.025 176.750 174.700 0.043 0.000 1.042 23 T CA 1.134 63.221 62.100 -0.022 0.000 1.140 23 T CB -0.460 68.414 68.868 0.010 0.000 0.864 23 T HN 0.366 nan 8.240 nan 0.000 0.455 24 R N 0.880 121.425 120.500 0.075 0.000 2.090 24 R HA 0.238 4.576 4.340 -0.003 0.000 0.228 24 R C 2.615 179.039 176.300 0.207 0.000 1.110 24 R CA 0.746 56.942 56.100 0.160 0.000 0.973 24 R CB -0.840 29.593 30.300 0.221 0.000 0.869 24 R HN 0.446 nan 8.270 nan 0.000 0.440 25 L N 0.617 121.930 121.223 0.148 0.000 2.056 25 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 25 L C 2.493 179.454 176.870 0.151 0.000 1.078 25 L CA 1.128 56.030 54.840 0.105 0.000 0.749 25 L CB -0.507 41.573 42.059 0.035 0.000 0.901 25 L HN 0.100 nan 8.230 nan 0.000 0.433 26 L N -0.351 120.926 121.223 0.089 0.000 2.056 26 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 26 L C 2.906 179.815 176.870 0.065 0.000 1.078 26 L CA 1.129 55.999 54.840 0.049 0.000 0.749 26 L CB -0.741 41.298 42.059 -0.033 0.000 0.901 26 L HN 0.231 nan 8.230 nan 0.000 0.433 27 A N -0.734 122.139 122.820 0.088 0.000 1.940 27 A HA -0.294 4.024 4.320 -0.003 0.000 0.219 27 A C 2.183 179.869 177.584 0.169 0.000 1.176 27 A CA 1.788 53.874 52.037 0.081 0.000 0.631 27 A CB -0.825 18.244 19.000 0.113 0.000 0.814 27 A HN 0.498 nan 8.150 nan 0.000 0.446 28 Y N 0.095 120.497 120.300 0.170 0.000 2.184 28 Y HA -0.020 4.528 4.550 -0.004 0.000 0.290 28 Y C 1.951 178.010 175.900 0.265 0.000 1.129 28 Y CA 1.663 59.942 58.100 0.297 0.000 1.144 28 Y CB -0.242 38.340 38.460 0.203 0.000 0.995 28 Y HN 0.181 nan 8.280 nan 0.000 0.513 29 L N -0.221 121.141 121.223 0.231 0.000 2.141 29 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 29 L C 2.249 179.125 176.870 0.010 0.000 1.094 29 L CA 1.729 56.634 54.840 0.109 0.000 0.763 29 L CB -0.895 41.272 42.059 0.180 0.000 0.908 29 L HN 0.372 nan 8.230 nan 0.000 0.437 30 T N -5.096 109.448 114.554 -0.016 0.000 3.163 30 T HA -0.118 4.230 4.350 -0.003 0.000 0.260 30 T C 1.599 176.218 174.700 -0.136 0.000 1.156 30 T CA 0.379 62.438 62.100 -0.069 0.000 1.072 30 T CB -0.460 68.355 68.868 -0.089 0.000 0.937 30 T HN 0.340 nan 8.240 nan 0.000 0.528 31 H N 1.020 120.017 119.070 -0.122 0.000 2.423 31 H HA 0.181 4.735 4.556 -0.004 0.000 0.297 31 H C 1.101 176.365 175.328 -0.106 0.000 1.075 31 H CA 0.880 56.849 56.048 -0.133 0.000 1.342 31 H CB 0.189 29.814 29.762 -0.227 0.000 1.395 31 H HN 0.443 nan 8.280 nan 0.000 0.530 32 K N 1.909 122.312 120.400 0.006 0.000 2.258 32 K HA -0.016 4.302 4.320 -0.003 0.000 0.284 32 K C -0.465 176.139 176.600 0.007 0.000 1.051 32 K CA -0.261 56.027 56.287 0.002 0.000 0.923 32 K CB 0.660 33.160 32.500 -0.001 0.000 1.046 32 K HN -0.106 nan 8.250 nan 0.000 0.474 33 D N 4.315 124.721 120.400 0.010 0.000 2.994 33 D HA 0.076 4.714 4.640 -0.003 0.000 0.240 33 D C -0.969 175.342 176.300 0.019 0.000 1.195 33 D CA 0.119 54.126 54.000 0.010 0.000 0.957 33 D CB 0.063 40.867 40.800 0.008 0.000 1.105 33 D HN 0.220 nan 8.370 nan 0.000 0.477 34 K N 1.429 121.845 120.400 0.027 0.000 2.469 34 K HA 0.411 4.729 4.320 -0.003 0.000 0.254 34 K C -2.706 173.925 176.600 0.051 0.000 0.939 34 K CA -2.020 54.289 56.287 0.037 0.000 0.812 34 K CB 1.859 34.384 32.500 0.042 0.000 1.301 34 K HN 0.017 nan 8.250 nan 0.000 0.433 35 P HA 0.069 nan 4.420 nan 0.000 0.267 35 P C -0.563 176.803 177.300 0.110 0.000 1.200 35 P CA -0.468 62.680 63.100 0.079 0.000 0.772 35 P CB 0.536 32.283 31.700 0.077 0.000 0.855 36 L N 3.820 125.125 121.223 0.137 0.000 2.341 36 L HA 0.553 4.891 4.340 -0.003 0.000 0.278 36 L C -1.029 176.001 176.870 0.268 0.000 1.005 36 L CA -0.978 53.973 54.840 0.185 0.000 0.818 36 L CB 1.094 43.244 42.059 0.151 0.000 1.259 36 L HN 0.104 nan 8.230 nan 0.000 0.418 37 F N 5.334 125.353 119.950 0.115 0.000 2.420 37 F HA 0.338 4.864 4.527 -0.002 0.000 0.352 37 F C -1.232 174.683 175.800 0.193 0.000 1.108 37 F CA -0.329 57.742 58.000 0.119 0.000 1.162 37 F CB 0.535 39.551 39.000 0.027 0.000 1.118 37 F HN 0.520 nan 8.300 nan 0.000 0.510 38 Y N 8.068 128.146 120.300 -0.369 0.000 2.328 38 Y HA 0.578 5.125 4.550 -0.004 0.000 0.333 38 Y C -1.922 173.646 175.900 -0.553 0.000 0.958 38 Y CA -1.261 56.645 58.100 -0.325 0.000 1.167 38 Y CB 1.142 39.542 38.460 -0.100 0.000 1.151 38 Y HN 0.628 nan 8.280 nan 0.000 0.470 39 L N 6.349 126.978 121.223 -0.989 0.000 2.325 39 L HA 0.542 4.880 4.340 -0.003 0.000 0.281 39 L C -1.241 175.331 176.870 -0.495 0.000 1.004 39 L CA -0.342 54.085 54.840 -0.687 0.000 0.823 39 L CB 1.580 43.313 42.059 -0.542 0.000 1.236 39 L HN 0.681 nan 8.230 nan 0.000 0.415 40 E N 2.354 122.416 120.200 -0.230 0.000 2.151 40 E HA 0.286 4.633 4.350 -0.003 0.000 0.275 40 E C 0.294 176.962 176.600 0.114 0.000 0.936 40 E CA 0.145 56.555 56.400 0.017 0.000 0.777 40 E CB 1.514 31.321 29.700 0.179 0.000 1.108 40 E HN 0.786 nan 8.360 nan 0.000 0.401 41 T N -0.572 114.063 114.554 0.135 0.000 3.014 41 T HA -0.034 4.313 4.350 -0.003 0.000 0.263 41 T C 0.486 175.131 174.700 -0.092 0.000 1.078 41 T CA 0.658 62.785 62.100 0.045 0.000 1.135 41 T CB -0.061 68.855 68.868 0.080 0.000 0.895 41 T HN 0.409 nan 8.240 nan 0.000 0.480 42 H N 0.369 119.525 119.070 0.143 0.000 2.488 42 H HA 0.560 5.115 4.556 -0.003 0.000 0.237 42 H C 0.528 175.978 175.328 0.203 0.000 1.395 42 H CA -0.558 55.580 56.048 0.150 0.000 1.491 42 H CB 1.121 30.944 29.762 0.102 0.000 1.567 42 H HN 0.063 nan 8.280 nan 0.000 0.508 43 S N 0.877 116.755 115.700 0.297 0.000 2.461 43 S HA 0.123 4.591 4.470 -0.003 0.000 0.228 43 S C 1.629 176.410 174.600 0.301 0.000 1.005 43 S CA 0.519 58.901 58.200 0.303 0.000 0.942 43 S CB 0.031 63.385 63.200 0.257 0.000 0.776 43 S HN 1.019 nan 8.310 nan 0.000 0.514 44 G N 2.568 111.538 108.800 0.284 0.000 2.575 44 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.267 44 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.267 44 G C 0.506 175.521 174.900 0.191 0.000 1.264 44 G CA 0.314 45.578 45.100 0.273 0.000 0.935 44 G HN 0.534 nan 8.290 nan 0.000 0.568 45 R N 0.584 121.137 120.500 0.089 0.000 2.300 45 R HA 0.456 4.794 4.340 -0.003 0.000 0.199 45 R C 1.972 178.179 176.300 -0.156 0.000 0.920 45 R CA 1.102 57.165 56.100 -0.062 0.000 1.046 45 R CB 0.058 30.215 30.300 -0.237 0.000 0.984 45 R HN 2.484 nan 8.270 nan 0.000 0.493 46 G N 1.821 110.542 108.800 -0.131 0.000 2.358 46 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.224 46 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.224 46 G C 0.229 175.036 174.900 -0.156 0.000 1.073 46 G CA 0.251 45.331 45.100 -0.034 0.000 0.635 46 G HN 0.502 nan 8.290 nan 0.000 0.509 47 I N -3.288 117.012 120.570 -0.449 0.000 2.769 47 I HA 0.806 4.974 4.170 -0.003 0.000 0.298 47 I C -1.315 174.360 176.117 -0.736 0.000 1.128 47 I CA -1.754 59.310 61.300 -0.395 0.000 1.031 47 I CB 2.019 39.886 38.000 -0.221 0.000 1.235 47 I HN -0.016 nan 8.210 nan 0.000 0.423 48 Y N 2.208 122.445 120.300 -0.105 0.000 2.338 48 Y HA 0.369 4.917 4.550 -0.004 0.000 0.333 48 Y C -0.571 174.947 175.900 -0.637 0.000 0.968 48 Y CA -0.647 57.297 58.100 -0.260 0.000 1.123 48 Y CB 1.412 39.806 38.460 -0.110 0.000 1.165 48 Y HN 0.553 nan 8.280 nan 0.000 0.452 49 D N 3.816 123.761 120.400 -0.758 0.000 2.336 49 D HA 0.148 4.786 4.640 -0.003 0.000 0.249 49 D C 0.465 176.420 176.300 -0.576 0.000 1.213 49 D CA 0.195 53.516 54.000 -1.133 0.000 0.870 49 D CB 1.048 41.393 40.800 -0.758 0.000 1.076 49 D HN 0.682 nan 8.370 nan 0.000 0.483 50 L N 3.034 123.916 121.223 -0.569 0.000 2.552 50 L HA 0.036 4.374 4.340 -0.003 0.000 0.227 50 L C 1.616 178.325 176.870 -0.267 0.000 1.146 50 L CA 0.584 55.160 54.840 -0.440 0.000 0.858 50 L CB 0.022 41.642 42.059 -0.732 0.000 0.969 50 L HN 0.221 nan 8.230 nan 0.000 0.451 51 K N -0.455 119.799 120.400 -0.244 0.000 2.373 51 K HA 0.045 4.363 4.320 -0.003 0.000 0.202 51 K C 0.126 176.671 176.600 -0.092 0.000 1.025 51 K CA -0.280 55.935 56.287 -0.120 0.000 1.115 51 K CB 0.296 32.742 32.500 -0.089 0.000 0.858 51 K HN 0.242 nan 8.250 nan 0.000 0.525 52 D N 0.466 120.791 120.400 -0.125 0.000 2.414 52 D HA 0.067 4.705 4.640 -0.003 0.000 0.251 52 D C 0.005 176.274 176.300 -0.052 0.000 1.252 52 D CA -0.107 53.842 54.000 -0.085 0.000 0.999 52 D CB 0.770 41.505 40.800 -0.108 0.000 1.093 52 D HN -0.212 nan 8.370 nan 0.000 0.515 59 E N 3.228 123.423 120.200 -0.009 0.000 2.346 59 E HA 0.116 4.464 4.350 -0.003 0.000 0.317 59 E C 0.993 177.510 176.600 -0.137 0.000 1.404 59 E CA -0.169 56.212 56.400 -0.033 0.000 1.534 59 E CB 0.324 29.947 29.700 -0.128 0.000 1.309 59 E HN 0.585 nan 8.360 nan 0.000 0.499 60 E N 0.173 120.364 120.200 -0.014 0.000 2.265 60 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 60 E C 1.534 178.109 176.600 -0.042 0.000 0.996 60 E CA 0.850 57.241 56.400 -0.015 0.000 0.832 