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 2hik_1_Y DATA FIRST_RESID 3 DATA SEQUENCE KAKVIDAVSF SYILRTVGDF LSEANFIVTK EGIRVSGIDP SRVVFLDIFL DATA SEQUENCE PSSYFEGFEV SQEKEIIGFK LEDVNDILKR VLKDDTLILS SNESKLTLTF DATA SEQUENCE DGEFTRSFEL PLIQVESTQP PSVNLEFPFK AQLLTITFAD IIDELSDLGE DATA SEQUENCE VLNIHSKENK LYFEVIGDLS TAKVELSTDN GTLLEASGAD VSSSYGXEYV DATA SEQUENCE ANTTKXRRAS DSXELYFGSQ IPLKLRFKLP QEGYGDFYIA PR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.347 176.600 -0.421 0.000 0.988 3 K CA 0.000 56.087 56.287 -0.333 0.000 0.838 3 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 4 A N 3.298 125.882 122.820 -0.393 0.000 2.498 4 A HA 0.741 5.062 4.320 0.003 0.000 0.298 4 A C -1.503 175.935 177.584 -0.243 0.000 1.075 4 A CA -0.730 51.077 52.037 -0.384 0.000 0.714 4 A CB 1.848 20.403 19.000 -0.742 0.000 1.299 4 A HN 0.507 nan 8.150 nan 0.000 0.407 5 K N 1.686 122.055 120.400 -0.052 0.000 2.579 5 K HA 0.556 4.877 4.320 0.003 0.000 0.250 5 K C -1.643 175.009 176.600 0.087 0.000 0.952 5 K CA -0.385 55.890 56.287 -0.020 0.000 0.857 5 K CB 1.634 34.116 32.500 -0.030 0.000 1.123 5 K HN 0.493 nan 8.250 nan 0.000 0.433 6 V N 6.671 126.584 119.914 -0.002 0.000 2.406 6 V HA 0.148 4.270 4.120 0.003 0.000 0.272 6 V C 1.563 177.590 176.094 -0.112 0.000 1.043 6 V CA -0.524 61.709 62.300 -0.112 0.000 0.915 6 V CB 0.775 32.490 31.823 -0.180 0.000 0.988 6 V HN 0.786 nan 8.190 nan 0.000 0.466 7 I N 0.124 120.607 120.570 -0.146 0.000 2.394 7 I HA 0.046 4.218 4.170 0.003 0.000 0.251 7 I C 0.844 176.926 176.117 -0.057 0.000 1.136 7 I CA 1.126 62.373 61.300 -0.089 0.000 1.425 7 I CB 0.001 37.943 38.000 -0.095 0.000 1.079 7 I HN 0.492 nan 8.210 nan 0.000 0.425 8 D N 1.655 122.009 120.400 -0.077 0.000 2.499 8 D HA 0.446 5.088 4.640 0.003 0.000 0.225 8 D C 1.065 177.418 176.300 0.089 0.000 1.124 8 D CA -0.014 53.988 54.000 0.002 0.000 0.938 8 D CB 1.584 42.383 40.800 -0.001 0.000 1.014 8 D HN 0.251 nan 8.370 nan 0.000 0.517 9 A N 2.830 125.719 122.820 0.115 0.000 1.930 9 A HA -0.104 4.218 4.320 0.003 0.000 0.217 9 A C 2.172 179.929 177.584 0.289 0.000 1.175 9 A CA 1.149 53.316 52.037 0.216 0.000 0.627 9 A CB -0.329 18.829 19.000 0.263 0.000 0.815 9 A HN 0.448 nan 8.150 nan 0.000 0.443 10 V N 1.082 121.116 119.914 0.201 0.000 2.287 10 V HA -0.275 3.847 4.120 0.003 0.000 0.248 10 V C 2.985 179.254 176.094 0.291 0.000 1.053 10 V CA 2.468 64.900 62.300 0.220 0.000 1.027 10 V CB -1.339 30.557 31.823 0.121 0.000 0.646 10 V HN 0.802 nan 8.190 nan 0.000 0.447 11 S N 0.191 116.021 115.700 0.217 0.000 2.368 11 S HA -0.219 4.253 4.470 0.003 0.000 0.224 11 S C 1.994 176.779 174.600 0.310 0.000 1.029 11 S CA 1.544 59.865 58.200 0.202 0.000 0.988 11 S CB -0.840 62.451 63.200 0.151 0.000 0.838 11 S HN 0.534 nan 8.310 nan 0.000 0.462 12 F N 2.823 122.909 119.950 0.226 0.000 2.134 12 F HA -0.067 4.462 4.527 0.002 0.000 0.299 12 F C 2.780 178.720 175.800 0.232 0.000 1.097 12 F CA 1.574 59.724 58.000 0.250 0.000 1.264 12 F CB -0.787 38.366 39.000 0.255 0.000 1.001 12 F HN 0.361 nan 8.300 nan 0.000 0.479 13 S N -0.502 115.463 115.700 0.441 0.000 2.380 13 S HA -0.309 4.162 4.470 0.003 0.000 0.229 13 S C 2.020 176.682 174.600 0.103 0.000 1.043 13 S CA 1.876 60.246 58.200 0.283 0.000 1.038 13 S CB -0.925 62.444 63.200 0.282 0.000 0.872 13 S HN 0.550 nan 8.310 nan 0.000 0.456 14 Y N 1.103 121.426 120.300 0.037 0.000 2.263 14 Y HA 0.173 4.725 4.550 0.003 0.000 0.292 14 Y C 2.231 178.107 175.900 -0.040 0.000 1.130 14 Y CA 0.887 58.984 58.100 -0.004 0.000 1.179 14 Y CB -0.428 38.031 38.460 -0.000 0.000 0.998 14 Y HN 0.247 nan 8.280 nan 0.000 0.532 15 I N -0.807 119.800 120.570 0.062 0.000 2.151 15 I HA -0.351 3.820 4.170 0.003 0.000 0.243 15 I C 1.824 177.920 176.117 -0.036 0.000 1.080 15 I CA 1.409 62.692 61.300 -0.028 0.000 1.339 15 I CB -0.385 37.517 38.000 -0.165 0.000 1.039 15 I HN 0.159 nan 8.210 nan 0.000 0.409 16 L N -0.172 120.965 121.223 -0.142 0.000 2.313 16 L HA -0.066 4.276 4.340 0.003 0.000 0.214 16 L C 2.387 179.272 176.870 0.025 0.000 1.119 16 L CA 1.343 56.165 54.840 -0.030 0.000 0.809 16 L CB -0.615 41.421 42.059 -0.038 0.000 0.933 16 L HN 0.068 nan 8.230 nan 0.000 0.449 17 R N -1.378 119.100 120.500 -0.037 0.000 2.153 17 R HA -0.065 4.277 4.340 0.003 0.000 0.218 17 R C 1.961 178.223 176.300 -0.063 0.000 1.072 17 R CA 1.298 57.346 56.100 -0.086 0.000 0.990 17 R CB 0.001 30.158 30.300 -0.238 0.000 0.889 17 R HN 0.287 nan 8.270 nan 0.000 0.452 18 T N -0.252 114.301 114.554 -0.002 0.000 2.857 18 T HA -0.075 4.277 4.350 0.003 0.000 0.266 18 T C 1.786 176.609 174.700 0.205 0.000 1.048 18 T CA 1.239 63.362 62.100 0.040 0.000 1.139 18 T CB -0.102 68.807 68.868 0.068 0.000 0.874 18 T HN -0.012 nan 8.240 nan 0.000 0.455 19 V N 1.796 121.866 119.914 0.260 0.000 2.343 19 V HA -0.112 4.010 4.120 0.003 0.000 0.247 19 V C 2.933 179.138 176.094 0.185 0.000 1.051 19 V CA 1.972 64.455 62.300 0.306 0.000 1.036 19 V CB -1.438 30.503 31.823 0.198 0.000 0.654 19 V HN 0.600 nan 8.190 nan 0.000 0.451 20 G N -0.628 108.217 108.800 0.075 0.000 2.479 20 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 20 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 20 G C 1.226 176.090 174.900 -0.060 0.000 1.115 20 G CA 0.906 46.011 45.100 0.009 0.000 0.757 20 G HN 0.491 nan 8.290 nan 0.000 0.560 21 D N -0.002 120.302 120.400 -0.160 0.000 2.178 21 D HA -0.019 4.622 4.640 0.003 0.000 0.202 21 