60 E CB -0.082 29.651 29.700 0.055 0.000 0.756 60 E HN 0.631 nan 8.360 nan 0.000 0.491 61 Y N 0.880 121.139 120.300 -0.069 0.000 2.315 61 Y HA -0.129 4.419 4.550 -0.003 0.000 0.288 61 Y C 1.647 177.543 175.900 -0.006 0.000 1.154 61 Y CA 0.904 58.952 58.100 -0.086 0.000 1.229 61 Y CB -0.360 38.022 38.460 -0.129 0.000 0.980 61 Y HN -0.189 nan 8.280 nan 0.000 0.540 62 K N 0.551 120.521 120.400 -0.716 0.000 2.286 62 K HA -0.170 4.148 4.320 -0.003 0.000 0.203 62 K C 1.198 177.745 176.600 -0.088 0.000 1.045 62 K CA 1.845 57.879 56.287 -0.422 0.000 0.935 62 K CB -0.157 32.087 32.500 -0.427 0.000 0.737 62 K HN 0.595 nan 8.250 nan 0.000 0.460 63 E N -0.891 119.283 120.200 -0.044 0.000 2.538 63 E HA 0.069 4.417 4.350 -0.003 0.000 0.207 63 E C 0.930 177.577 176.600 0.079 0.000 1.002 63 E CA -0.264 56.166 56.400 0.049 0.000 0.952 63 E CB 1.163 30.861 29.700 -0.003 0.000 1.031 63 E HN 0.351 nan 8.360 nan 0.000 0.476 64 G N 1.080 109.942 108.800 0.103 0.000 2.560 64 G HA2 0.004 3.962 3.960 -0.003 0.000 0.212 64 G HA3 0.004 3.962 3.960 -0.003 0.000 0.212 64 G C 0.998 176.123 174.900 0.374 0.000 2.038 64 G CA -0.270 44.901 45.100 0.118 0.000 0.728 64 G HN 0.100 nan 8.290 nan 0.000 0.784 65 I N 1.535 122.265 120.570 0.266 0.000 2.264 65 I HA -0.124 4.044 4.170 -0.003 0.000 0.248 65 I C 2.146 178.480 176.117 0.362 0.000 1.111 65 I CA 1.524 63.038 61.300 0.356 0.000 1.382 65 I CB -0.482 37.687 38.000 0.282 0.000 1.060 65 I HN 0.294 nan 8.210 nan 0.000 0.418 66 N N 0.553 119.447 118.700 0.324 0.000 2.069 66 N HA -0.116 4.622 4.740 -0.003 0.000 0.191 66 N C -0.877 174.803 175.510 0.283 0.000 1.031 66 N CA 1.991 55.240 53.050 0.331 0.000 0.852 66 N CB -1.174 37.459 38.487 0.244 0.000 1.018 66 N HN 0.264 nan 8.380 nan 0.000 0.423 67 P HA -0.063 nan 4.420 nan 0.000 0.218 67 P C 1.439 178.715 177.300 -0.041 0.000 1.149 67 P CA 0.707 63.909 63.100 0.169 0.000 0.817 67 P CB 0.134 31.991 31.700 0.261 0.000 0.785 68 V N -0.668 119.183 119.914 -0.106 0.000 2.323 68 V HA -0.177 3.941 4.120 -0.003 0.000 0.244 68 V C 2.195 178.267 176.094 -0.036 0.000 1.041 68 V CA 1.448 63.535 62.300 -0.354 0.000 1.025 68 V CB -1.320 30.468 31.823 -0.059 0.000 0.656 68 V HN 0.283 nan 8.190 nan 0.000 0.451 69 W N 0.500 121.806 121.300 0.010 0.000 2.355 69 W HA -0.162 4.496 4.660 -0.003 0.000 0.309 69 W C 2.094 178.628 176.519 0.025 0.000 1.206 69 W CA 1.507 58.881 57.345 0.049 0.000 1.284 69 W CB -0.258 29.265 29.460 0.104 0.000 1.145 69 W HN 0.217 nan 8.180 nan 0.000 0.502 70 L N 0.436 121.700 121.223 0.069 0.000 2.079 70 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 70 L C 1.490 178.287 176.870 -0.121 0.000 1.081 70 L CA 1.665 56.471 54.840 -0.056 0.000 0.752 70 L CB -0.849 41.261 42.059 0.086 0.000 0.896 70 L HN -0.157 nan 8.230 nan 0.000 0.433 71 D N -0.494 119.857 120.400 -0.082 0.000 2.395 71 D HA -0.016 4.622 4.640 -0.003 0.000 0.226 71 D C 1.869 178.093 176.300 -0.128 0.000 1.146 71 D CA -0.078 53.889 54.000 -0.054 0.000 0.830 71 D CB 0.242 41.114 40.800 0.119 0.000 0.958 71 D HN 0.215 nan 8.370 nan 0.000 0.501 72 R N 0.089 120.460 120.500 -0.215 0.000 2.152 72 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 72 R C 0.878 177.090 176.300 -0.146 0.000 1.117 72 R CA 0.854 56.833 56.100 -0.201 0.000 0.981 72 R CB -0.283 29.836 30.300 -0.301 0.000 0.870 72 R HN 0.051 nan 8.270 nan 0.000 0.451 73 E N 0.841 120.956 120.200 -0.142 0.000 2.478 73 E HA -0.018 4.330 4.350 -0.003 0.000 0.198 73 E C 0.481 177.043 176.600 -0.065 0.000 1.046 73 E CA 0.397 56.740 56.400 -0.095 0.000 0.870 73 E CB -0.026 29.618 29.700 -0.093 0.000 0.818 73 E HN 0.494 nan 8.360 nan 0.000 0.527 74 N N 0.248 118.909 118.700 -0.065 0.000 2.203 74 N HA 0.109 4.847 4.740 -0.003 0.000 0.207 74 N C 0.189 175.659 175.510 -0.066 0.000 1.130 74 N CA 0.009 53.032 53.050 -0.045 0.000 0.861 74 N CB 1.183 39.658 38.487 -0.020 0.000 1.005 74 N HN 0.098 nan 8.380 nan 0.000 0.507 75 L N 1.842 122.996 121.223 -0.116 0.000 2.375 75 L HA 0.367 4.705 4.340 -0.003 0.000 0.271 75 L C -1.903 174.917 176.870 -0.083 0.000 1.107 75 L CA -1.594 53.105 54.840 -0.235 0.000 0.806 75 L CB 0.330 42.133 42.059 -0.425 0.000 1.146 75 L HN -0.208 nan 8.230 nan 0.000 0.447 76 P HA 0.011 nan 4.420 nan 0.000 0.269 76 P C 0.492 177.923 177.300 0.219 0.000 1.215 76 P CA -0.275 62.896 63.100 0.118 0.000 0.780 76 P CB 0.641 32.453 31.700 0.186 0.000 0.898 77 S N 1.691 117.482 115.700 0.151 0.000 2.440 77 S HA -0.157 4.311 4.470 -0.003 0.000 0.238 77 S C 1.695 176.400 174.600 0.174 0.000 1.010 77 S CA 0.938 59.225 58.200 0.145 0.000 0.972 77 S CB -1.156 62.099 63.200 0.092 0.000 0.774 77 S HN 0.377 nan 8.310 nan 0.000 0.501 78 L N -0.680 120.653 121.223 0.183 0.000 2.349 78 L HA -0.012 4.325 4.340 -0.003 0.000 0.220 78 L C 1.768 178.667 176.870 0.047 0.000 1.130 78 L CA 1.192 56.084 54.840 0.087 0.000 0.791 78 L CB -0.566 41.488 42.059 -0.008 0.000 0.918 78 L HN 0.334 nan 8.230 nan 0.000 0.444 79 F N -0.987 119.008 119.950 0.076 0.000 2.789 79 F HA 0.004 4.529 4.527 -0.003 0.000 0.300 79 F C 2.021 177.931 175.800 0.183 0.000 1.132 79 F CA 0.012 58.095 58.000 0.139 0.000 1.404 79 F CB -0.089 38.993 39.000 0.136 0.000 1.114 79 F HN -0.051 nan 8.300 nan 0.000 0.584 80 L N -0.116 121.276 121.223 0.281 0.000 2.012 80 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 80 L C 2.203 179.195 176.870 0.204 0.000 1.073 80 L CA 1.579 56.544 54.840 0.208 0.000 0.748 80 L CB -0.518 41.624 42.059 0.138 0.000 0.891 80 L HN 0.072 nan 8.230 nan 0.000 0.431 81 E N -1.079 119.233 120.200 0.186 0.000 2.072 81 E HA -0.237 4.111 4.350 -0.003 0.000 0.191 81 E C 1.864 178.626 176.600 0.270 0.000 0.985 81 E CA 1.118 57.624 56.400 0.176 0.000 0.801 81 E CB -0.331 29.448 29.700 0.132 0.000 0.750 81 E HN 0.384 nan 8.360 nan 0.000 0.452 82 Y N 1.139 121.538 120.300 0.165 0.000 2.070 82 Y HA -0.236 4.311 4.550 -0.004 0.000 0.280 82 Y C 1.854 177.972 175.900 0.363 0.000 1.148 82 Y CA 1.407 59.651 58.100 0.241 0.000 1.125 82 Y CB -0.258 38.280 38.460 0.130 0.000 0.975 82 Y HN -0.016 nan 8.280 nan 0.000 0.492 83 I N 0.407 121.161 120.570 0.307 0.000 2.208 83 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 83 I C 2.695 178.945 176.117 0.222 0.000 1.097 83 I CA 2.000 63.454 61.300 0.256 0.000 1.363 83 I CB -1.873 36.305 38.000 0.297 0.000 1.051 83 I HN 0.459 nan 8.210 nan 0.000 0.413 84 S N 0.646 116.455 115.700 0.181 0.000 2.382 84 S HA -0.109 4.359 4.470 -0.003 0.000 0.228 84 S C 2.072 176.726 174.600 0.090 0.000 1.027 84 S CA 1.234 59.511 58.200 0.128 0.000 0.991 84 S CB -0.993 62.261 63.200 0.091 0.000 0.823 84 S HN 0.241 nan 8.310 nan 0.000 0.469 85 V N 1.964 121.928 119.914 0.084 0.000 2.358 85 V HA -0.072 4.046 4.120 -0.003 0.000 0.246 85 V C 2.445 178.465 176.094 -0.123 0.000 1.047 85 V CA 1.731 64.025 62.300 -0.009 0.000 1.035 85 V CB -0.754 31.034 31.823 -0.058 0.000 0.658 85 V HN 0.483 nan 8.190 nan 0.000 0.452 86 I N -0.145 120.333 120.570 -0.153 0.000 2.315 86 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 86 I C 2.538 178.525 176.117 -0.216 0.000 1.117 86 I CA 1.637 62.759 61.300 -0.295 0.000 1.404 86 I CB -0.378 37.432 38.000 -0.317 0.000 1.071 86 I HN 0.239 nan 8.210 nan 0.000 0.419 87 K N 0.713 121.175 120.400 0.103 0.000 2.032 87 K HA -0.278 4.040 4.320 -0.003 0.000 0.209 87 K C 2.262 178.904 176.600 0.070 0.000 1.048 87 K CA 1.660 58.096 56.287 0.247 0.000 0.927 87 K CB -0.126 32.548 32.500 0.290 0.000 0.712 87 K HN 0.295 nan 8.250 nan 0.000 0.441 88 Q N 0.610 120.428 119.800 0.030 0.000 2.050 88 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 88 Q C 2.139 178.135 176.000 -0.006 0.000 0.980 88 Q CA 1.628 57.445 55.803 0.024 0.000 0.840 88 Q CB -0.095 28.672 28.738 0.049 0.000 0.898 88 Q HN 0.486 nan 8.270 nan 0.000 0.424 89 I N 0.808 121.324 120.570 -0.090 0.000 2.493 89 I HA -0.131 4.037 4.170 -0.003 0.000 0.254 89 I C 0.140 176.121 176.117 -0.227 0.000 1.160 89 I CA 0.398 61.551 61.300 -0.245 0.000 1.445 89 I CB 0.160 37.786 38.000 -0.623 0.000 1.086 89 I HN 0.137 nan 8.210 nan 0.000 0.433 90 N N 0.921 119.518 118.700 -0.171 0.000 2.479 90 N HA 0.183 4.921 4.740 -0.003 0.000 0.285 90 N C 0.799 176.278 175.510 -0.051 0.000 1.075 90 N CA -0.247 52.727 53.050 -0.127 0.000 0.967 90 N CB 1.986 40.367 38.487 -0.175 0.000 1.137 90 N HN 0.166 nan 8.380 nan 0.000 0.472 91 L N 1.216 122.416 121.223 -0.039 0.000 2.093 91 L HA -0.167 4.170 4.340 -0.003 0.000 0.208 91 L C 0.813 177.699 176.870 0.027 0.000 1.085 91 L CA 1.162 55.993 54.840 -0.013 0.000 0.755 91 L CB -0.263 41.784 42.059 -0.019 0.000 0.904 91 L HN 0.633 nan 8.230 nan 0.000 0.435 92 N N -2.612 116.121 118.700 0.055 0.000 3.566 92 N HA 0.025 4.762 4.740 -0.003 0.000 0.354 92 N C 0.524 176.149 175.510 0.192 0.000 1.632 92 N CA 0.121 53.230 53.050 0.098 0.000 0.690 92 N CB 0.044 38.577 38.487 0.076 0.000 2.273 92 N HN -0.163 nan 8.380 nan 0.000 0.643 93 S N -2.018 113.812 115.700 0.217 0.000 2.558 93 S HA 0.140 4.608 4.470 -0.003 0.000 0.217 93 S C -0.090 174.788 174.600 0.462 0.000 0.975 93 S CA -0.159 58.261 58.200 0.366 0.000 0.912 93 S CB -0.977 62.333 63.200 0.183 0.000 0.776 93 S HN 0.593 nan 8.310 nan 0.000 0.526 94 T N 3.492 118.202 114.554 0.260 0.000 2.780 94 T HA 0.441 4.789 4.350 -0.003 0.000 0.294 94 T C -0.461 174.282 174.700 0.071 0.000 0.949 94 T CA -0.587 61.633 62.100 0.199 0.000 1.074 94 T CB 1.075 70.015 68.868 0.120 0.000 0.910 94 T HN 0.094 nan 8.240 nan 0.000 0.501 95 L N 3.722 124.938 121.223 -0.011 0.000 2.456 95 L HA 0.236 4.574 4.340 -0.003 0.000 0.277 95 L C 1.106 177.856 176.870 -0.200 0.000 1.124 95 L CA 0.719 55.406 54.840 -0.256 0.000 0.880 95 L CB 0.250 42.117 42.059 -0.319 0.000 1.192 95 L HN 0.746 nan 8.230 nan 0.000 0.463 96 S N 2.979 118.581 115.700 -0.164 0.000 2.564 96 S HA 0.257 4.725 4.470 -0.003 0.000 0.231 96 S C -0.347 174.139 174.600 -0.189 0.000 1.067 96 S CA 0.205 58.339 58.200 -0.110 0.000 0.908 96 S CB 0.266 63.497 63.200 0.053 0.000 0.809 96 S HN 0.437 nan 8.310 nan 0.000 0.491 97 Y N 0.173 120.310 120.300 -0.272 0.000 2.462 97 Y HA 0.539 5.087 4.550 -0.004 0.000 0.346 97 Y C -1.055 174.699 175.900 -0.242 0.000 0.976 97 Y CA -1.156 56.789 58.100 -0.257 0.000 1.044 97 Y CB 1.428 39.710 38.460 -0.297 0.000 1.230 97 Y HN 0.130 nan 8.280 nan 0.000 0.455 98 Y N 5.916 126.101 120.300 -0.192 0.000 2.364 98 Y HA 0.552 5.100 4.550 -0.003 0.000 0.340 98 Y C -2.723 173.143 175.900 -0.058 0.000 0.975 98 Y CA -3.001 55.017 58.100 -0.137 0.000 1.089 98 Y CB 1.643 40.052 38.460 -0.086 0.000 1.192 98 Y HN 0.331 nan 8.280 nan 0.000 0.454 99 P HA 0.264 nan 4.420 nan 0.000 0.278 99 P C -0.215 176.899 177.300 -0.310 0.000 1.238 99 P CA -0.114 62.559 63.100 -0.712 0.000 0.794 99 P CB 1.155 32.135 31.700 -1.200 0.000 0.955 100 G N 0.332 109.170 108.800 0.063 0.000 2.547 100 G HA2 0.298 4.256 3.960 -0.003 0.000 0.291 100 G HA3 0.298 4.256 3.960 -0.003 0.000 0.291 100 G C 1.208 176.223 174.900 0.191 0.000 1.211 100 G CA -0.112 45.203 45.100 0.358 0.000 0.950 100 G HN 0.485 nan 8.290 nan 0.000 0.504 101 S N 0.069 115.964 115.700 0.325 0.000 2.387 101 S HA -0.116 4.352 4.470 -0.003 0.000 0.230 101 S C -0.158 174.597 174.600 0.258 0.000 1.035 101 S CA 1.753 60.139 58.200 0.310 0.000 1.014 101 S CB -1.119 62.355 63.200 0.457 0.000 0.836 101 S HN 0.350 nan 8.310 nan 0.000 0.466 102 P HA -0.059 nan 4.420 nan 0.000 0.217 102 P C 1.234 178.575 177.300 0.068 0.000 1.150 102 P CA 0.988 64.198 63.100 0.183 0.000 0.832 102 P CB -0.216 31.593 31.700 0.182 0.000 0.787 103 Y N -1.068 119.182 120.300 -0.083 0.000 2.242 103 Y HA -0.188 4.360 4.550 -0.003 0.000 0.291 103 Y C 1.989 177.733 175.900 -0.260 0.000 1.137 103 Y CA 1.450 59.426 58.100 -0.207 0.000 1.181 103 Y CB -0.737 37.520 38.460 -0.338 0.000 0.989 103 Y HN -0.190 nan 8.280 nan 0.000 0.527 104 F N -0.394 119.548 119.950 -0.014 0.000 2.102 104 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 104 F C 2.575 178.263 175.800 -0.186 0.000 1.105 104 F CA 1.405 59.344 58.000 -0.101 0.000 1.239 104 F CB -1.209 37.711 39.000 -0.134 0.000 0.991 104 F HN 0.095 nan 8.300 nan 0.000 0.474 105 A N 0.256 123.028 122.820 -0.082 0.000 1.902 105 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 105 A C 2.235 179.662 177.584 -0.263 0.000 1.181 105 A CA 1.607 53.432 52.037 -0.354 0.000 0.623 105 A CB -1.149 17.357 19.000 -0.823 0.000 0.818 105 A HN 0.402 nan 8.150 nan 0.000 0.443 106 I N 0.031 120.487 120.570 -0.189 0.000 2.361 106 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 106 I C 2.245 178.321 176.117 -0.069 0.000 1.133 106 I CA 0.963 62.191 61.300 -0.120 0.000 1.413 106 I CB -0.357 37.560 38.000 -0.139 0.000 1.073 106 I HN 0.386 nan 8.210 nan 0.000 0.424 107 N N 0.326 118.944 118.700 -0.137 0.000 2.171 107 N HA -0.161 4.577 4.740 -0.003 0.000 0.184 107 N C 1.791 177.229 175.510 -0.120 0.000 1.021 107 N CA 1.250 54.207 53.050 -0.154 0.000 0.854 107 N CB -0.001 38.384 38.487 -0.170 0.000 0.994 107 N HN 0.506 nan 8.380 nan 0.000 0.426 108 Q N 0.043 119.786 119.800 -0.094 0.000 2.376 108 Q HA 0.188 4.526 4.340 -0.003 0.000 0.206 108 Q C 0.599 176.542 176.000 -0.093 0.000 0.921 108 Q CA 0.044 55.798 55.803 -0.081 0.000 0.911 108 Q CB 0.584 29.289 28.738 -0.054 0.000 1.032 108 Q HN 0.266 nan 8.270 nan 0.000 0.510 109 L N 0.720 121.874 121.223 -0.115 0.000 2.479 109 L HA 0.215 4.553 4.340 -0.003 0.000 0.248 109 L C 0.238 177.074 176.870 -0.058 0.000 1.205 109 L CA -0.122 54.663 54.840 -0.093 0.000 0.817 109 L CB 0.497 42.482 42.059 -0.123 0.000 1.162 109 L HN 0.016 nan 8.230 nan 0.000 0.486 110 R N -1.116 119.365 120.500 -0.030 0.000 2.902 110 R HA 0.250 4.588 4.340 -0.003 0.000 0.258 110 R C 1.062 177.364 176.300 0.003 0.000 1.071 110 R CA -0.192 55.897 56.100 -0.018 0.000 1.024 110 R CB 1.387 31.678 30.300 -0.015 0.000 1.184 110 R HN 0.685 nan 8.270 nan 0.000 0.492 111 S N 0.093 115.797 115.700 0.006 0.000 2.419 111 S HA -0.267 4.201 4.470 -0.003 0.000 0.235 111 S C 1.549 176.169 174.600 0.034 0.000 1.019 111 S CA 1.520 59.731 58.200 0.019 0.000 0.982 111 S CB -0.366 62.844 63.200 0.016 0.000 0.789 111 S HN 0.761 nan 8.310 nan 0.000 0.490 112 Q N 0.846 120.666 119.800 0.033 0.000 2.435 112 Q HA 0.090 4.428 4.340 -0.003 0.000 0.207 112 Q C -0.260 175.784 176.000 0.073 0.000 0.956 112 Q CA 0.496 56.328 55.803 0.048 0.000 0.917 112 Q CB -0.283 28.477 28.738 0.038 0.000 0.997 112 Q HN 0.434 nan 8.270 nan 0.000 0.497 113 D N 1.489 121.934 120.400 0.075 0.000 2.423 113 D HA 0.251 4.889 4.640 -0.003 0.000 0.255 113 D C -0.668 175.727 176.300 0.160 0.000 1.174 113 D CA -0.318 53.750 54.000 0.112 0.000 1.008 113 D CB 0.958 41.808 40.800 0.084 0.000 1.101 113 D HN 0.073 nan 8.370 nan 0.000 0.516 114 R N 0.402 121.045 120.500 0.239 0.000 2.502 114 R HA 0.405 4.743 4.340 -0.003 0.000 0.300 114 R C -1.570 174.941 176.300 0.353 0.000 0.984 114 R CA -0.635 55.665 56.100 0.333 0.000 0.882 114 R CB 0.500 31.048 30.300 0.412 0.000 1.180 114 R HN 0.150 nan 8.270 nan 0.000 0.444 115 L N 4.663 126.070 121.223 0.306 0.000 2.295 115 L HA 0.427 4.765 4.340 -0.003 0.000 0.285 115 L C -0.938 176.144 176.870 0.354 0.000 1.035 115 L CA -0.440 54.575 54.840 0.291 0.000 0.806 115 L CB 1.283 43.455 42.059 0.188 0.000 1.214 115 L HN 0.555 nan 8.230 nan 0.000 0.426 116 Y N 4.170 124.538 120.300 0.113 0.000 2.332 116 Y HA 0.658 5.205 4.550 -0.004 0.000 0.326 116 Y C -1.173 174.778 175.900 0.085 0.000 0.978 116 Y CA -0.710 57.483 58.100 0.155 0.000 1.205 116 Y CB 1.108 39.679 38.460 0.186 0.000 1.131 116 Y HN 0.410 nan 8.280 nan 0.000 0.462 117 L N 6.189 127.493 121.223 0.135 0.000 2.313 117 L HA 0.577 4.915 4.340 -0.003 0.000 0.283 117 L C -0.979 176.000 176.870 0.182 0.000 1.013 117 L CA -0.757 54.191 54.840 0.180 0.000 0.816 117 L CB 1.473 43.623 42.059 0.153 0.000 1.236 117 L HN 0.625 nan 8.230 nan 0.000 0.419 118 C N 2.174 121.610 119.300 0.226 0.000 2.417 118 C HA 0.721 5.178 4.460 -0.003 0.000 0.324 118 C C 0.001 175.112 174.990 0.201 0.000 1.240 118 C CA -0.479 58.667 59.018 0.213 0.000 1.632 118 C CB 1.182 29.033 27.740 0.185 0.000 2.241 118 C HN 0.747 nan 8.230 nan 0.000 0.499 119 E N 1.416 121.759 120.200 0.239 0.000 2.291 119 E HA 0.450 4.798 4.350 -0.003 0.000 0.276 119 E C -0.411 176.364 176.600 0.293 0.000 0.896 119 E CA -0.599 55.958 56.400 0.261 0.000 0.774 119 E CB 1.147 31.037 29.700 0.316 0.000 1.227 119 E HN 0.408 nan 8.360 nan 0.000 0.413 120 L N 3.725 125.094 121.223 0.243 0.000 2.162 120 L HA 0.257 4.595 4.340 -0.003 0.000 0.205 120 L C 0.479 177.557 176.870 0.346 0.000 1.086 120 L CA 1.217 56.202 54.840 0.241 0.000 0.778 120 L CB -0.491 41.645 42.059 0.128 0.000 0.928 120 L HN 0.786 nan 8.230 nan 0.000 0.446 121 H N 0.956 120.156 119.070 0.217 0.000 2.767 121 H HA 0.103 4.657 4.556 -0.003 0.000 0.316 121 H C -1.577 173.816 175.328 0.108 0.000 1.059 121 H CA -1.382 54.775 56.048 0.182 0.000 1.461 121 H CB 1.065 30.921 29.762 0.156 0.000 1.475 121 H HN 0.020 nan 8.280 nan 0.000 0.531 122 P HA -0.157 nan 4.420 nan 0.000 0.217 122 P C 1.118 178.536 177.300 0.198 0.000 1.150 122 P CA 1.324 64.419 63.100 -0.009 0.000 0.832 122 P CB 0.293 31.999 31.700 0.010 0.000 0.787 123 T N 0.374 115.208 114.554 0.466 0.000 2.737 123 T HA -0.100 4.248 4.350 -0.003 0.000 0.265 123 T C 1.716 176.578 174.700 0.270 0.000 1.038 123 T CA 1.245 63.512 62.100 0.278 0.000 1.144 123 T CB -0.487 68.551 68.868 0.284 0.000 0.866 123 T HN 0.155 nan 8.240 nan 0.000 0.434 124 E N 0.747 121.107 120.200 0.268 0.000 