D C 1.981 178.049 176.300 -0.387 0.000 0.974 21 D CA 0.686 54.468 54.000 -0.363 0.000 0.841 21 D CB -0.098 40.327 40.800 -0.625 0.000 0.953 21 D HN 0.459 nan 8.370 nan 0.000 0.478 22 F N 0.020 120.025 119.950 0.091 0.000 2.343 22 F HA 0.196 4.725 4.527 0.003 0.000 0.286 22 F C 1.126 176.954 175.800 0.046 0.000 1.057 22 F CA 0.010 58.075 58.000 0.109 0.000 1.365 22 F CB 0.065 39.165 39.000 0.168 0.000 1.114 22 F HN -0.277 nan 8.300 nan 0.000 0.545 23 L N 0.455 121.794 121.223 0.194 0.000 2.322 23 L HA 0.323 4.664 4.340 0.003 0.000 0.279 23 L C 1.292 178.152 176.870 -0.016 0.000 1.036 23 L CA -0.443 54.427 54.840 0.050 0.000 0.807 23 L CB 1.614 43.666 42.059 -0.011 0.000 1.226 23 L HN 0.062 nan 8.230 nan 0.000 0.433 24 S N 0.656 116.328 115.700 -0.046 0.000 2.425 24 S HA 0.094 4.565 4.470 0.003 0.000 0.225 24 S C 0.439 174.959 174.600 -0.134 0.000 1.024 24 S CA 0.120 58.280 58.200 -0.067 0.000 0.951 24 S CB 0.044 63.215 63.200 -0.048 0.000 0.796 24 S HN 0.742 nan 8.310 nan 0.000 0.498 25 E N -0.242 119.842 120.200 -0.193 0.000 2.367 25 E HA 0.802 5.154 4.350 0.003 0.000 0.273 25 E C -1.007 175.324 176.600 -0.449 0.000 0.903 25 E CA -0.702 55.498 56.400 -0.333 0.000 0.764 25 E CB 2.381 31.944 29.700 -0.229 0.000 1.252 25 E HN 0.384 nan 8.360 nan 0.000 0.446 26 A N 1.956 124.294 122.820 -0.802 0.000 2.568 26 A HA 0.711 5.032 4.320 0.003 0.000 0.291 26 A C -1.567 175.640 177.584 -0.628 0.000 1.159 26 A CA -0.854 50.770 52.037 -0.688 0.000 0.679 26 A CB 1.489 20.110 19.000 -0.631 0.000 1.285 26 A HN 0.632 nan 8.150 nan 0.000 0.428 27 N N -0.543 118.015 118.700 -0.236 0.000 2.346 27 N HA 0.552 5.294 4.740 0.003 0.000 0.289 27 N C -1.556 174.036 175.510 0.136 0.000 1.027 27 N CA -0.246 52.810 53.050 0.010 0.000 0.864 27 N CB 1.513 40.025 38.487 0.041 0.000 1.370 27 N HN 0.476 nan 8.380 nan 0.000 0.481 28 F N 2.203 122.391 119.950 0.397 0.000 2.502 28 F HA 0.240 4.769 4.527 0.002 0.000 0.371 28 F C 0.414 176.322 175.800 0.180 0.000 1.083 28 F CA -0.424 57.730 58.000 0.256 0.000 1.174 28 F CB 0.225 39.319 39.000 0.156 0.000 1.096 28 F HN 0.267 nan 8.300 nan 0.000 0.545 29 I N 5.230 126.014 120.570 0.356 0.000 2.282 29 I HA 0.150 4.322 4.170 0.003 0.000 0.290 29 I C -0.661 175.615 176.117 0.264 0.000 1.090 29 I CA -0.327 61.128 61.300 0.258 0.000 1.231 29 I CB 0.509 38.639 38.000 0.217 0.000 1.434 29 I HN 0.200 nan 8.210 nan 0.000 0.487 30 V N 5.279 125.328 119.914 0.225 0.000 2.304 30 V HA 0.320 4.442 4.120 0.003 0.000 0.269 30 V C 0.439 176.660 176.094 0.212 0.000 1.036 30 V CA -0.294 62.139 62.300 0.221 0.000 0.840 30 V CB 0.989 32.884 31.823 0.120 0.000 1.036 30 V HN 0.764 nan 8.190 nan 0.000 0.466 31 T N 2.637 117.357 114.554 0.278 0.000 2.942 31 T HA 0.378 4.729 4.350 0.003 0.000 0.289 31 T C 1.255 176.162 174.700 0.344 0.000 1.044 31 T CA -0.400 61.849 62.100 0.247 0.000 1.023 31 T CB 1.658 70.657 68.868 0.218 0.000 1.123 31 T HN 0.748 nan 8.240 nan 0.000 0.512 32 K N 1.146 121.709 120.400 0.272 0.000 2.113 32 K HA -0.134 4.188 4.320 0.003 0.000 0.208 32 K C 1.349 178.142 176.600 0.321 0.000 1.047 32 K CA 1.961 58.441 56.287 0.321 0.000 0.928 32 K CB -0.255 32.357 32.500 0.187 0.000 0.716 32 K HN 0.714 nan 8.250 nan 0.000 0.446 33 E N 1.166 121.504 120.200 0.230 0.000 2.494 33 E HA 0.135 4.487 4.350 0.003 0.000 0.193 33 E C 0.684 177.338 176.600 0.091 0.000 1.074 33 E CA 0.525 57.038 56.400 0.188 0.000 0.867 33 E CB 0.235 30.082 29.700 0.245 0.000 0.924 33 E HN 0.502 nan 8.360 nan 0.000 0.502 34 G N 0.749 109.494 108.800 -0.091 0.000 2.354 34 G HA2 0.029 3.991 3.960 0.003 0.000 0.582 34 G HA3 0.029 3.991 3.960 0.003 0.000 0.582 34 G C -1.229 173.610 174.900 -0.102 0.000 1.316 34 G CA -0.775 44.031 45.100 -0.491 0.000 0.995 34 G HN 0.105 nan 8.290 nan 0.000 0.573 35 I N 0.588 121.096 120.570 -0.104 0.000 2.331 35 I HA 0.548 4.720 4.170 0.003 0.000 0.292 35 I C 0.604 176.763 176.117 0.069 0.000 0.998 35 I CA -0.577 60.797 61.300 0.123 0.000 1.267 35 I CB 1.618 39.737 38.000 0.198 0.000 1.386 35 I HN 0.583 nan 8.210 nan 0.000 0.476 36 R N 5.496 126.157 120.500 0.268 0.000 2.514 36 R HA 0.682 5.024 4.340 0.003 0.000 0.301 36 R C -1.750 174.729 176.300 0.298 0.000 0.962 36 R CA -0.452 55.847 56.100 0.331 0.000 0.882 36 R CB 1.661 32.238 30.300 0.462 0.000 1.143 36 R HN 0.439 nan 8.270 nan 0.000 0.452 37 V N 4.541 124.599 119.914 0.240 0.000 2.376 37 V HA 0.446 4.568 4.120 0.003 0.000 0.287 37 V C -0.801 175.379 176.094 0.143 0.000 1.015 37 V CA -0.485 61.935 62.300 0.199 0.000 0.834 37 V CB 1.313 33.261 31.823 0.209 0.000 1.001 37 V HN 1.010 nan 8.190 nan 0.000 0.428 38 S N 2.697 118.476 115.700 0.132 0.000 2.671 38 S HA 1.039 5.511 4.470 0.003 0.000 0.299 38 S C -0.095 174.528 174.600 0.040 0.000 1.116 38 S CA -0.498 57.793 58.200 0.150 0.000 0.912 38 S CB 2.444 65.801 63.200 0.262 0.000 1.130 38 S HN 1.483 nan 8.310 nan 0.000 0.501 39 G N -0.378 108.396 108.800 -0.044 0.000 2.368 39 G HA2 0.401 4.362 3.960 0.003 0.000 0.303 39 G HA3 0.401 4.362 3.960 0.003 0.000 0.303 39 G C -1.960 172.672 174.900 -0.446 0.000 1.590 39 G CA -0.838 44.120 45.100 -0.236 0.000 0.938 39 G HN 0.930 nan 8.290 nan 0.000 0.675 40 I N 1.180 121.454 120.570 -0.493 0.000 2.493 40 I HA 0.457 4.629 4.170 0.003 0.000 0.298 40 I C 0.214 176.223 176.117 -0.179 0.000 0.998 40 I CA -1.064 59.967 61.300 -0.448 0.000 1.137 40 I CB 1.439 39.098 38.000 -0.568 0.000 1.310 40 I HN 0.759 nan 