2.051 124 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 124 E C 1.887 178.620 176.600 0.223 0.000 0.991 124 E CA 1.112 57.651 56.400 0.232 0.000 0.799 124 E CB -0.696 29.099 29.700 0.158 0.000 0.748 124 E HN 0.675 nan 8.360 nan 0.000 0.449 125 Y N 2.197 122.535 120.300 0.064 0.000 2.165 125 Y HA -0.246 4.301 4.550 -0.004 0.000 0.286 125 Y C 1.733 177.607 175.900 -0.044 0.000 1.155 125 Y CA 2.141 60.225 58.100 -0.027 0.000 1.164 125 Y CB -0.558 37.761 38.460 -0.236 0.000 0.978 125 Y HN 0.064 nan 8.280 nan 0.000 0.513 126 N N -0.911 117.678 118.700 -0.186 0.000 2.223 126 N HA -0.169 4.569 4.740 -0.003 0.000 0.185 126 N C 1.398 176.702 175.510 -0.344 0.000 1.016 126 N CA 1.355 54.197 53.050 -0.347 0.000 0.863 126 N CB -0.342 37.990 38.487 -0.259 0.000 0.983 126 N HN 0.265 nan 8.380 nan 0.000 0.429 127 F N 0.460 120.312 119.950 -0.162 0.000 2.206 127 F HA 0.007 4.532 4.527 -0.003 0.000 0.298 127 F C 1.932 177.628 175.800 -0.173 0.000 1.090 127 F CA 0.377 58.287 58.000 -0.151 0.000 1.323 127 F CB -0.371 38.550 39.000 -0.132 0.000 1.028 127 F HN 0.023 nan 8.300 nan 0.000 0.492 128 L N -0.012 121.217 121.223 0.010 0.000 2.191 128 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 128 L C 1.873 178.672 176.870 -0.119 0.000 1.103 128 L CA 1.537 56.353 54.840 -0.040 0.000 0.769 128 L CB -0.713 41.341 42.059 -0.008 0.000 0.908 128 L HN 0.119 nan 8.230 nan 0.000 0.438 129 L N -0.808 120.255 121.223 -0.267 0.000 2.353 129 L HA -0.147 4.191 4.340 -0.003 0.000 0.220 129 L C 1.876 178.638 176.870 -0.179 0.000 1.133 129 L CA 0.657 55.343 54.840 -0.257 0.000 0.798 129 L CB -0.555 41.280 42.059 -0.373 0.000 0.922 129 L HN 0.196 nan 8.230 nan 0.000 0.445 130 K N -0.201 120.115 120.400 -0.141 0.000 2.404 130 K HA 0.215 4.533 4.320 -0.003 0.000 0.194 130 K C 0.599 177.120 176.600 -0.130 0.000 1.023 130 K CA -0.040 56.168 56.287 -0.131 0.000 1.094 130 K CB 0.292 32.745 32.500 -0.077 0.000 0.841 130 K HN 0.202 nan 8.250 nan 0.000 0.523 131 L N 4.404 125.572 121.223 -0.092 0.000 2.490 131 L HA 0.046 4.384 4.340 -0.003 0.000 0.274 131 L C -1.819 174.932 176.870 -0.198 0.000 1.201 131 L CA -0.879 53.914 54.840 -0.078 0.000 0.869 131 L CB -0.083 41.978 42.059 0.004 0.000 1.123 131 L HN -0.080 nan 8.230 nan 0.000 0.484 132 P HA 0.056 nan 4.420 nan 0.000 0.269 132 P C -0.142 176.835 177.300 -0.539 0.000 1.209 132 P CA 0.016 62.781 63.100 -0.558 0.000 0.776 132 P CB 0.533 31.741 31.700 -0.821 0.000 0.876 133 H N 0.375 119.109 119.070 -0.560 0.000 2.648 133 H HA 0.084 4.638 4.556 -0.004 0.000 0.265 133 H C 0.399 175.541 175.328 -0.310 0.000 0.961 133 H CA -0.325 55.490 56.048 -0.389 0.000 1.185 133 H CB -0.059 29.564 29.762 -0.230 0.000 1.449 133 H HN 0.256 nan 8.280 nan 0.000 0.523 134 F N 1.116 121.053 119.950 -0.022 0.000 2.697 134 F HA -0.436 4.089 4.527 -0.004 0.000 0.250 134 F C 1.513 177.295 175.800 -0.029 0.000 1.066 134 F CA 1.292 59.259 58.000 -0.054 0.000 1.366 134 F CB -1.154 37.791 39.000 -0.091 0.000 2.184 134 F HN 0.358 nan 8.300 nan 0.000 0.407 135 N N 1.295 120.111 118.700 0.194 0.000 2.295 135 N HA 0.096 4.833 4.740 -0.003 0.000 0.221 135 N C -0.484 175.060 175.510 0.058 0.000 1.129 135 N CA 0.056 53.157 53.050 0.085 0.000 0.836 135 N CB -0.035 38.482 38.487 0.050 0.000 1.040 135 N HN 0.318 nan 8.380 nan 0.000 0.494 136 K N 0.632 121.069 120.400 0.062 0.000 2.109 136 K HA 0.260 4.578 4.320 -0.003 0.000 0.243 136 K C -0.276 176.292 176.600 -0.053 0.000 1.006 136 K CA -0.518 55.773 56.287 0.006 0.000 0.917 136 K CB 1.347 33.840 32.500 -0.011 0.000 1.081 136 K HN 0.058 nan 8.250 nan 0.000 0.468 137 K N 1.154 121.518 120.400 -0.060 0.000 2.347 137 K HA 0.283 4.601 4.320 -0.003 0.000 0.262 137 K C -1.375 175.108 176.600 -0.194 0.000 1.052 137 K CA -0.392 55.834 56.287 -0.101 0.000 0.946 137 K CB 0.567 33.106 32.500 0.064 0.000 1.220 137 K HN 0.233 nan 8.250 nan 0.000 0.450 138 V N 5.664 125.264 119.914 -0.524 0.000 2.407 138 V HA 0.300 4.418 4.120 -0.003 0.000 0.291 138 V C -1.188 174.531 176.094 -0.624 0.000 1.018 138 V CA -0.829 61.132 62.300 -0.564 0.000 0.842 138 V CB 0.789 32.016 31.823 -0.994 0.000 0.996 138 V HN 0.581 nan 8.190 nan 0.000 0.426 139 Y N 3.473 123.674 120.300 -0.164 0.000 2.369 139 Y HA 0.554 5.103 4.550 -0.003 0.000 0.337 139 Y C 0.164 175.913 175.900 -0.252 0.000 0.961 139 Y CA -0.759 57.225 58.100 -0.193 0.000 1.186 139 Y CB 1.760 40.082 38.460 -0.231 0.000 1.139 139 Y HN 0.389 nan 8.280 nan 0.000 0.494 140 V N 4.891 124.790 119.914 -0.026 0.000 2.394 140 V HA 0.337 4.455 4.120 -0.003 0.000 0.282 140 V C -0.362 175.824 176.094 0.153 0.000 1.031 140 V CA -0.901 61.427 62.300 0.047 0.000 0.881 140 V CB 0.998 32.854 31.823 0.054 0.000 0.982 140 V HN 0.752 nan 8.190 nan 0.000 0.451 141 N N 2.346 121.136 118.700 0.149 0.000 2.346 141 N HA 0.273 5.011 4.740 -0.003 0.000 0.289 141 N C -0.840 174.762 175.510 0.154 0.000 1.027 141 N CA -0.550 52.585 53.050 0.141 0.000 0.864 141 N CB 2.083 40.579 38.487 0.016 0.000 1.370 141 N HN 0.817 nan 8.380 nan 0.000 0.481 142 H N 1.682 120.580 119.070 -0.287 0.000 3.008 142 H HA 0.212 4.766 4.556 -0.003 0.000 0.268 142 H C -0.890 174.307 175.328 -0.217 0.000 1.323 142 H CA 0.328 56.047 56.048 -0.549 0.000 1.401 142 H CB 0.476 29.485 29.762 -1.255 0.000 1.556 142 H HN 0.387 nan 8.280 nan 0.000 0.502 143 T N 3.308 117.844 114.554 -0.030 0.000 2.830 143 T HA -0.039 4.309 4.350 -0.003 0.000 0.322 143 T C -1.334 173.361 174.700 -0.009 0.000 1.501 143 T CA -0.930 61.136 62.100 -0.055 0.000 1.036 143 T CB 1.480 70.358 68.868 0.017 0.000 1.379 143 T HN 0.605 nan 8.240 nan 0.000 0.493 144 D N 1.550 121.929 120.400 -0.034 0.000 2.346 144 D HA 0.218 4.856 4.640 -0.003 0.000 0.267 144 D C 1.507 177.789 176.300 -0.031 0.000 1.320 144 D CA 0.812 54.790 54.000 -0.036 0.000 0.951 144 D CB 0.727 41.508 40.800 -0.031 0.000 1.079 144 D HN 0.739 nan 8.370 nan 0.000 0.509 145 G N 2.874 111.629 108.800 -0.074 0.000 2.442 145 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 145 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 145 G C 1.679 176.554 174.900 -0.042 0.000 1.141 145 G CA 0.607 45.676 45.100 -0.051 0.000 0.763 145 G HN 0.493 nan 8.290 nan 0.000 0.554 146 V N 1.780 121.647 119.914 -0.078 0.000 2.343 146 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 146 V C 3.240 179.354 176.094 0.033 0.000 1.051 146 V CA 2.320 64.625 62.300 0.009 0.000 1.036 146 V CB -0.497 31.348 31.823 0.036 0.000 0.654 146 V HN 0.632 nan 8.190 nan 0.000 0.451 147 S N -0.521 115.189 115.700 0.017 0.000 2.402 147 S HA -0.189 4.279 4.470 -0.003 0.000 0.229 147 S C 1.966 176.578 174.600 0.020 0.000 1.021 147 S CA 0.948 59.162 58.200 0.024 0.000 0.974 147 S CB -0.328 62.880 63.200 0.012 0.000 0.800 147 S HN 0.435 nan 8.310 nan 0.000 0.484 148 K N 1.364 121.775 120.400 0.018 0.000 2.211 148 K HA 0.193 4.511 4.320 -0.003 0.000 0.203 148 K C 1.999 178.598 176.600 -0.003 0.000 1.050 148 K CA 0.547 56.837 56.287 0.006 0.000 0.945 148 K CB -0.790 31.723 32.500 0.022 0.000 0.732 148 K HN 0.458 nan 8.250 nan 0.000 0.451 149 L N 1.209 122.453 121.223 0.035 0.000 2.021 149 L HA -0.299 4.039 4.340 -0.003 0.000 0.215 149 L C 2.410 179.309 176.870 0.049 0.000 1.074 149 L CA 1.639 56.523 54.840 0.072 0.000 0.760 149 L CB -0.625 41.499 42.059 0.110 0.000 0.889 149 L HN 0.396 nan 8.230 nan 0.000 0.433 150 N N -0.144 118.573 118.700 0.027 0.000 2.166 150 N HA -0.178 4.560 4.740 -0.003 0.000 0.186 150 N C 1.751 177.250 175.510 -0.019 0.000 1.019 150 N CA 1.259 54.315 53.050 0.009 0.000 0.856 150 N CB 0.129 38.621 38.487 0.009 0.000 0.993 150 N HN 0.353 nan 8.380 nan 0.000 0.426 151 A N 0.569 123.368 122.820 -0.035 0.000 2.021 151 A HA 0.115 4.433 4.320 -0.003 0.000 0.216 151 A C 1.917 179.430 177.584 -0.118 0.000 1.163 151 A CA 0.422 52.420 52.037 -0.065 0.000 0.676 151 A CB -0.050 18.917 19.000 -0.055 0.000 0.818 151 A HN 0.303 nan 8.150 nan 0.000 0.453 152 L N -0.792 120.350 121.223 -0.136 0.000 2.616 152 L HA 0.340 4.678 4.340 -0.003 0.000 0.229 152 L C -0.376 176.337 176.870 -0.263 0.000 1.110 152 L CA -0.003 54.694 54.840 -0.238 0.000 0.884 152 L CB 0.116 42.028 42.059 -0.245 0.000 1.115 152 L HN 0.184 nan 8.230 nan 0.000 0.481 153 L N 0.828 121.959 121.223 -0.153 0.000 2.362 153 L HA 0.502 4.840 4.340 -0.003 0.000 0.271 153 L C -2.351 174.423 176.870 -0.160 0.000 1.002 153 L CA -1.937 52.793 54.840 -0.184 0.000 0.818 153 L CB 2.058 44.149 42.059 0.053 0.000 1.298 153 L HN -0.227 nan 8.230 nan 0.000 0.420 154 P HA 0.227 nan 4.420 nan 0.000 0.275 154 P C -2.697 174.232 177.300 -0.619 0.000 1.227 154 P CA -1.299 61.414 63.100 -0.645 0.000 0.781 154 P CB 0.179 31.640 31.700 -0.397 0.000 0.906 155 P HA 0.241 nan 4.420 nan 0.000 0.279 155 P C -1.909 