8.210 nan 0.000 0.445 41 D N 7.223 127.575 120.400 -0.080 0.000 2.360 41 D HA 0.112 4.754 4.640 0.003 0.000 0.242 41 D C -2.109 174.202 176.300 0.019 0.000 1.184 41 D CA -1.156 52.873 54.000 0.048 0.000 0.930 41 D CB 1.274 42.187 40.800 0.187 0.000 1.161 41 D HN 0.277 nan 8.370 nan 0.000 0.447 42 P HA -0.150 nan 4.420 nan 0.000 0.216 42 P C 1.430 178.756 177.300 0.044 0.000 1.150 42 P CA 1.866 64.988 63.100 0.037 0.000 0.837 42 P CB -0.082 31.649 31.700 0.052 0.000 0.786 43 S N -1.535 114.216 115.700 0.084 0.000 2.607 43 S HA -0.010 4.461 4.470 0.003 0.000 0.224 43 S C 0.804 175.416 174.600 0.021 0.000 0.969 43 S CA -0.038 58.214 58.200 0.086 0.000 0.927 43 S CB -0.793 62.524 63.200 0.196 0.000 0.772 43 S HN -0.058 nan 8.310 nan 0.000 0.533 44 R N -0.619 119.872 120.500 -0.015 0.000 3.641 44 R HA -0.117 4.224 4.340 0.003 0.000 0.286 44 R C 0.500 176.762 176.300 -0.063 0.000 1.153 44 R CA 0.858 56.931 56.100 -0.045 0.000 0.775 44 R CB -2.875 27.410 30.300 -0.025 0.000 1.215 44 R HN 0.524 nan 8.270 nan 0.000 0.474 45 V N -0.845 118.982 119.914 -0.145 0.000 2.922 45 V HA 0.070 4.191 4.120 0.003 0.000 0.242 45 V C 1.063 177.035 176.094 -0.204 0.000 1.094 45 V CA 1.035 63.196 62.300 -0.232 0.000 1.106 45 V CB 0.654 32.146 31.823 -0.551 0.000 0.799 45 V HN 0.061 nan 8.190 nan 0.000 0.474 46 V N 0.619 120.390 119.914 -0.240 0.000 2.435 46 V HA 0.405 4.527 4.120 0.003 0.000 0.290 46 V C -0.859 175.204 176.094 -0.052 0.000 1.030 46 V CA -0.414 61.779 62.300 -0.179 0.000 0.881 46 V CB 1.617 33.185 31.823 -0.425 0.000 0.983 46 V HN 0.316 nan 8.190 nan 0.000 0.445 47 F N 6.676 126.598 119.950 -0.047 0.000 2.403 47 F HA 0.684 5.213 4.527 0.002 0.000 0.355 47 F C -0.332 175.477 175.800 0.016 0.000 1.119 47 F CA -1.113 56.889 58.000 0.003 0.000 1.007 47 F CB 1.310 40.326 39.000 0.025 0.000 1.194 47 F HN 0.485 nan 8.300 nan 0.000 0.443 48 L N 3.208 124.585 121.223 0.257 0.000 2.325 48 L HA 0.725 5.066 4.340 0.003 0.000 0.278 48 L C -1.388 175.557 176.870 0.125 0.000 1.023 48 L CA -0.482 54.308 54.840 -0.083 0.000 0.811 48 L CB 1.667 43.517 42.059 -0.349 0.000 1.249 48 L HN 0.450 nan 8.230 nan 0.000 0.431 49 D N 2.528 122.908 120.400 -0.033 0.000 2.386 49 D HA 0.497 5.138 4.640 0.003 0.000 0.247 49 D C -1.482 174.872 176.300 0.089 0.000 1.336 49 D CA -0.008 54.074 54.000 0.137 0.000 0.976 49 D CB 0.975 41.920 40.800 0.241 0.000 1.257 49 D HN 0.562 nan 8.370 nan 0.000 0.570 50 I N 3.785 124.374 120.570 0.032 0.000 2.339 50 I HA 0.398 4.569 4.170 0.003 0.000 0.290 50 I C -0.840 175.243 176.117 -0.056 0.000 0.994 50 I CA -0.682 60.595 61.300 -0.038 0.000 1.191 50 I CB 1.050 39.024 38.000 -0.043 0.000 1.343 50 I HN 0.273 nan 8.210 nan 0.000 0.458 51 F N 7.742 127.342 119.950 -0.583 0.000 2.449 51 F HA 0.616 5.144 4.527 0.003 0.000 0.342 51 F C -1.145 174.344 175.800 -0.520 0.000 1.127 51 F CA -0.782 56.867 58.000 -0.586 0.000 0.975 51 F CB 0.978 39.433 39.000 -0.909 0.000 1.146 51 F HN 0.154 nan 8.300 nan 0.000 0.444 52 L N 8.748 129.422 121.223 -0.916 0.000 2.301 52 L HA 0.461 4.803 4.340 0.003 0.000 0.278 52 L C -2.395 173.883 176.870 -0.987 0.000 1.022 52 L CA -1.951 52.360 54.840 -0.882 0.000 0.854 52 L CB 0.995 42.708 42.059 -0.577 0.000 1.226 52 L HN 0.440 nan 8.230 nan 0.000 0.429 53 P HA 0.058 nan 4.420 nan 0.000 0.273 53 P C 0.846 177.916 177.300 -0.384 0.000 1.250 53 P CA -0.241 62.501 63.100 -0.597 0.000 0.793 53 P CB 0.886 32.502 31.700 -0.138 0.000 1.011 54 S N 0.413 115.905 115.700 -0.347 0.000 2.372 54 S HA -0.203 4.269 4.470 0.003 0.000 0.227 54 S C 1.884 176.414 174.600 -0.117 0.000 1.044 54 S CA 2.355 60.320 58.200 -0.391 0.000 1.050 54 S CB -1.036 62.084 63.200 -0.134 0.000 0.901 54 S HN 0.431 nan 8.310 nan 0.000 0.447 55 S N -0.362 115.304 115.700 -0.057 0.000 2.447 55 S HA -0.028 4.443 4.470 0.003 0.000 0.233 55 S C 1.382 175.948 174.600 -0.056 0.000 1.006 55 S CA 0.892 59.082 58.200 -0.017 0.000 0.957 55 S CB -0.505 62.696 63.200 0.002 0.000 0.773 55 S HN 0.741 nan 8.310 nan 0.000 0.507 56 Y N 1.675 121.803 120.300 -0.286 0.000 2.274 56 Y HA -0.004 4.547 4.550 0.002 0.000 0.290 56 Y C -0.051 175.537 175.900 -0.521 0.000 1.145 56 Y CA 0.744 58.570 58.100 -0.457 0.000 1.203 56 Y CB -0.155 37.892 38.460 -0.689 0.000 0.984 56 Y HN 0.109 nan 8.280 nan 0.000 0.533 57 F N 2.093 121.973 119.950 -0.117 0.000 2.410 57 F HA 0.249 4.777 4.527 0.002 0.000 0.349 57 F C 0.078 175.844 175.800 -0.057 0.000 1.117 57 F CA -1.174 56.755 58.000 -0.117 0.000 1.104 57 F CB 0.588 39.617 39.000 0.049 0.000 1.122 57 F HN 0.014 nan 8.300 nan 0.000 0.483 58 E N 1.959 122.201 120.200 0.070 0.000 2.130 58 E HA 0.523 4.874 4.350 0.003 0.000 0.284 58 E C 0.212 176.859 176.600 0.079 0.000 1.018 58 E CA -0.746 55.688 56.400 0.056 0.000 0.817 58 E CB 1.270 30.968 29.700 -0.002 0.000 1.078 58 E HN 0.949 nan 8.360 nan 0.000 0.396 59 G N 3.651 112.508 108.800 0.094 0.000 2.799 59 G HA2 -0.258 3.703 3.960 0.003 0.000 0.271 59 G HA3 -0.258 3.703 3.960 0.003 0.000 0.271 59 G C -1.039 173.930 174.900 0.115 0.000 1.067 59 G CA -0.258 44.883 45.100 0.069 0.000 1.251 59 G HN 0.528 nan 8.290 nan 0.000 0.560 60 F N 1.959 121.901 119.950 -0.013 0.000 2.403 60 F HA 0.646 5.174 4.527 0.002 0.000 0.355 60 F C 0.124 175.886 175.800 -0.063 0.000 1.119 60 F CA -0.968 56.998 58.000 -0.057 0.000 1.007 60 F CB 1.259 40.273 39.000 0.023 0.000 1.194 60 F HN 0.305 nan 8.300 nan 0.000 0.443 61 E N 5.219 