175.127 177.300 -0.441 0.000 1.252 155 P CA -2.030 60.663 63.100 -0.677 0.000 0.811 155 P CB -0.035 31.177 31.700 -0.813 0.000 1.035 156 P HA -0.167 nan 4.420 nan 0.000 0.218 156 P C 1.024 178.242 177.300 -0.136 0.000 1.148 156 P CA 1.500 64.478 63.100 -0.204 0.000 0.822 156 P CB 0.094 31.690 31.700 -0.174 0.000 0.784 157 E N -0.160 119.963 120.200 -0.128 0.000 2.204 157 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 157 E C 0.942 177.549 176.600 0.012 0.000 0.990 157 E CA 0.868 57.255 56.400 -0.022 0.000 0.821 157 E CB -0.542 29.189 29.700 0.052 0.000 0.750 157 E HN 0.059 nan 8.360 nan 0.000 0.477 158 K N -1.141 119.233 120.400 -0.043 0.000 3.349 158 K HA -0.213 4.104 4.320 -0.003 0.000 0.310 158 K C -0.732 176.048 176.600 0.299 0.000 1.267 158 K CA 0.905 57.233 56.287 0.068 0.000 0.920 158 K CB -0.831 31.717 32.500 0.080 0.000 1.240 158 K HN 0.049 nan 8.250 nan 0.000 0.453 159 R N -0.727 119.945 120.500 0.287 0.000 2.538 159 R HA 0.643 4.981 4.340 -0.003 0.000 0.292 159 R C -0.351 176.185 176.300 0.393 0.000 1.008 159 R CA -0.354 55.951 56.100 0.342 0.000 0.896 159 R CB 2.300 32.721 30.300 0.202 0.000 1.187 159 R HN 0.148 nan 8.270 nan 0.000 0.440 160 G N 2.079 111.146 108.800 0.446 0.000 2.719 160 G HA2 0.480 4.438 3.960 -0.003 0.000 0.298 160 G HA3 0.480 4.438 3.960 -0.003 0.000 0.298 160 G C -2.085 172.922 174.900 0.177 0.000 1.411 160 G CA -0.514 44.819 45.100 0.388 0.000 0.991 160 G HN 0.321 nan 8.290 nan 0.000 0.509 161 L N 2.095 123.390 121.223 0.119 0.000 2.298 161 L HA 0.781 5.119 4.340 -0.003 0.000 0.284 161 L C -1.093 175.738 176.870 -0.065 0.000 1.013 161 L CA -0.984 53.899 54.840 0.072 0.000 0.824 161 L CB 1.146 43.339 42.059 0.223 0.000 1.221 161 L HN 0.351 nan 8.230 nan 0.000 0.418 162 I N 6.219 126.739 120.570 -0.085 0.000 2.354 162 I HA 0.330 4.497 4.170 -0.003 0.000 0.286 162 I C -0.955 175.229 176.117 0.113 0.000 1.007 162 I CA -0.062 61.197 61.300 -0.068 0.000 1.167 162 I CB 1.182 39.146 38.000 -0.060 0.000 1.320 162 I HN 0.475 nan 8.210 nan 0.000 0.458 163 F N 8.045 127.941 119.950 -0.090 0.000 2.375 163 F HA 0.638 5.162 4.527 -0.004 0.000 0.361 163 F C -0.529 175.348 175.800 0.129 0.000 1.117 163 F CA -0.730 57.304 58.000 0.056 0.000 1.037 163 F CB 0.707 39.752 39.000 0.075 0.000 1.192 163 F HN 0.221 nan 8.300 nan 0.000 0.452 164 I N 5.615 126.068 120.570 -0.195 0.000 2.354 164 I HA 0.229 4.397 4.170 -0.003 0.000 0.286 164 I C -0.898 175.138 176.117 -0.136 0.000 1.007 164 I CA -0.415 60.877 61.300 -0.013 0.000 1.167 164 I CB 1.360 39.443 38.000 0.138 0.000 1.320 164 I HN 0.410 nan 8.210 nan 0.000 0.458 165 D N 8.694 129.050 120.400 -0.074 0.000 2.517 165 D HA 0.348 4.986 4.640 -0.003 0.000 0.301 165 D C -2.536 173.560 176.300 -0.340 0.000 1.202 165 D CA -1.961 51.968 54.000 -0.117 0.000 0.910 165 D CB 0.967 41.711 40.800 -0.093 0.000 1.021 165 D HN 0.105 nan 8.370 nan 0.000 0.499 166 P HA 0.099 nan 4.420 nan 0.000 0.274 166 P C 0.896 177.952 177.300 -0.407 0.000 1.237 166 P CA -0.275 62.205 63.100 -1.034 0.000 0.793 166 P CB 1.093 32.089 31.700 -1.175 0.000 0.977 167 S N 0.915 116.431 115.700 -0.307 0.000 2.436 167 S HA -0.128 4.340 4.470 -0.003 0.000 0.228 167 S C 0.526 175.208 174.600 0.138 0.000 1.014 167 S CA 0.194 58.398 58.200 0.006 0.000 0.950 167 S CB -1.287 61.942 63.200 0.049 0.000 0.784 167 S HN 0.437 nan 8.310 nan 0.000 0.504 168 Y N 2.148 122.401 120.300 -0.079 0.000 3.721 168 Y HA -0.299 4.249 4.550 -0.003 0.000 0.218 168 Y C 1.359 177.280 175.900 0.035 0.000 1.188 168 Y CA 0.744 58.751 58.100 -0.155 0.000 1.607 168 Y CB -2.835 35.386 38.460 -0.398 0.000 1.496 168 Y HN 0.714 nan 8.280 nan 0.000 0.626 169 E N 0.521 120.803 120.200 0.137 0.000 2.204 169 E HA -0.104 4.244 4.350 -0.003 0.000 0.194 169 E C 0.531 177.220 176.600 0.147 0.000 0.989 169 E CA 0.916 57.412 56.400 0.160 0.000 0.824 169 E CB 0.070 29.849 29.700 0.133 0.000 0.756 169 E HN 0.500 nan 8.360 nan 0.000 0.477 170 R N 1.049 121.607 120.500 0.097 0.000 2.407 170 R HA 0.230 4.568 4.340 -0.003 0.000 0.303 170 R C 0.733 177.075 176.300 0.069 0.000 0.981 170 R CA -0.423 55.718 56.100 0.069 0.000 0.905 170 R CB 1.408 31.725 30.300 0.029 0.000 1.099 170 R HN -0.020 nan 8.270 nan 0.000 0.459 171 K N 1.995 122.383 120.400 -0.019 0.000 2.113 171 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 171 K C 0.612 177.161 176.600 -0.085 0.000 1.047 171 K CA 1.815 57.955 56.287 -0.245 0.000 0.928 171 K CB 0.288 32.410 32.500 -0.630 0.000 0.716 171 K HN 0.461 nan 8.250 nan 0.000 0.446 172 E N 0.870 121.029 120.200 -0.068 0.000 2.265 172 E HA -0.142 4.206 4.350 -0.003 0.000 0.196 172 E C 1.453 178.064 176.600 0.019 0.000 0.996 172 E CA 0.997 57.373 56.400 -0.040 0.000 0.832 172 E CB 0.030 29.702 29.700 -0.047 0.000 0.756 172 E HN 0.421 nan 8.360 nan 0.000 0.491 173 E N -0.473 119.737 120.200 0.016 0.000 2.209 173 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 173 E C 1.171 177.815 176.600 0.073 0.000 0.993 173 E CA 0.842 57.215 56.400 -0.046 0.000 0.819 173 E CB -0.190 29.360 29.700 -0.250 0.000 0.745 173 E HN 0.460 nan 8.360 nan 0.000 0.477 174 Y N 1.057 121.460 120.300 0.172 0.000 2.509 174 Y HA -0.131 4.417 4.550 -0.003 0.000 0.293 174 Y C 2.160 178.211 175.900 0.252 0.000 1.133 174 Y CA 1.173 59.446 58.100 0.288 0.000 1.283 174 Y CB 0.074 38.594 38.460 0.100 0.000 1.001 174 Y HN 0.054 nan 8.280 nan 0.000 0.555 175 K N -0.791 119.746 120.400 0.228 0.000 2.350 175 K HA 0.090 4.407 4.320 -0.003 0.000 0.196 175 K C 1.410 178.067 176.600 0.095 0.000 1.084 175 K CA 0.551 56.907 56.287 0.114 0.000 0.967 175 K CB -0.176 32.337 32.500 0.022 0.000 0.950 175 K HN 0.114 nan 8.250 nan 0.000 0.512 176 E N 1.294 121.541 120.200 0.078 0.000 2.085 176 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 176 E C 1.883 178.570 176.600 0.145 0.000 0.994 176 E CA 1.092 57.541 56.400 0.081 0.000 0.801 176 E CB -0.049 29.676 29.700 0.043 0.000 0.743 176 E HN 0.214 nan 8.360 nan 0.000 0.453 177 I N 0.702 121.363 120.570 0.151 0.000 2.163 177 I HA -0.150 4.018 4.170 -0.003 0.000 0.240 177 I C -0.669 175.512 176.117 0.107 0.000 1.081 177 I CA 1.242 62.644 61.300 0.170 0.000 1.353 177 I CB -2.120 36.036 38.000 0.260 0.000 1.054 177 I HN 0.018 nan 8.210 nan 0.000 0.407 178 P HA -0.184 nan 4.420 nan 0.000 0.218 178 P C 1.820 179.075 177.300 -0.076 0.000 1.149 178 P CA 1.215 64.213 63.100 -0.169 0.000 0.817 178 P CB -0.200 31.294 31.700 -0.344 0.000 0.785 179 Y N 1.052 121.299 120.300 -0.089 0.000 2.097 179 Y HA -0.231 4.317 4.550 -0.004 0.000 0.282 179 Y C 2.418 178.291 175.900 -0.045 0.000 1.152 179 Y CA 1.921 59.982 58.100 -0.065 0.000 1.136 179 Y CB -1.028 37.410 38.460 -0.037 0.000 0.975 179 Y HN -0.112 nan 8.280 nan 0.000 0.498 180 A N 0.236 123.105 122.820 0.082 0.000 1.902 180 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 180 A C 2.278 179.832 177.584 -0.049 0.000 1.181 180 A CA 2.042 54.090 52.037 0.018 0.000 0.623 180 A CB -1.180 17.879 19.000 0.099 0.000 0.818 180 A HN 0.574 nan 8.150 nan 0.000 0.443 181 I N -0.563 119.973 120.570 -0.058 0.000 2.226 181 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 181 I C 2.509 178.492 176.117 -0.224 0.000 1.100 181 I CA 1.831 63.047 61.300 -0.140 0.000 1.374 181 I CB -0.283 37.622 38.000 -0.159 0.000 1.057 181 I HN 0.366 nan 8.210 nan 0.000 0.413 182 K N 1.269 121.531 120.400 -0.230 0.000 2.063 182 K HA -0.267 4.051 4.320 -0.003 0.000 0.208 182 K C 2.058 178.560 176.600 -0.162 0.000 1.048 182 K CA 1.863 58.019 56.287 -0.219 0.000 0.928 182 K CB -0.244 32.108 32.500 -0.246 0.000 0.713 182 K HN 0.359 nan 8.250 nan 0.000 0.442 183 N N 0.099 118.663 118.700 -0.227 0.000 2.106 183 N HA -0.169 4.569 4.740 -0.003 0.000 0.188 183 N C 1.756 177.235 175.510 -0.053 0.000 1.029 183 N CA 1.265 54.210 53.050 -0.175 0.000 0.848 183 N CB -0.100 38.252 38.487 -0.225 0.000 1.007 183 N HN 0.268 nan 8.380 nan 0.000 0.423 184 A N 0.495 123.304 122.820 -0.018 0.000 1.883 184 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 184 A C 2.129 179.790 177.584 0.129 0.000 1.186 184 A CA 1.286 53.385 52.037 0.103 0.000 0.624 184 A CB -1.339 17.779 19.000 0.196 0.000 0.822 184 A HN 0.610 nan 8.150 nan 0.000 0.444 185 Y N 1.924 122.104 120.300 -0.200 0.000 2.207 185 Y HA -0.256 4.292 4.550 -0.003 0.000 0.287 185 Y C 2.885 178.763 175.900 -0.037 0.000 1.156 185 Y CA 2.037 60.013 58.100 -0.207 0.000 1.182 185 Y CB -0.303 37.930 38.460 -0.378 0.000 0.979 185 Y HN 0.459 nan 8.280 nan 0.000 0.521 186 S N -0.502 115.222 115.700 0.040 0.000 2.400 186 S HA -0.215 4.253 4.470 -0.003 0.000 0.232 186 S C 1.748 176.328 174.600 -0.033 0.000 1.025 186 S CA 1.577 59.772 58.200 -0.008 0.000 0.993 186 S CB -0.401 62.800 63.200 0.003 0.000 0.808 186 S HN 0.562 nan 8.310 nan 0.000 0.478 187 K N -0.636 119.776 120.400 0.020 0.000 2.323 187 K HA 0.261 4.579 4.320 -0.003 0.000 0.197 187 K C -0.309 176.391 176.600 0.167 0.000 1.043 187 K CA 0.280 56.604 56.287 0.061 0.000 0.997 187 K CB 0.225 32.763 32.500 0.063 0.000 0.807 187 K HN 0.423 nan 8.250 nan 0.000 0.497 188 F N 1.149 121.071 119.950 -0.047 0.000 2.971 188 F HA 0.135 4.660 4.527 -0.002 0.000 0.373 188 F C 0.438 176.196 175.800 -0.069 0.000 1.288 188 F CA -1.321 56.673 58.000 -0.010 0.000 1.204 188 F CB 0.415 39.470 39.000 0.091 0.000 1.852 188 F HN -0.130 nan 8.300 nan 0.000 0.624 189 S N -0.337 115.124 115.700 -0.399 0.000 2.562 189 S HA -0.065 4.403 4.470 -0.003 0.000 0.221 189 S C 1.480 175.785 174.600 -0.490 0.000 0.975 189 S CA 1.004 58.685 58.200 -0.865 0.000 0.918 189 S CB -0.591 62.145 63.200 -0.774 0.000 0.772 189 S HN 0.602 nan 8.310 nan 0.000 0.531 190 T N -1.828 112.419 114.554 -0.511 0.000 3.069 190 T HA 0.399 4.747 4.350 -0.003 0.000 0.252 190 T C 0.971 175.336 174.700 -0.558 0.000 1.053 190 T CA 0.079 61.947 62.100 -0.387 0.000 0.964 190 T CB -0.151 68.573 68.868 -0.240 0.000 1.005 190 T HN 0.382 nan 8.240 nan 0.000 0.532 191 G N 1.258 109.439 108.800 -1.032 0.000 2.544 191 G HA2 0.482 4.440 3.960 -0.003 0.000 0.242 191 G HA3 0.482 4.440 3.960 -0.003 0.000 0.242 191 G C -0.676 174.010 174.900 -0.357 0.000 1.247 191 G CA -0.743 43.841 45.100 -0.860 0.000 0.840 191 G HN 0.552 nan 8.290 nan 0.000 0.578 192 L N 1.680 122.744 121.223 -0.264 0.000 2.255 192 L HA 0.423 4.761 4.340 -0.003 0.000 0.289 192 L C -0.951 175.825 176.870 -0.155 0.000 1.046 192 L CA -0.876 53.914 54.840 -0.082 0.000 0.816 192 L CB 0.136 42.195 42.059 0.001 0.000 1.197 192 L HN 0.486 nan 8.230 nan 0.000 0.427 193 Y N 3.791 124.169 120.300 0.130 0.000 2.328 193 Y HA 0.360 4.908 4.550 -0.004 0.000 0.337 193 Y C 0.105 176.109 175.900 0.174 0.000 1.008 193 Y CA -0.396 57.802 58.100 0.164 0.000 1.129 193 Y CB 1.628 40.195 38.460 0.179 0.000 1.185 193 Y HN 0.473 nan 8.280 nan 0.000 0.476 194 C N 5.369 124.853 119.300 0.307 0.000 2.383 194 C HA 0.755 5.213 4.460 -0.003 0.000 0.330 194 C C -1.099 174.006 174.990 0.193 0.000 1.168 194 C CA -0.711 58.470 59.018 0.271 0.000 1.374 194 C CB -0.308 27.630 27.740 0.329 0.000 2.014 194 C HN 0.740 nan 8.230 nan 0.000 0.439 195 V N 7.586 127.670 119.914 0.283 0.000 2.448 195 V HA 0.641 4.759 4.120 -0.003 0.000 0.295 195 V C -0.738 175.567 176.094 0.352 0.000 1.025 195 V CA -0.343 62.125 62.300 0.280 0.000 0.859 195 V CB 1.552 33.606 31.823 0.386 0.000 0.988 195 V HN 0.974 nan 8.190 nan 0.000 0.431 196 W N 8.670 129.992 121.300 0.037 0.000 2.313 196 W HA 0.646 5.303 4.660 -0.004 0.000 0.328 196 W C -1.106 175.477 176.519 0.107 0.000 1.197 196 W CA -0.323 57.014 57.345 -0.012 0.000 1.235 196 W CB 0.950 30.320 29.460 -0.149 0.000 1.158 196 W HN 0.689 nan 8.180 nan 0.000 0.578 197 Y N 3.785 123.351 120.300 -1.224 0.000 2.571 197 Y HA 0.732 5.280 4.550 -0.004 0.000 0.341 197 Y C -2.839 171.950 175.900 -1.852 0.000 1.076 197 Y CA -3.473 53.705 58.100 -1.536 0.000 1.029 197 Y CB 1.106 38.847 38.460 -1.198 0.000 1.308 197 Y HN 0.231 nan 8.280 nan 0.000 0.461 198 P HA 0.356 nan 4.420 nan 0.000 0.283 198 P C -1.054 176.102 177.300 -0.240 0.000 1.271 198 P CA -0.654 62.005 63.100 -0.736 0.000 0.841 198 P CB 2.568 34.045 31.700 -0.370 0.000 1.122 199 V N 2.178 122.050 119.914 -0.071 0.000 2.275 199 V HA 0.135 4.253 4.120 -0.003 0.000 0.272 199 V C 1.300 177.415 176.094 0.034 0.000 1.028 199 V CA -0.141 62.188 62.300 0.049 0.000 0.810 199 V CB 0.665 32.590 31.823 0.169 0.000 1.043 199 V HN 0.540 nan 8.190 nan 0.000 0.453 200 V N 1.023 120.936 119.914 -0.001 0.000 3.090 200 V HA 0.486 4.604 4.120 -0.003 0.000 0.237 200 V C 0.573 176.571 176.094 -0.160 0.000 1.209 200 V CA 0.364 62.644 62.300 -0.033 0.000 1.209 200 V CB 0.616 32.454 31.823 0.026 0.000 0.971 200 V HN 0.624 nan 8.190 nan 0.000 0.477 201 N N 1.071 119.619 118.700 -0.254 0.000 2.540 201 N HA 0.300 5.038 4.740 -0.003 0.000 0.275 201 N C 0.411 175.744 175.510 -0.295 0.000 1.053 201 N CA -0.148 52.632 53.050 -0.450 0.000 0.876 201 N CB 2.137 39.974 38.487 -1.083 0.000 1.284 201 N HN 0.313 nan 8.380 nan 0.000 0.518 202 K N 3.152 123.438 120.400 -0.191 0.000 2.113 202 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 202 K C 1.524 178.074 176.600 -0.084 0.000 1.047 202 K CA 2.086 58.313 56.287 -0.100 0.000 0.928 202 K CB -0.013 32.438 32.500 -0.081 0.000 0.716 202 K HN 0.560 nan 8.250 nan 0.000 0.446 203 A N 0.094 122.840 122.820 -0.124 0.000 1.898 203 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 203 A C 1.767 179.390 177.584 0.065 0.000 1.181 203 A CA 1.384 53.399 52.037 -0.036 0.000 0.620 203 A CB -0.893 18.082 19.000 -0.041 0.000 0.819 203 A HN 0.516 nan 8.150 nan 0.000 0.442 204 W N 0.418 121.560 121.300 -0.263 0.000 2.379 204 W HA -0.049 4.609 4.660 -0.003 0.000 0.307 204 W C 2.582 178.852 176.519 -0.415 0.000 1.200 204 W CA 1.414 58.480 57.345 -0.464 0.000 1.297 204 W CB -1.655 27.280 29.460 -0.875 0.000 1.140 204 W HN 0.286 nan 8.180 nan 0.000 0.507 205 T N 0.517 115.021 114.554 -0.084 0.000 2.720 205 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 205 T C 1.555 176.292 174.700 0.061 0.000 1.037 205 T CA 1.711 63.816 62.100 0.009 0.000 1.144 205 T CB -0.191 68.699 68.868 0.036 0.000 0.864 205 T HN 0.037 nan 8.240 nan 0.000 0.444 206 E N 1.270 121.491 120.200 0.035 0.000 2.150 206 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 206 E C 2.346 178.955 176.600 0.014 0.000 0.985 206 E CA 0.979 57.394 56.400 0.026 0.000 0.814 206 E CB -0.221 29.488 29.700 0.016 0.000 0.752 206 E HN 0.623 nan 8.360 nan 0.000 0.466 207 Q N -0.459 119.361 119.800 0.033 0.000 2.119 207 Q HA -0.103 4.235 4.340 -0.003 0.000 0.201 207 Q C 2.022 178.032 176.000 0.015 0.000 0.972 207 Q CA 1.016 56.829 55.803 0.016 0.000 0.847 207 Q CB -0.248 28.504 28.738 0.023 0.000 0.903 207 Q HN 0.231 nan 8.270 nan 0.000 0.433 208 F N 1.255 121.160 119.950 -0.076 0.000 2.069 208 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 208 F C 1.711 177.349 175.800 -0.269 0.000 1.113 208 F CA 1.386 59.328 58.000 -0.097 0.000 1.214 208 F CB -0.150 38.862 39.000 0.020 0.000 0.978 208 F HN -0.041 nan 8.300 nan 0.000 0.474 209 L N 0.115 121.219 121.223 -0.198 0.000 2.131 209 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 209 L C 2.703 179.311 176.870 -0.437 0.000 1.092 209 L CA 1.545 56.137 54.840 -0.414 0.000 0.759 209 L CB -0.706 41.292 42.059 -0.102 0.000 0.903 209 L HN 0.180 nan 8.230 nan 0.000 0.435 210 R N 0.248 120.597 120.500 -0.252 0.000 2.075 210 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 210 R C 2.291 178.424 176.300 -0.279 0.000 1.126 210 R CA 1.077 57.057 56.100 -0.198 0.000 0.963 210 R CB 0.122 30.358 30.300 -0.107 0.000 0.858 210 R HN 0.119 nan 8.270 nan 0.000 0.435 211 K N 0.211 120.411 120.400 -0.334 0.000 2.057 211 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 211 K C 2.025 178.304 176.600 -0.536 0.000 1.050 211 K CA 1.162 57.236 56.287 -0.356 0.000 0.935 211 K CB -0.268 32.052 32.500 -0.299 0.000 0.715 211 K HN 0.244 nan 8.250 nan 0.000 0.439 212 M N 0.346 119.420 119.600 -0.877 0.000 2.117 212 M HA -0.108 4.370 4.480 -0.003 0.000 0.262 212 M C 2.151 177.879 176.300 -0.954 0.000 1.065 212 M CA 1.360 55.930 55.300 -1.218 0.000 1.114 212 M CB -0.879 30.444 32.600 -2.128 0.000 1.361 212 M HN 0.087 nan 8.290 nan 0.000 0.408 213 R N 0.482 120.539 120.500 -0.739 0.000 2.120 213 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 213 R C 1.878 178.103 176.300 -0.124 0.000 1.123 213 R CA 1.364 57.352 56.100 -0.186 0.000 0.975 213 R CB -0.004 30.284 30.300 -0.021 0.000 0.866 213 R HN 0.468 nan 8.270 nan 0.000 0.446 214 E N -0.147 119.931 120.200 -0.203 0.000 2.268 214 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 214 E C 1.756 178.251 176.600 -0.175 0.000 0.995 214 E CA 0.983 57.292 56.400 -0.152 0.000 0.836 214 E CB 0.004 29.617 29.700 -0.146 0.000 0.763 214 E HN 0.447 nan 8.360 nan 0.000 0.491 215 I N -0.223 120.189 120.570 -0.264 0.000 2.233 215 I HA -0.113 4.055 4.170 -0.003 0.000 0.243 215 I C 1.197 177.050 176.117 -0.441 0.000 1.093 215 I CA 0.485 61.563 61.300 -0.370 0.000 1.380 215 I CB 0.263 37.970 38.000 -0.488 0.000 1.067 215 I HN -0.103 nan 8.210 nan 0.000 0.413 216 S N -1.421 114.101 115.700 -0.297 0.000 2.542 216 S HA 0.285 4.753 4.470 -0.003 0.000 0.276 216 S C 0.106 174.699 174.600 -0.011 0.000 1.148 216 S CA -0.616 57.459 58.200 -0.209 0.000 0.886 216 S CB 1.706 64.662 63.200 -0.407 0.000 1.109 216 S HN 0.017 nan 8.310 nan 0.000 0.458 217 S N 2.139 117.850 115.700 0.017 0.000 2.575 217 S HA 0.195 4.663 4.470 -0.003 0.000 0.215 217 S C 0.219 