125.077 120.200 -0.571 0.000 2.176 61 E HA 0.480 4.831 4.350 0.003 0.000 0.267 61 E C -1.192 175.045 176.600 -0.605 0.000 0.893 61 E CA -1.105 55.032 56.400 -0.437 0.000 0.761 61 E CB 2.412 31.964 29.700 -0.248 0.000 1.133 61 E HN 0.445 nan 8.360 nan 0.000 0.409 62 V N 0.748 120.409 119.914 -0.421 0.000 2.394 62 V HA 0.237 4.359 4.120 0.003 0.000 0.282 62 V C 1.039 177.030 176.094 -0.172 0.000 1.031 62 V CA -0.404 61.710 62.300 -0.310 0.000 0.881 62 V CB 1.347 33.075 31.823 -0.160 0.000 0.982 62 V HN 0.795 nan 8.190 nan 0.000 0.451 63 S N 2.568 118.178 115.700 -0.150 0.000 2.501 63 S HA 0.103 4.574 4.470 0.003 0.000 0.220 63 S C 0.549 175.116 174.600 -0.056 0.000 0.997 63 S CA 0.432 58.574 58.200 -0.096 0.000 0.919 63 S CB -0.283 62.861 63.200 -0.093 0.000 0.778 63 S HN 1.081 nan 8.310 nan 0.000 0.523 64 Q N -0.703 119.069 119.800 -0.046 0.000 2.565 64 Q HA 0.487 4.829 4.340 0.003 0.000 0.294 64 Q C -0.414 175.589 176.000 0.004 0.000 1.005 64 Q CA -0.911 54.883 55.803 -0.015 0.000 0.771 64 Q CB 0.624 29.360 28.738 -0.005 0.000 1.486 64 Q HN 0.015 nan 8.270 nan 0.000 0.422 65 E N 0.526 120.738 120.200 0.020 0.000 2.049 65 E HA -0.183 4.168 4.350 0.003 0.000 0.198 65 E C -0.160 176.476 176.600 0.060 0.000 1.007 65 E CA 1.841 58.265 56.400 0.040 0.000 0.809 65 E CB 0.149 29.872 29.700 0.038 0.000 0.749 65 E HN 0.392 nan 8.360 nan 0.000 0.450 66 K N 0.595 121.029 120.400 0.056 0.000 2.637 66 K HA 0.169 4.490 4.320 0.003 0.000 0.248 66 K C -1.813 174.828 176.600 0.068 0.000 0.971 66 K CA -0.209 56.124 56.287 0.077 0.000 0.858 66 K CB 1.501 34.049 32.500 0.080 0.000 1.170 66 K HN -0.108 nan 8.250 nan 0.000 0.443 67 E N 5.187 125.431 120.200 0.073 0.000 2.156 67 E HA 0.335 4.687 4.350 0.003 0.000 0.279 67 E C -0.827 175.839 176.600 0.110 0.000 0.965 67 E CA -0.673 55.768 56.400 0.068 0.000 0.789 67 E CB 0.863 30.583 29.700 0.034 0.000 1.098 67 E HN 0.582 nan 8.360 nan 0.000 0.397 68 I N 6.286 126.920 120.570 0.107 0.000 2.330 68 I HA 0.282 4.454 4.170 0.003 0.000 0.289 68 I C -0.430 175.778 176.117 0.152 0.000 1.001 68 I CA -0.618 60.763 61.300 0.135 0.000 1.193 68 I CB 1.105 39.165 38.000 0.100 0.000 1.345 68 I HN 0.472 nan 8.210 nan 0.000 0.461 69 I N 6.046 126.754 120.570 0.232 0.000 2.359 69 I HA 0.328 4.500 4.170 0.003 0.000 0.284 69 I C 0.766 177.072 176.117 0.315 0.000 1.018 69 I CA -0.292 61.172 61.300 0.273 0.000 1.173 69 I CB 1.408 39.625 38.000 0.361 0.000 1.326 69 I HN 0.576 nan 8.210 nan 0.000 0.462 70 G N 6.666 115.595 108.800 0.215 0.000 2.370 70 G HA2 0.564 4.526 3.960 0.003 0.000 0.272 70 G HA3 0.564 4.526 3.960 0.003 0.000 0.272 70 G C -0.856 174.192 174.900 0.247 0.000 1.208 70 G CA -0.153 45.039 45.100 0.154 0.000 0.856 70 G HN 0.584 nan 8.290 nan 0.000 0.500 71 F N 0.038 119.955 119.950 -0.055 0.000 2.628 71 F HA 0.615 5.143 4.527 0.002 0.000 0.309 71 F C -0.535 175.234 175.800 -0.053 0.000 1.108 71 F CA -1.614 56.364 58.000 -0.037 0.000 0.971 71 F CB 1.743 40.729 39.000 -0.023 0.000 1.279 71 F HN 0.431 nan 8.300 nan 0.000 0.441 72 K N 3.270 123.672 120.400 0.003 0.000 2.339 72 K HA 0.350 4.671 4.320 0.003 0.000 0.286 72 K C 0.230 176.846 176.600 0.026 0.000 1.050 72 K CA -0.427 55.823 56.287 -0.062 0.000 0.956 72 K CB 1.124 33.627 32.500 0.005 0.000 0.990 72 K HN 1.006 nan 8.250 nan 0.000 0.475 73 L N 3.676 124.853 121.223 -0.078 0.000 2.376 73 L HA -0.096 4.245 4.340 0.003 0.000 0.219 73 L C 2.165 179.079 176.870 0.073 0.000 1.133 73 L CA 1.001 55.866 54.840 0.042 0.000 0.816 73 L CB -0.169 41.866 42.059 -0.041 0.000 0.933 73 L HN 0.818 nan 8.230 nan 0.000 0.449 74 E N 0.039 120.260 120.200 0.034 0.000 2.016 74 E HA -0.208 4.144 4.350 0.003 0.000 0.190 74 E C 1.524 178.152 176.600 0.048 0.000 0.985 74 E CA 1.335 57.750 56.400 0.026 0.000 0.802 74 E CB 0.184 29.888 29.700 0.007 0.000 0.762 74 E HN 0.397 nan 8.360 nan 0.000 0.448 75 D N 0.197 120.637 120.400 0.067 0.000 2.104 75 D HA -0.161 4.481 4.640 0.003 0.000 0.194 75 D C 2.027 178.378 176.300 0.086 0.000 0.994 75 D CA 0.941 54.986 54.000 0.074 0.000 0.830 75 D CB -0.318 40.536 40.800 0.091 0.000 0.959 75 D HN 0.098 nan 8.370 nan 0.000 0.452 76 V N 1.279 121.290 119.914 0.161 0.000 2.379 76 V HA -0.151 3.971 4.120 0.003 0.000 0.245 76 V C 2.062 178.217 176.094 0.101 0.000 1.044 76 V CA 1.213 63.601 62.300 0.148 0.000 1.036 76 V CB -0.341 31.609 31.823 0.212 0.000 0.664 76 V HN 0.154 nan 8.190 nan 0.000 0.453 77 N N 0.249 119.012 118.700 0.105 0.000 2.223 77 N HA -0.160 4.581 4.740 0.003 0.000 0.185 77 N C 1.511 177.018 175.510 -0.005 0.000 1.016 77 N CA 1.414 54.492 53.050 0.046 0.000 0.863 77 N CB -0.340 38.161 38.487 0.022 0.000 0.983 77 N HN 0.453 nan 8.380 nan 0.000 0.429 78 D N 0.776 121.169 120.400 -0.011 0.000 2.123 78 D HA -0.136 4.505 4.640 0.003 0.000 0.196 78 D C 1.999 178.228 176.300 -0.117 0.000 0.992 78 D CA 0.750 54.722 54.000 -0.047 0.000 0.833 78 D CB -0.178 40.607 40.800 -0.025 0.000 0.954 78 D HN 0.471 nan 8.370 nan 0.000 0.455 79 I N -1.694 118.779 120.570 -0.161 0.000 2.617 79 I HA -0.042 4.130 4.170 0.003 0.000 0.256 79 I C 1.863 177.896 176.117 -0.139 0.000 1.167 79 I CA 0.984 62.042 61.300 -0.403 0.000 1.469 79 I CB -0.320 37.345 38.000 -0.559 0.000 1.098 79 I HN -0.115 nan 8.210 nan 0.000 0.436 80 L N 0.451 121.693 121.223 0.032 0.000 2.376 80 L HA 0.031 4.373 4.340 0.003 0.000 0.219 80 L C 2.192 179.076 176.870 0.022 0.000 1.133 80 L CA 0.807 55.747 54.840 