174.842 174.600 0.037 0.000 0.966 217 S CA -0.005 58.222 58.200 0.045 0.000 0.911 217 S CB -0.030 63.191 63.200 0.036 0.000 0.780 217 S HN 0.548 nan 8.310 nan 0.000 0.514 218 K N 3.319 123.746 120.400 0.044 0.000 2.222 218 K HA 0.242 4.559 4.320 -0.003 0.000 0.243 218 K C -0.368 176.245 176.600 0.022 0.000 1.160 218 K CA -0.192 56.120 56.287 0.042 0.000 1.090 218 K CB 0.202 32.747 32.500 0.074 0.000 1.694 218 K HN 0.303 nan 8.250 nan 0.000 0.361 219 S N -0.815 114.862 115.700 -0.039 0.000 2.588 219 S HA 0.569 5.037 4.470 -0.003 0.000 0.275 219 S C -1.100 173.327 174.600 -0.289 0.000 1.130 219 S CA -0.893 57.208 58.200 -0.164 0.000 0.855 219 S CB 2.201 65.319 63.200 -0.136 0.000 1.116 219 S HN 0.113 nan 8.310 nan 0.000 0.472 220 V N 1.421 121.088 119.914 -0.411 0.000 2.841 220 V HA 0.799 4.917 4.120 -0.003 0.000 0.310 220 V C -0.940 174.841 176.094 -0.521 0.000 1.090 220 V CA -0.835 61.263 62.300 -0.337 0.000 0.930 220 V CB 2.017 33.809 31.823 -0.053 0.000 1.014 220 V HN 1.158 nan 8.190 nan 0.000 0.425 221 R N 6.658 126.906 120.500 -0.420 0.000 2.437 221 R HA 0.780 5.118 4.340 -0.003 0.000 0.310 221 R C -1.032 175.279 176.300 0.018 0.000 0.955 221 R CA -0.603 55.364 56.100 -0.223 0.000 0.851 221 R CB 1.585 31.762 30.300 -0.203 0.000 1.161 221 R HN 0.858 nan 8.270 nan 0.000 0.446 222 I N -0.334 120.302 120.570 0.109 0.000 2.569 222 I HA 0.618 4.786 4.170 -0.003 0.000 0.296 222 I C -1.080 175.084 176.117 0.078 0.000 1.028 222 I CA -0.785 60.580 61.300 0.108 0.000 1.082 222 I CB 2.397 40.458 38.000 0.102 0.000 1.264 222 I HN 0.660 nan 8.210 nan 0.000 0.429 223 E N 4.525 124.767 120.200 0.071 0.000 2.383 223 E HA 0.614 4.962 4.350 -0.003 0.000 0.275 223 E C -1.844 174.706 176.600 -0.084 0.000 0.918 223 E CA -0.977 55.376 56.400 -0.078 0.000 0.764 223 E CB 3.398 33.063 29.700 -0.058 0.000 1.252 223 E HN 0.564 nan 8.360 nan 0.000 0.449 224 L N 2.091 123.181 121.223 -0.222 0.000 2.409 224 L HA 0.402 4.740 4.340 -0.003 0.000 0.272 224 L C -1.714 175.039 176.870 -0.195 0.000 0.980 224 L CA -0.365 54.458 54.840 -0.029 0.000 0.826 224 L CB 1.324 43.495 42.059 0.187 0.000 1.268 224 L HN 0.535 nan 8.230 nan 0.000 0.407 225 H N 6.439 125.597 119.070 0.145 0.000 2.547 225 H HA 0.382 4.936 4.556 -0.003 0.000 0.342 225 H C 0.554 175.876 175.328 -0.010 0.000 1.048 225 H CA -0.474 55.609 56.048 0.059 0.000 1.204 225 H CB 2.376 32.166 29.762 0.046 0.000 1.493 225 H HN 0.676 nan 8.280 nan 0.000 0.511 226 L N 1.570 122.775 121.223 -0.030 0.000 2.217 226 L HA -0.098 4.240 4.340 -0.003 0.000 0.211 226 L C 0.289 177.138 176.870 -0.035 0.000 1.107 226 L CA 0.336 55.102 54.840 -0.124 0.000 0.783 226 L CB -0.135 41.707 42.059 -0.361 0.000 0.919 226 L HN 0.639 nan 8.230 nan 0.000 0.442 227 N N -0.651 118.047 118.700 -0.003 0.000 2.688 227 N HA -0.113 4.624 4.740 -0.003 0.000 0.258 227 N C -2.189 173.304 175.510 -0.028 0.000 1.016 227 N CA 0.442 53.484 53.050 -0.013 0.000 0.747 227 N CB -1.384 37.102 38.487 -0.002 0.000 0.895 227 N HN 0.326 nan 8.380 nan 0.000 0.543 228 P HA 0.123 nan 4.420 nan 0.000 0.274 228 P C 1.228 178.509 177.300 -0.032 0.000 1.256 228 P CA -0.500 62.577 63.100 -0.039 0.000 0.795 228 P CB 0.802 32.474 31.700 -0.048 0.000 1.038 229 L N -0.491 120.716 121.223 -0.027 0.000 2.492 229 L HA 0.141 4.479 4.340 -0.003 0.000 0.223 229 L C 0.763 177.617 176.870 -0.027 0.000 1.132 229 L CA 0.427 55.252 54.840 -0.025 0.000 0.850 229 L CB -0.219 41.828 42.059 -0.021 0.000 0.966 229 L HN 0.229 nan 8.230 nan 0.000 0.454 230 I N 0.622 121.177 120.570 -0.026 0.000 2.378 230 I HA 0.166 4.334 4.170 -0.003 0.000 0.291 230 I C -0.282 175.817 176.117 -0.030 0.000 0.992 230 I CA -0.316 60.968 61.300 -0.026 0.000 1.154 230 I CB 1.341 39.329 38.000 -0.021 0.000 1.315 230 I HN 0.001 nan 8.210 nan 0.000 0.448 231 N N 5.586 124.264 118.700 -0.035 0.000 3.124 231 N HA 0.124 4.862 4.740 -0.003 0.000 0.284 231 N C -0.074 175.412 175.510 -0.039 0.000 1.209 231 N CA 0.091 53.117 53.050 -0.040 0.000 1.149 231 N CB 0.291 38.747 38.487 -0.052 0.000 1.434 231 N HN 0.586 nan 8.380 nan 0.000 0.529 232 E N 0.112 120.296 120.200 -0.026 0.000 2.234 232 E HA 0.536 4.883 4.350 -0.003 0.000 0.266 232 E C 0.516 177.114 176.600 -0.002 0.000 0.877 232 E CA -0.725 55.664 56.400 -0.019 0.000 0.758 232 E CB 1.147 30.840 29.700 -0.012 0.000 1.170 232 E HN 0.413 nan 8.360 nan 0.000 0.415 233 G N 3.614 112.415 108.800 0.002 0.000 2.562 233 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.250 233 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.250 233 G C -0.111 174.811 174.900 0.036 0.000 1.269 233 G CA 0.014 45.130 45.100 0.026 0.000 0.919 233 G HN 0.647 nan 8.290 nan 0.000 0.574 234 M N 2.320 121.963 119.600 0.071 0.000 2.193 234 M HA 0.437 4.915 4.480 -0.003 0.000 0.342 234 M C 1.778 178.171 176.300 0.155 0.000 1.413 234 M CA 0.696 56.068 55.300 0.120 0.000 1.191 234 M CB 0.446 33.138 32.600 0.153 0.000 1.633 234 M HN 0.879 nan 8.290 nan 0.000 0.458 235 T N 0.893 115.514 114.554 0.112 0.000 3.081 235 T HA 0.497 4.845 4.350 -0.003 0.000 0.250 235 T C 0.617 175.386 174.700 0.116 0.000 1.100 235 T CA 0.181 62.319 62.100 0.063 0.000 1.038 235 T CB 0.128 69.017 68.868 0.035 0.000 0.962 235 T HN 0.753 nan 8.240 nan 0.000 0.516 236 G N -0.153 108.808 108.800 0.268 0.000 2.495 236 G HA2 0.523 4.480 3.960 -0.003 0.000 0.294 236 G HA3 0.523 4.480 3.960 -0.003 0.000 0.294 236 G C -1.287 173.743 174.900 0.217 0.000 1.397 236 G CA -0.296 44.986 45.100 0.305 0.000 0.790 236 G HN 0.956 nan 8.290 nan 0.000 0.486 237 C N -1.986 117.318 119.300 0.006 0.000 3.320 237 C HA 1.077 5.535 4.460 -0.003 0.000 0.335 237 C C 0.277 174.949 174.990 -0.530 0.000 1.430 237 C CA 0.143 58.973 59.018 -0.312 0.000 1.271 237 C CB 1.404 29.052 27.740 -0.154 0.000 1.609 237 C HN 2.314 nan 8.230 nan 0.000 0.457 238 G N -0.089 108.043 108.800 -1.112 0.000 2.682 238 G HA2 0.776 4.734 3.960 -0.003 0.000 0.290 238 G HA3 0.776 4.734 3.960 -0.003 0.000 0.290 238 G C -2.299 172.035 174.900 -0.943 0.000 1.425 238 G CA -0.833 43.664 45.100 -1.004 0.000 0.807 238 G HN 0.968 nan 8.290 nan 0.000 0.482 239 L N 0.023 121.110 121.223 -0.227 0.000 2.401 239 L HA 0.621 4.959 4.340 -0.003 0.000 0.266 239 L C -1.008 176.115 176.870 0.422 0.000 0.991 239 L CA -0.593 54.336 54.840 0.147 0.000 0.818 239 L CB 2.638 44.823 42.059 0.211 0.000 1.321 239 L HN 0.633 nan 8.230 nan 0.000 0.413 240 W N 5.106 126.626 121.300 0.366 0.000 2.417 240 W HA 0.665 5.323 4.660 -0.004 0.000 0.315 240 W C -1.606 175.023 176.519 0.183 0.000 1.045 240 W CA -0.713 56.799 57.345 0.278 0.000 1.221 240 W CB 1.455 31.064 29.460 0.249 0.000 1.309 240 W HN 0.348 nan 8.180 nan 0.000 0.453 241 I N 7.617 128.187 120.570 -0.000 0.000 2.436 241 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 241 I C -0.027 176.113 176.117 0.037 0.000 1.010 241 I CA -0.873 60.466 61.300 0.066 0.000 1.098 241 I CB 1.859 39.806 38.000 -0.089 0.000 1.266 241 I HN 0.141 nan 8.210 nan 0.000 0.434 242 I N 6.432 127.133 120.570 0.218 0.000 2.353 242 I HA 0.289 4.457 4.170 -0.003 0.000 0.293 242 I C -0.035 176.190 176.117 0.181 0.000 0.992 242 I CA -0.454 60.975 61.300 0.215 0.000 1.268 242 I CB 0.810 38.987 38.000 0.295 0.000 1.387 242 I HN 0.648 nan 8.210 nan 0.000 0.478 243 N N 3.560 122.332 118.700 0.120 0.000 2.746 243 N HA -0.104 4.634 4.740 -0.003 0.000 0.250 243 N C -2.400 173.107 175.510 -0.004 0.000 1.055 243 N CA 0.154 53.250 53.050 0.077 0.000 0.699 243 N CB -1.298 37.254 38.487 0.108 0.000 0.919 243 N HN 0.402 nan 8.380 nan 0.000 0.548 244 P HA 0.250 nan 4.420 nan 0.000 0.272 244 P C -2.366 174.836 177.300 -0.164 0.000 1.223 244 P CA -0.799 62.196 63.100 -0.175 0.000 0.784 244 P CB 0.167 31.779 31.700 -0.147 0.000 0.923 245 P HA 0.059 nan 4.420 nan 0.000 0.271 245 P C -0.345 176.775 177.300 -0.299 0.000 1.218 245 P CA -0.122 62.609 63.100 -0.615 0.000 0.780 245 P CB -0.043 30.891 31.700 -1.277 0.000 0.901 246 Y N 3.369 123.446 120.300 -0.372 0.000 2.910 246 Y HA -0.129 4.419 4.550 -0.003 0.000 0.358 246 Y C 1.469 177.308 175.900 -0.102 0.000 1.293 246 Y CA 1.889 59.909 58.100 -0.134 0.000 1.630 246 Y CB -0.842 37.650 38.460 0.053 0.000 1.178 246 Y HN 0.789 nan 8.280 nan 0.000 0.550 247 T N 0.670 115.003 114.554 -0.369 0.000 5.983 247 T HA -0.339 4.009 4.350 -0.003 0.000 0.274 247 T C 0.880 175.502 174.700 -0.131 0.000 2.195 247 T CA 1.046 62.951 62.100 -0.326 0.000 3.709 247 T CB -2.547 66.119 68.868 -0.336 0.000 0.873 247 T HN 0.661 nan 8.240 nan 0.000 1.045 248 F N 3.423 123.252 119.950 -0.201 0.000 2.102 248 F HA 0.202 4.728 4.527 -0.003 0.000 0.298 248 F C -0.512 175.222 175.800 -0.109 0.000 1.105 248 F CA 1.637 59.550 58.000 -0.144 0.000 1.239 248 F CB -0.990 37.919 39.000 -0.151 0.000 0.991 248 F HN 0.244 nan 8.300 nan 0.000 0.474 249 P HA -0.227 nan 4.420 nan 0.000 0.216 249 P C 1.938 179.103 177.300 -0.224 0.000 1.157 249 P CA 2.801 65.805 63.100 -0.160 0.000 0.880 249 P CB -0.298 31.383 31.700 -0.032 0.000 0.791 250 S N -1.075 114.514 115.700 -0.184 0.000 2.395 250 S HA -0.099 4.369 4.470 -0.003 0.000 0.225 250 S C 1.870 176.351 174.600 -0.200 0.000 1.027 250 S CA 0.763 58.867 58.200 -0.159 0.000 0.965 250 S CB -1.062 62.067 63.200 -0.118 0.000 0.812 250 S HN 0.196 nan 8.310 nan 0.000 0.482 251 E N 0.848 120.900 120.200 -0.247 0.000 2.058 251 E HA -0.104 4.244 4.350 -0.003 0.000 0.194 251 E C 1.925 178.316 176.600 -0.348 0.000 0.997 251 E CA 1.291 57.541 56.400 -0.250 0.000 0.801 251 E CB -0.328 29.236 29.700 -0.226 0.000 0.746 251 E HN 0.452 nan 8.360 nan 0.000 0.450 252 I N 1.518 121.745 120.570 -0.571 0.000 2.493 252 I HA -0.212 3.956 4.170 -0.003 0.000 0.254 252 I C 2.195 178.078 176.117 -0.390 0.000 1.160 252 I CA 1.243 62.193 61.300 -0.583 0.000 1.445 252 I CB -0.091 37.354 38.000 -0.925 0.000 1.086 252 I HN -0.060 nan 8.210 nan 0.000 0.433 253 K N -0.109 120.098 120.400 -0.322 0.000 2.026 253 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 253 K C 2.128 178.541 176.600 -0.312 0.000 1.048 253 K CA 1.631 57.740 56.287 -0.298 0.000 0.929 253 K CB -0.305 32.120 32.500 -0.126 0.000 0.713 253 K HN 0.259 nan 8.250 nan 0.000 0.439 254 L N 0.968 122.074 121.223 -0.196 0.000 2.046 254 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 254 L C 2.004 178.825 176.870 -0.082 0.000 1.077 254 L CA 1.452 56.226 54.840 -0.110 0.000 0.747 254 L CB -0.491 41.538 42.059 -0.050 0.000 0.896 254 L HN 0.011 nan 8.230 nan 0.000 0.432 255 V N -0.343 119.481 119.914 -0.149 0.000 2.261 255 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 255 V C 2.593 178.637 176.094 -0.082 0.000 1.047 255 V CA 2.136 64.363 62.300 -0.123 0.000 1.015 255 V CB -0.559 31.052 31.823 -0.353 0.000 0.642 255 V HN 0.440 nan 8.190 nan 0.000 0.446 256 L N -0.388 120.670 121.223 -0.273 0.000 2.046 256 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 256 L C 2.593 179.241 176.870 -0.370 0.000 1.077 256 L CA 1.711 56.339 54.840 -0.353 0.000 0.747 256 L CB -0.719 40.950 42.059 -0.650 0.000 0.896 256 L HN 0.404 nan 8.230 nan 0.000 0.432 257 E N -0.369 119.547 120.200 -0.473 0.000 2.058 257 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 257 E C 2.113 178.693 176.600 -0.033 0.000 0.997 257 E CA 1.894 58.195 56.400 -0.166 0.000 0.801 257 E CB -0.272 29.379 29.700 -0.082 0.000 0.746 257 E HN 0.478 nan 8.360 nan 0.000 0.450 258 T N 1.964 116.526 114.554 0.013 0.000 2.684 258 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 258 T C 2.008 176.765 174.700 0.095 0.000 1.036 258 T CA 0.973 63.118 62.100 0.074 0.000 1.148 258 T CB -0.278 68.703 68.868 0.188 0.000 0.863 258 T HN 0.096 nan 8.240 nan 0.000 0.436 259 L N 1.325 122.614 121.223 0.109 0.000 2.083 259 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 259 L C 3.024 179.815 176.870 -0.133 0.000 1.083 259 L CA 1.653 56.459 54.840 -0.055 0.000 0.752 259 L CB -1.277 40.814 42.059 0.053 0.000 0.899 259 L HN 0.478 nan 8.230 nan 0.000 0.433 260 T N -4.398 110.170 114.554 0.023 0.000 3.007 260 T HA -0.138 4.210 4.350 -0.003 0.000 0.270 260 T C 1.745 176.432 174.700 -0.023 0.000 1.107 260 T CA 1.280 63.423 62.100 0.073 0.000 1.118 260 T CB -0.649 68.313 68.868 0.156 0.000 0.889 260 T HN 0.485 nan 8.240 nan 0.000 0.506 261 T N -1.767 112.710 114.554 -0.129 0.000 3.055 261 T HA 0.070 4.418 4.350 -0.003 0.000 0.265 261 T C 1.439 175.882 174.700 -0.428 0.000 1.111 261 T CA 0.235 62.167 62.100 -0.280 0.000 1.118 261 T CB -0.547 68.086 68.868 -0.391 0.000 0.909 261 T HN 0.510 nan 8.240 nan 0.000 0.501 262 Y N 0.057 120.218 120.300 -0.232 0.000 2.479 262 Y HA 0.445 4.993 4.550 -0.003 0.000 0.283 262 Y C 0.288 176.152 175.900 -0.059 0.000 1.109 262 Y CA -0.932 57.023 58.100 -0.243 0.000 1.239 262 Y CB 0.348 38.534 38.460 -0.457 0.000 1.108 262 Y HN 0.139 nan 8.280 nan 0.000 0.548 263 F N 1.418 121.471 119.950 0.172 0.000 2.361 263 F HA 0.283 4.808 4.527 -0.004 0.000 0.364 263 F C 0.609 176.420 175.800 0.018 0.000 1.120 263 F CA -1.882 56.168 58.000 0.082 0.000 1.102 263 F CB 0.068 39.107 39.000 0.065 0.000 1.183 263 F HN -0.035 nan 8.300 nan 0.000 0.476 264 N N 2.411 121.215 118.700 0.173 0.000 2.686 264 N HA -0.160 4.578 4.740 -0.003 0.000 0.261 264 N C -2.661 172.882 175.510 0.054 0.000 1.001 264 N CA -0.085 53.009 53.050 0.074 0.000 0.764 264 N CB -0.609 37.898 38.487 0.032 0.000 0.898 264 N HN 0.196 nan 8.380 nan 0.000 0.544 265 P HA 0.204 nan 4.420 nan 0.000 0.269 265 P C 1.211 178.511 177.300 -0.000 0.000 1.209 265 P CA 1.182 64.283 63.100 0.001 0.000 0.776 265 P CB 0.530 32.203 31.700 -0.045 0.000 0.876 266 G N 1.684 110.483 108.800 -0.001 0.000 2.268 266 G HA2 -0.281 3.676 3.960 -0.003 0.000 0.240 266 G HA3 -0.281 3.676 3.960 -0.003 0.000 0.240 266 G C 1.037 175.940 174.900 0.005 0.000 1.010 266 G CA 0.571 45.669 45.100 -0.002 0.000 0.618 266 G HN 0.516 nan 8.290 nan 0.000 0.516 267 S N -0.289 115.420 115.700 0.014 0.000 2.619 267 S HA 0.364 4.832 4.470 -0.003 0.000 0.238 267 S C 1.218 175.836 174.600 0.030 0.000 1.068 267 S CA 0.846 59.054 58.200 0.013 0.000 0.926 267 S CB 0.501 63.704 63.200 0.004 0.000 0.864 267 S HN 1.498 nan 8.310 nan 0.000 0.493 268 S N 2.439 118.170 115.700 0.053 0.000 2.593 268 S HA 0.605 5.073 4.470 -0.003 0.000 0.269 268 S C 0.086 174.752 174.600 0.110 0.000 1.334 268 S CA -0.289 57.964 58.200 0.089 0.000 1.015 268 S CB 1.024 64.300 63.200 0.126 0.000 0.912 268 S HN 0.433 nan 8.310 nan 0.000 0.541 269 S N 0.313 116.105 115.700 0.154 0.000 2.671 269 S HA 0.791 5.259 4.470 -0.003 0.000 0.277 269 S C -1.205 173.540 174.600 0.241 0.000 1.165 269 S CA -0.957 57.327 58.200 0.141 0.000 0.822 269 S CB 0.920 64.154 63.200 0.057 0.000 1.150 269 S HN 1.474 nan 8.310 nan 0.000 0.479 270 Y N -0.934 119.434 120.300 0.113 0.000 2.615 270 Y HA 0.883 5.431 4.550 -0.004 0.000 0.341 270 Y C -1.108 174.852 175.900 0.100 0.000 1.089 270 Y CA -1.435 56.722 58.100 0.094 0.000 1.049 270 Y CB 1.242 39.737 38.460 0.058 0.000 1.296 270 Y HN 1.064 nan 8.280 nan 0.000 0.470 271 M N 1.691 121.403 119.600 0.187 0.000 2.569 271 M HA 0.815 5.293 4.480 -0.003 0.000 0.279 271 M C -2.320 174.108 176.300 0.213 0.000 1.253 271 M CA -0.808 54.547 55.300 0.092 0.000 0.867 271 M CB 2.525 35.173 32.600 0.080 0.000 1.727 271 M HN 0.591 nan 8.290 nan 0.000 0.467 272 I N 0.660 121.318 120.570 0.146 0.000 2.571 272 I HA 0.555 4.723 4.170 -0.003 0.000 0.289 272 I C -1.417 174.729 176.117 0.048 0.000 1.115 272 I CA -0.337 61.026 61.300 0.106 0.000 1.045 272 I CB 2.250 40.317 38.000 0.111 0.000 1.238 272 I HN 0.923 nan 8.210 nan 0.000 0.424 273 E N 5.181 125.385 120.200 0.007 0.000 2.263 273 E HA 0.541 4.889 4.350 -0.003 0.000 0.268 273 E C -1.259 175.288 176.600 -0.088 0.000 0.884 273 E CA -0.524 55.863 56.400 -0.022 0.000 0.766 273 E CB 1.763 31.462 29.700 -0.001 0.000 1.196 273 E HN 0.634 nan 8.360 nan 0.000 0.416 274 S N 2.521 118.182 115.700 -0.064 0.000 2.593 274 S HA 0.753 5.221 4.470 -0.003 0.000 0.297 274 S C 0.676 175.234 174.600 -0.070 0.000 1.112 274 S CA -0.436 57.711 58.200 -0.089 0.000 1.043 274 S CB 1.628 64.802 63.200 -0.042 0.000 1.054 274 S HN 0.589 nan 8.310 nan 0.000 0.516 275 G N 0.662 109.413 108.800 -0.082 0.000 2.683 275 G HA2 0.308 4.266 3.960 -0.003 0.000 0.260 275 G HA3 0.308 4.266 3.960 -0.003 0.000 0.260 275 G C 1.029 175.931 174.900 0.002 0.000 1.238 275 G CA -0.162 44.925 45.100 -0.022 0.000 0.934 275 G HN 1.235 nan 8.290 nan 0.000 0.534 276 S N -1.372 114.340 115.700 0.019 0.000 2.474 276 S HA -0.017 4.450 4.470 -0.003 0.000 0.235 276 S C 1.291 175.903 174.600 0.020 0.000 0.997 276 S CA 1.017 59.229 58.200 0.020 0.000 0.949 276 S CB 0.017 63.231 63.200 0.023 0.000 0.766 276 S HN 0.538 nan 8.310 nan 0.000 0.517 277 K N 0.616 121.029 120.400 0.022 0.000 2.618 277 K HA 0.401 4.718 4.320 -0.003 0.000 0.207 277 K C -0.913 175.703 176.600 0.027 0.000 1.058 277 K CA -0.208 56.095 56.287 0.027 0.000 1.086 277 K CB 0.619 33.139 32.500 0.034 0.000 0.827 277 K HN 0.236 nan 8.250 nan 0.000 0.481 278 L N 0.950 122.184 121.223 0.018 0.000 2.436 278 L HA 0.505 4.843 4.340 -0.003 0.000 0.268 278 L C -1.128 175.753 176.870 0.019 0.000 0.974 278 L CA -0.472 54.379 54.840 0.018 0.000 0.826 278 L CB 1.637 43.696 42.059 -0.000 0.000 1.291 278 L HN 0.309 nan 8.230 nan 0.000 0.406 279 C N 0.000 119.319 119.300 0.032 0.000 2.653 279 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 279 C CA 0.000 59.036 59.018 0.031 0.000 1.963 279 C CB 0.000 27.758 27.740 0.029 0.000 2.134 279 C HN 0.000 nan 8.230 nan 0.000 0.568