0.167 0.000 0.816 80 L CB -0.512 41.656 42.059 0.182 0.000 0.933 80 L HN 0.234 nan 8.230 nan 0.000 0.449 81 K N -0.190 120.176 120.400 -0.056 0.000 2.439 81 K HA -0.013 4.308 4.320 0.003 0.000 0.197 81 K C 1.303 177.830 176.600 -0.122 0.000 1.041 81 K CA 0.361 56.596 56.287 -0.087 0.000 0.970 81 K CB 0.208 32.660 32.500 -0.079 0.000 0.773 81 K HN 0.152 nan 8.250 nan 0.000 0.479 82 R N 0.712 121.101 120.500 -0.185 0.000 2.356 82 R HA 0.121 4.462 4.340 0.003 0.000 0.234 82 R C 0.097 176.059 176.300 -0.563 0.000 0.929 82 R CA -0.021 55.932 56.100 -0.245 0.000 1.084 82 R CB -0.454 29.745 30.300 -0.169 0.000 1.105 82 R HN -0.071 nan 8.270 nan 0.000 0.515 83 V N 2.222 121.787 119.914 -0.582 0.000 2.740 83 V HA 0.042 4.164 4.120 0.003 0.000 0.303 83 V C 0.883 176.760 176.094 -0.362 0.000 1.054 83 V CA 0.228 62.118 62.300 -0.683 0.000 1.106 83 V CB 0.781 32.471 31.823 -0.222 0.000 0.957 83 V HN 0.085 nan 8.190 nan 0.000 0.486 84 L N 3.580 124.610 121.223 -0.322 0.000 2.322 84 L HA 0.452 4.793 4.340 0.003 0.000 0.269 84 L C 1.429 178.257 176.870 -0.071 0.000 1.012 84 L CA -0.688 54.065 54.840 -0.144 0.000 0.815 84 L CB 1.244 43.232 42.059 -0.119 0.000 1.295 84 L HN 0.612 nan 8.230 nan 0.000 0.438 85 K N 0.530 120.913 120.400 -0.028 0.000 2.077 85 K HA -0.241 4.081 4.320 0.003 0.000 0.213 85 K C 0.788 177.389 176.600 0.001 0.000 1.051 85 K CA 2.376 58.661 56.287 -0.004 0.000 0.929 85 K CB 0.155 32.656 32.500 0.001 0.000 0.715 85 K HN 0.653 nan 8.250 nan 0.000 0.451 86 D N 0.373 120.772 120.400 -0.002 0.000 2.338 86 D HA -0.028 4.614 4.640 0.003 0.000 0.208 86 D C -0.166 176.141 176.300 0.012 0.000 0.997 86 D CA 0.437 54.441 54.000 0.006 0.000 0.880 86 D CB -0.211 40.594 40.800 0.009 0.000 0.980 86 D HN 0.471 nan 8.370 nan 0.000 0.509 87 D N 0.460 120.864 120.400 0.007 0.000 2.368 87 D HA 0.149 4.790 4.640 0.003 0.000 0.240 87 D C 0.268 176.616 176.300 0.080 0.000 1.169 87 D CA -0.293 53.727 54.000 0.033 0.000 0.906 87 D CB 0.345 41.156 40.800 0.019 0.000 1.187 87 D HN -0.096 nan 8.370 nan 0.000 0.435 88 T N -1.502 113.100 114.554 0.080 0.000 2.824 88 T HA 0.361 4.713 4.350 0.003 0.000 0.280 88 T C 0.044 174.781 174.700 0.062 0.000 0.995 88 T CA -1.164 60.968 62.100 0.054 0.000 1.009 88 T CB 0.803 69.672 68.868 0.002 0.000 0.955 88 T HN 0.463 nan 8.240 nan 0.000 0.452 89 L N 4.353 125.580 121.223 0.007 0.000 2.268 89 L HA 0.434 4.775 4.340 0.003 0.000 0.289 89 L C -0.458 176.285 176.870 -0.211 0.000 1.064 89 L CA -0.829 53.928 54.840 -0.138 0.000 0.824 89 L CB 0.137 42.077 42.059 -0.199 0.000 1.202 89 L HN 0.756 nan 8.230 nan 0.000 0.433 90 I N 6.930 127.372 120.570 -0.213 0.000 2.243 90 I HA 0.109 4.281 4.170 0.003 0.000 0.289 90 I C 0.303 176.266 176.117 -0.256 0.000 1.140 90 I CA -0.404 60.776 61.300 -0.200 0.000 1.289 90 I CB 0.083 37.996 38.000 -0.144 0.000 1.498 90 I HN 0.481 nan 8.210 nan 0.000 0.561 91 L N 3.267 124.297 121.223 -0.321 0.000 2.315 91 L HA 0.607 4.948 4.340 0.003 0.000 0.283 91 L C 0.346 177.036 176.870 -0.301 0.000 1.089 91 L CA 0.121 54.761 54.840 -0.333 0.000 0.833 91 L CB 0.688 42.492 42.059 -0.424 0.000 1.170 91 L HN 0.497 nan 8.230 nan 0.000 0.442 92 S N 2.588 118.150 115.700 -0.229 0.000 2.671 92 S HA 0.958 5.430 4.470 0.003 0.000 0.299 92 S C -0.369 174.143 174.600 -0.146 0.000 1.116 92 S CA -0.049 58.031 58.200 -0.199 0.000 0.912 92 S CB 2.042 65.142 63.200 -0.166 0.000 1.130 92 S HN 1.102 nan 8.310 nan 0.000 0.501 93 S N 0.571 116.197 115.700 -0.122 0.000 2.543 93 S HA 0.598 5.069 4.470 0.003 0.000 0.274 93 S C -0.913 173.652 174.600 -0.057 0.000 1.149 93 S CA -0.928 57.229 58.200 -0.072 0.000 0.866 93 S CB 0.927 64.097 63.200 -0.050 0.000 1.111 93 S HN 1.021 nan 8.310 nan 0.000 0.457 94 N N 1.232 119.913 118.700 -0.031 0.000 2.909 94 N HA 0.421 5.162 4.740 0.003 0.000 0.326 94 N C 0.376 175.887 175.510 0.000 0.000 1.368 94 N CA -0.499 52.538 53.050 -0.021 0.000 0.797 94 N CB -0.551 37.925 38.487 -0.018 0.000 1.150 94 N HN 0.681 nan 8.380 nan 0.000 0.550 95 E N -1.004 119.199 120.200 0.007 0.000 2.447 95 E HA 0.235 4.586 4.350 0.003 0.000 0.195 95 E C 0.930 177.546 176.600 0.027 0.000 1.028 95 E CA 0.384 56.796 56.400 0.020 0.000 0.876 95 E CB 0.019 29.730 29.700 0.017 0.000 0.885 95 E HN 0.427 nan 8.360 nan 0.000 0.500 96 S N -0.054 115.658 115.700 0.021 0.000 2.412 96 S HA 0.172 4.644 4.470 0.003 0.000 0.223 96 S C 0.435 175.055 174.600 0.033 0.000 1.048 96 S CA 0.362 58.576 58.200 0.024 0.000 0.954 96 S CB 0.223 63.433 63.200 0.016 0.000 0.840 96 S HN 0.016 nan 8.310 nan 0.000 0.503 97 K N 0.823 121.239 120.400 0.027 0.000 2.468 97 K HA 0.472 4.794 4.320 0.003 0.000 0.252 97 K C -1.729 174.887 176.600 0.027 0.000 0.932 97 K CA -0.584 55.722 56.287 0.032 0.000 0.794 97 K CB 2.289 34.802 32.500 0.022 0.000 1.241 97 K HN -0.017 nan 8.250 nan 0.000 0.428 98 L N 2.470 123.720 121.223 0.045 0.000 2.268 98 L HA 0.283 4.624 4.340 0.003 0.000 0.289 98 L C -0.472 176.399 176.870 0.002 0.000 1.064 98 L CA 0.385 55.240 54.840 0.025 0.000 0.824 98 L CB 1.056 43.157 42.059 0.069 0.000 1.202 98 L HN 0.646 nan 8.230 nan 0.000 0.433 99 T N 6.166 120.697 114.554 -0.038 0.000 2.753 99 T HA 0.542 4.893 4.350 0.003 0.000 0.297 99 T C -0.412 174.225 174.700 -0.105 0.000 0.981 99 T CA -0.462 61.610 62.100 -0.047 0.000 0.956 99 T CB -0.170 68.668 68.868 -0.051 0.000 0.936 99 T HN 0.447 nan 8.240 nan 0.000 0.463 100 L N 5.442 126.604 121.223 -0.100 0.000 2.264 100 L HA 0.465 4.806 4.340 0.003 0.000 0.289 100 L C 0.569 177.259 176.870 -0.301 0.000 1.044 100 L CA -0.273 54.426 54.840 -0.235 0.000 0.807 100 L CB 1.746 43.654 42.059 -0.253 0.000 1.192 100 L HN 0.613 nan 8.230 nan 0.000 0.425 101 T N 3.107 117.437 114.554 -0.374 0.000 2.791 101 T HA 0.535 4.886 4.350 0.003 0.000 0.288 101 T C -0.351 174.133 174.700 -0.360 0.000 0.999 101 T CA -0.315 61.603 62.100 -0.304 0.000 0.952 101 T CB 0.280 69.043 68.868 -0.175 0.000 0.938 101 T HN 0.061 nan 8.240 nan 0.000 0.444 102 F N 2.301 122.238 119.950 -0.023 0.000 2.404 102 F HA 0.476 5.005 4.527 0.003 0.000 0.345 102 F C 0.719 176.445 175.800 -0.123 0.000 1.110 102 F CA -0.633 57.330 58.000 -0.063 0.000 1.130 102 F CB 0.977 39.946 39.000 -0.051 0.000 1.129 102 F HN 0.407 nan 8.300 nan 0.000 0.500 103 D N 1.959 122.411 120.400 0.086 0.000 2.575 103 D HA 0.548 5.190 4.640 0.003 0.000 0.250 103 D C 0.070 176.381 176.300 0.018 0.000 1.279 103 D CA -0.111 53.898 54.000 0.014 0.000 0.925 103 D CB 1.359 42.158 40.800 -0.002 0.000 1.261 103 D HN 0.626 nan 8.370 nan 0.000 0.567 104 G N 3.011 111.813 108.800 0.003 0.000 3.958 104 G HA2 -0.073 3.888 3.960 0.003 0.000 0.127 104 G HA3 -0.073 3.888 3.960 0.003 0.000 0.127 104 G C 0.771 175.700 174.900 0.048 0.000 1.260 104 G CA -0.101 45.010 45.100 0.019 0.000 1.105 104 G HN 0.386 nan 8.290 nan 0.000 0.431 105 E N -0.401 119.835 120.200 0.059 0.000 2.107 105 E HA 0.219 4.571 4.350 0.003 0.000 0.191 105 E C 0.293 177.106 176.600 0.355 0.000 0.982 105 E CA 1.112 57.623 56.400 0.185 0.000 0.809 105 E CB 0.048 29.895 29.700 0.245 0.000 0.756 105 E HN 0.470 nan 8.360 nan 0.000 0.459 106 F N -3.052 116.919 119.950 0.035 0.000 2.770 106 F HA 0.314 4.842 4.527 0.003 0.000 0.313 106 F C -0.962 174.867 175.800 0.047 0.000 1.154 106 F CA -1.367 56.651 58.000 0.030 0.000 0.923 106 F CB 0.900 39.911 39.000 0.018 0.000 1.301 106 F HN -0.459 nan 8.300 nan 0.000 0.449 107 T N 2.249 116.880 114.554 0.128 0.000 2.834 107 T HA 0.430 4.781 4.350 0.003 0.000 0.298 107 T C -0.370 174.317 174.700 -0.022 0.000 0.966 107 T CA -0.320 61.792 62.100 0.020 0.000 1.141 107 T CB 0.156 69.051 68.868 0.045 0.000 0.905 107 T HN 0.543 nan 8.240 nan 0.000 0.535 108 R N 2.384 122.828 120.500 -0.093 0.000 2.521 108 R HA 0.344 4.685 4.340 0.003 0.000 0.295 108 R C -0.641 175.577 176.300 -0.138 0.000 1.183 108 R CA -0.503 55.526 56.100 -0.118 0.000 0.957 108 R CB 1.417 31.662 30.300 -0.092 0.000 1.171 108 R HN 0.750 nan 8.270 nan 0.000 0.494 109 S N 2.689 118.255 115.700 -0.224 0.000 2.433 109 S HA 0.537 5.009 4.470 0.003 0.000 0.310 109 S C -0.388 174.027 174.600 -0.307 0.000 1.097 109 S CA -0.666 57.414 58.200 -0.201 0.000 1.103 109 S CB 0.626 63.749 63.200 -0.128 0.000 0.992 109 S HN 0.282 nan 8.310 nan 0.000 0.469 110 F N 1.381 121.294 119.950 -0.061 0.000 2.421 110 F HA 0.437 4.965 4.527 0.002 0.000 0.337 110 F C 0.859 176.641 175.800 -0.031 0.000 1.105 110 F CA -0.655 57.337 58.000 -0.014 0.000 1.049 110 F CB 1.396 40.407 39.000 0.019 0.000 1.139 110 F HN 0.589 nan 8.300 nan 0.000 0.479 111 E N 3.343 123.636 120.200 0.154 0.000 2.113 111 E HA 0.323 4.675 4.350 0.003 0.000 0.273 111 E C -1.290 175.375 176.600 0.109 0.000 0.924 111 E CA -0.688 55.766 56.400 0.090 0.000 0.764 111 E CB 1.500 31.227 29.700 0.045 0.000 1.104 111 E HN 0.260 nan 8.360 nan 0.000 0.406 112 L N 5.950 127.229 121.223 0.095 0.000 2.276 112 L HA 0.414 4.756 4.340 0.003 0.000 0.286 112 L C -2.514 174.409 176.870 0.087 0.000 1.024 112 L CA -2.585 52.315 54.840 0.100 0.000 0.826 112 L CB 0.936 43.062 42.059 0.111 0.000 1.211 112 L HN 0.337 nan 8.230 nan 0.000 0.422 113 P HA 0.070 nan 4.420 nan 0.000 0.265 113 P C -0.260 177.090 177.300 0.083 0.000 1.222 113 P CA -0.327 62.813 63.100 0.068 0.000 0.767 113 P CB 0.363 32.097 31.700 0.057 0.000 0.801 114 L N 4.992 126.266 121.223 0.086 0.000 2.578 114 L HA -0.001 4.340 4.340 0.003 0.000 0.279 114 L C 0.852 177.769 176.870 0.079 0.000 1.227 114 L CA 0.685 55.587 54.840 0.104 0.000 0.900 114 L CB -0.357 41.759 42.059 0.096 0.000 1.144 114 L HN 0.361 nan 8.230 nan 0.000 0.496 115 I N 0.280 120.898 120.570 0.081 0.000 2.676 115 I HA 0.396 4.567 4.170 0.003 0.000 0.309 115 I C -0.269 175.865 176.117 0.030 0.000 0.990 115 I CA -1.077 60.249 61.300 0.044 0.000 1.168 115 I CB 1.123 39.139 38.000 0.027 0.000 1.343 115 I HN 0.335 nan 8.210 nan 0.000 0.482 116 Q N 3.848 123.656 119.800 0.014 0.000 2.381 116 Q HA 0.329 4.671 4.340 0.003 0.000 0.243 116 Q C -0.803 175.188 176.000 -0.015 0.000 1.154 116 Q CA -0.139 55.668 55.803 0.006 0.000 0.899 116 Q CB 0.902 29.644 28.738 0.007 0.000 1.396 116 Q HN 0.534 nan 8.270 nan 0.000 0.485 117 V N 3.522 123.421 119.914 -0.026 0.000 2.398 117 V HA 0.180 4.301 4.120 0.003 0.000 0.286 117 V C 0.365 176.434 176.094 -0.042 0.000 1.026 117 V CA -0.901 61.363 62.300 -0.060 0.000 0.868 117 V CB 1.743 33.492 31.823 -0.124 0.000 0.982 117 V HN 0.511 nan 8.190 nan 0.000 0.443 118 E N 3.213 123.386 120.200 -0.045 0.000 2.217 118 E HA 0.178 4.529 4.350 0.003 0.000 0.279 118 E C 0.408 176.986 176.600 -0.037 0.000 1.068 118 E CA -0.041 56.340 56.400 -0.031 0.000 0.882 118 E CB 0.899 30.580 29.700 -0.031 0.000 1.039 118 E HN 0.758 nan 8.360 nan 0.000 0.418 119 S N 2.340 118.031 115.700 -0.016 0.000 2.593 119 S HA 0.374 4.845 4.470 0.003 0.000 0.269 119 S C 0.325 174.921 174.600 -0.007 0.000 1.334 119 S CA -0.719 57.477 58.200 -0.006 0.000 1.015 119 S CB 0.833 64.049 63.200 0.027 0.000 0.912 119 S HN 0.493 nan 8.310 nan 0.000 0.541 120 T N -0.311 114.243 114.554 0.000 0.000 2.879 120 T HA 0.432 4.784 4.350 0.003 0.000 0.290 120 T C -0.380 174.366 174.700 0.077 0.000 0.993 120 T CA -1.013 61.093 62.100 0.011 0.000 0.975 120 T CB 1.404 70.234 68.868 -0.063 0.000 0.981 120 T HN 0.814 nan 8.240 nan 0.000 0.439 121 Q N 2.131 121.988 119.800 0.094 0.000 2.395 121 Q HA 0.248 4.589 4.340 0.003 0.000 0.271 121 Q C -2.629 173.479 176.000 0.181 0.000 1.026 121 Q CA -1.279 54.591 55.803 0.112 0.000 0.900 121 Q CB -0.346 28.437 28.738 0.075 0.000 1.266 121 Q HN 0.360 nan 8.270 nan 0.000 0.430 122 P HA 0.209 nan 4.420 nan 0.000 0.271 122 P C -2.432 174.862 177.300 -0.011 0.000 1.218 122 P CA -1.104 62.071 63.100 0.124 0.000 0.780 122 P CB -0.454 31.307 31.700 0.102 0.000 0.901 123 P HA -0.101 nan 4.420 nan 0.000 0.257 123 P C 1.034 178.192 177.300 -0.235 0.000 1.162 123 P CA 0.722 63.562 63.100 -0.434 0.000 0.762 123 P CB 0.096 31.337 31.700 -0.764 0.000 0.753 124 S N 2.494 118.089 115.700 -0.175 0.000 2.368 124 S HA -0.086 4.385 4.470 0.003 0.000 0.224 124 S C 0.802 175.296 174.600 -0.177 0.000 1.029 124 S CA 0.492 58.612 58.200 -0.133 0.000 0.988 124 S CB -1.039 62.108 63.200 -0.089 0.000 0.838 124 S HN 0.238 nan 8.310 nan 0.000 0.462 125 V N 3.766 123.531 119.914 -0.249 0.000 2.655 125 V HA -0.014 4.108 4.120 0.003 0.000 0.273 125 V C 0.613 176.547 176.094 -0.266 0.000 0.957 125 V CA 0.617 62.740 62.300 -0.294 0.000 1.167 125 V CB -1.421 30.142 31.823 -0.434 0.000 0.923 125 V HN 0.612 nan 8.190 nan 0.000 0.462 126 N N 5.294 123.888 118.700 -0.177 0.000 2.914 126 N HA 0.315 5.057 4.740 0.003 0.000 0.304 126 N C -0.161 175.276 175.510 -0.122 0.000 1.727 126 N CA -0.535 52.444 53.050 -0.117 0.000 0.986 126 N CB 0.510 38.935 38.487 -0.103 0.000 1.297 126 N HN 0.612 nan 8.380 nan 0.000 0.490 127 L N 0.833 121.947 121.223 -0.181 0.000 2.482 127 L HA 0.070 4.412 4.340 0.003 0.000 0.273 127 L C 1.005 177.682 176.870 -0.322 0.000 1.228 127 L CA 0.401 55.012 54.840 -0.381 0.000 0.827 127 L CB 0.442 42.018 42.059 -0.806 0.000 1.099 127 L HN 0.201 nan 8.230 nan 0.000 0.494 128 E N 2.135 122.158 120.200 -0.296 0.000 2.069 128 E HA 0.185 4.537 4.350 0.003 0.000 0.254 128 E C -1.040 175.486 176.600 -0.123 0.000 1.088 128 E CA -0.316 56.006 56.400 -0.130 0.000 1.017 128 E CB 0.098 29.748 29.700 -0.082 0.000 1.226 128 E HN 0.245 nan 8.360 nan 0.000 0.458 129 F N 2.622 122.599 119.950 0.044 0.000 2.578 129 F HA 0.028 4.556 4.527 0.002 0.000 0.376 129 F C -0.660 175.186 175.800 0.076 0.000 1.085 129 F CA -1.539 56.521 58.000 0.099 0.000 1.260 129 F CB 0.265 39.402 39.000 0.229 0.000 1.095 129 F HN 0.328 nan 8.300 nan 0.000 0.573 130 P HA -0.069 nan 4.420 nan 0.000 0.231 130 P C -0.246 177.140 177.300 0.143 0.000 1.168 130 P CA 0.997 64.164 63.100 0.111 0.000 0.779 130 P CB 0.239 31.970 31.700 0.050 0.000 0.844 131 F N 0.804 120.746 119.950 -0.014 0.000 2.536 131 F HA 0.472 5.000 4.527 0.003 0.000 0.322 131 F C -0.287 175.507 175.800 -0.010 0.000 1.144 131 F CA -1.086 56.879 58.000 -0.059 0.000 0.924 131 F CB 1.859 40.723 39.000 -0.226 0.000 1.181 131 F HN -0.416 nan 8.300 nan 0.000 0.438 132 K N 5.343 125.501 120.400 -0.404 0.000 2.358 132 K HA 0.836 5.158 4.320 0.003 0.000 0.260 132 K C -1.655 174.590 176.600 -0.593 0.000 0.956 132 K CA -0.606 55.389 56.287 -0.487 0.000 0.834 132 K CB 1.458 33.737 32.500 -0.367 0.000 1.102 132 K HN 0.689 nan 8.250 nan 0.000 0.431 133 A N 4.563 127.138 122.820 -0.409 0.000 2.331 133 A HA 0.378 4.699 4.320 0.003 0.000 0.320 133 A C -1.053 176.355 177.584 -0.293 0.000 1.138 133 A CA -0.743 51.153 52.037 -0.235 0.000 0.790 133 A CB 1.084 20.138 19.000 0.090 0.000 1.206 133 A HN 0.796 nan 8.150 nan 0.000 0.470 134 Q N 0.784 120.449 119.800 -0.225 0.000 2.282 134 Q HA 0.675 5.017 4.340 0.003 0.000 0.260 134 Q C -1.148 174.777 176.000 -0.125 0.000 0.964 134 Q CA -0.629 55.060 55.803 -0.190 0.000 0.880 134 Q CB 2.456 31.100 28.738 -0.157 0.000 1.286 134 Q HN 0.768 nan 8.270 nan 0.000 0.445 135 L N 0.441 121.597 121.223 -0.112 0.000 2.612 135 L HA 0.449 4.791 4.340 0.003 0.000 0.256 135 L C -2.015 174.830 176.870 -0.042 0.000 0.949 135 L CA -0.705 54.097 54.840 -0.062 0.000 0.867 135 L CB 1.363 43.396 42.059 -0.042 0.000 1.417 135 L HN 0.566 nan 8.230 nan 0.000 0.414 136 L N 2.561 123.785 121.223 0.002 0.000 2.461 136 L HA 0.209 4.551 4.340 0.003 0.000 0.272 136 L C 1.634 178.547 176.870 0.072 0.000 1.197 136 L CA 0.523 55.380 54.840 0.028 0.000 0.836 136 L CB 1.172 43.251 42.059 0.035 0.000 1.105 136 L HN 0.947 nan 8.230 nan 0.000 0.477 137 T N 1.901 116.509 114.554 0.090 0.000 2.777 137 T HA -0.102 4.250 4.350 0.003 0.000 0.266 137 T C 1.648 176.491 174.700 0.238 0.000 1.040 137 T CA 1.562 63.768 62.100 0.177 0.000 1.141 137 T CB -0.090 68.912 68.868 0.223 0.000 0.868 137 T HN 0.430 nan 8.240 nan 0.000 0.444 138 I N 1.825 122.484 120.570 0.150 0.000 2.202 138 I HA -0.097 4.075 4.170 0.003 0.000 0.242 138 I C 2.831 179.019 176.117 0.118 0.000 1.091 138 I CA 1.696 63.066 61.300 0.117 0.000 1.368 138 I CB -0.957 37.081 38.000 0.064 0.000 1.058 138 I HN 0.354 nan 8.210 nan 0.000 0.410 139 T N -1.461 113.162 114.554 0.115 0.000 3.007 139 T HA -0.174 4.178 4.350 0.003 0.000 0.270 139 T C 1.695 176.491 174.700 0.159 0.000 1.107 139 T CA 0.952 63.113 62.100 0.102 0.000 1.118 139 T CB -0.759 68.152 68.868 0.072 0.000 0.889 139 T HN 0.401 nan 8.240 nan 0.000 0.506 140 F N 2.111 122.101 119.950 0.067 0.000 2.220 140 F HA 0.481 5.010 4.527 0.003 0.000 0.290 140 F C 2.535 178.378 175.800 0.071 0.000 1.080 140 F CA 0.494 58.552 58.000 0.096 0.000 1.318 140 F CB -0.633 38.412 39.000 0.076 0.000 1.063 140 F HN 0.178 nan 8.300 nan 0.000 0.498 141 A N 0.107 123.032 122.820 0.175 0.000 2.024 141 A HA -0.174 4.148 4.320 0.003 0.000 0.220 141 A C 1.860 179.388 177.584 -0.093 0.000 1.164 141 A CA 1.974 54.024 52.037 0.022 0.000 0.643 141 A CB -0.989 18.121 19.000 0.183 0.000 0.806 141 A HN 0.489 nan 8.150 nan 0.000 0.451 142 D N 0.312 120.683 120.400 -0.048 0.000 2.077 142 D HA -0.131 4.510 4.640 0.003 0.000 0.196 142 D C 1.871 178.112 176.300 -0.098 0.000 0.986 142 D CA 1.818 55.788 54.000 -0.050 0.000 0.829 142 D CB -0.366 40.428 40.800 -0.009 0.000 0.983 142 D HN 0.551 nan 8.370 nan 0.000 0.453 143 I N -0.161 120.339 120.570 -0.117 0.000 2.252 143 I HA -0.156 4.016 4.170 0.003 0.000 0.245 143 I C 2.208 178.188 176.117 -0.228 0.000 1.102 143 I CA 0.783 62.014 61.300 -0.114 0.000 1.385 143 I CB -0.517 37.486 38.000 0.004 0.000 1.064 143 I HN -0.123 nan 8.210 nan 0.000 0.414 144 I N 1.439 121.748 120.570 -0.434 0.000 2.286 144 I HA -0.256 3.916 4.170 0.003 0.000 0.248 144 I C 2.069 178.030 176.117 -0.260 0.000 1.115 144 I CA 1.637 62.653 61.300 -0.473 0.000 1.392 144 I CB -0.752 36.787 38.000 -0.768 0.000 1.065 144 I HN 0.219 nan 8.210 nan 0.000 0.418 145 D N 0.253 120.534 120.400 -0.198 0.000 2.117 145 D HA -0.178 4.463 4.640 0.003 0.000 0.197 145 D C 2.160 178.404 176.300 -0.094 0.000 0.987 145 D CA 1.161 55.090 54.000 -0.118 0.000 0.829 145 D CB -0.137 40.614 40.800 -0.082 0.000 0.961 145 D HN 0.437 nan 8.370 nan 0.000 0.460 146 E N -0.202 119.943 120.200 -0.092 0.000 2.152 146 E HA -0.016 4.335 4.350 0.003 0.000 0.192 146 E C 2.081 178.645 176.600 -0.060 0.000 0.983 146 E CA 0.397 56.760 56.400 -0.062 0.000 0.818 146 E CB 0.121 29.792 29.700 -0.047 0.000 0.758 146 E HN 0.261 nan 8.360 nan 0.000 0.467 147 L N 0.450 121.621 121.223 -0.085 0.000 2.416 147 L HA 0.011 4.352 4.340 0.003 0.000 0.216 147 L C 2.238 179.065 176.870 -0.073 0.000 1.098 147 L CA 0.472 55.269 54.840 -0.072 0.000 0.840 147 L CB -0.124 41.880 42.059 -0.091 0.000 0.981 147 L HN 0.136 nan 8.230 nan 0.000 0.462 148 S N -1.596 114.050 115.700 -0.090 0.000 2.547 148 S HA -0.144 4.328 4.470 0.003 0.000 0.235 148 S C 0.938 175.502 174.600 -0.060 0.000 0.980 148 S CA 1.054 59.206 58.200 -0.080 0.000 0.941 148 S CB -0.316 62.830 63.200 -0.090 0.000 0.763 148 S HN 0.356 nan 8.310 nan 0.000 0.532 149 D N 0.325 120.695 120.400 -0.050 0.000 2.363 149 D HA 0.343 4.985 4.640 0.003 0.000 0.214 149 D C 0.989 177.272 176.300 -0.030 0.000 1.093 149 D CA 0.140 54.117 54.000 -0.039 0.000 0.837 149 D CB 0.246 41.025 40.800 -0.035 0.000 0.948 149 D HN 0.376 nan 8.370 nan 0.000 0.507 150 L N -1.033 120.174 121.223 -0.028 0.000 2.701 150 L HA 0.478 4.819 4.340 0.003 0.000 0.238 150 L C 1.000 177.863 176.870 -0.012 0.000 1.106 150 L CA -0.238 54.592 54.840 -0.017 0.000 0.898 150 L CB 0.837 42.889 42.059 -0.012 0.000 1.188 150 L HN 0.011 nan 8.230 nan 0.000 0.508 151 G N -0.818 107.972 108.800 -0.017 0.000 2.356 151 G HA2 0.151 4.112 3.960 0.003 0.000 0.294 151 G HA3 0.151 4.112 3.960 0.003 0.000 0.294 151 G C -0.550 174.341 174.900 -0.016 0.000 1.423 151 G CA -0.478 44.616 45.100 -0.011 0.000 0.806 151 G HN -0.100 nan 8.290 nan 0.000 0.527 152 E N -1.399 118.795 120.200 -0.009 0.000 2.447 152 E HA 0.184 4.536 4.350 0.003 0.000 0.195 152 E C 0.199 176.807 176.600 0.013 0.000 1.028 152 E CA 0.371 56.765 56.400 -0.011 0.000 0.876 152 E CB 0.824 30.518 29.700 -0.010 0.000 0.885 152 E HN 0.159 nan 8.360 nan 0.000 0.500 153 V N 2.376 122.304 119.914 0.024 0.000 2.350 153 V HA 0.214 4.336 4.120 0.003 0.000 0.285 153 V C -0.284 175.840 176.094 0.051 0.000 1.014 153 V CA -0.493 61.835 62.300 0.047 0.000 0.831 153 V CB 1.707 33.553 31.823 0.038 0.000 1.000 153 V HN 0.153 nan 8.190 nan 0.000 0.433 154 L N 4.971 126.239 121.223 0.076 0.000 2.315 154 L HA 0.425 4.766 4.340 0.003 0.000 0.283 154 L C 0.414 177.363 176.870 0.131 0.000 1.089 154 L CA -0.034 54.849 54.840 0.072 0.000 0.833 154 L CB 0.555 42.631 42.059 0.029 0.000 1.170 154 L HN 0.625 nan 8.230 nan 0.000 0.442 155 N N 6.867 125.644 118.700 0.129 0.000 3.091 155 N HA 0.170 4.912 4.740 0.003 0.000 0.255 155 N C -0.572 175.074 175.510 0.226 0.000 1.204 155 N CA -0.300 52.838 53.050 0.146 0.000 0.990 155 N CB 0.592 39.142 38.487 0.105 0.000 1.260 155 N HN 0.594 nan 8.380 nan 0.000 0.502 156 I N 3.195 123.909 120.570 0.240 0.000 2.371 156 I HA 0.261 4.433 4.170 0.003 0.000 0.290 156 I C -0.684 175.501 176.117 0.112 0.000 1.028 156 I CA -0.335 61.072 61.300 0.178 0.000 1.345 156 I CB 0.516 38.593 38.000 0.127 0.000 1.407 156 I HN 0.406 nan 8.210 nan 0.000 0.501 157 H N 4.374 123.475 119.070 0.053 0.000 2.961 157 H HA 0.564 5.122 4.556 0.003 0.000 0.371 157 H C -1.783 173.682 175.328 0.228 0.000 1.190 157 H CA -0.809 55.375 56.048 0.227 0.000 1.138 157 H CB 1.679 31.526 29.762 0.141 0.000 1.816 157 H HN 0.638 nan 8.280 nan 0.000 0.551 158 S N 2.435 118.266 115.700 0.220 0.000 2.532 158 S HA 0.576 5.048 4.470 0.003 0.000 0.301 158 S C -0.494 174.178 174.600 0.121 0.000 1.083 158 S CA -1.039 57.104 58.200 -0.095 0.000 1.025 158 S CB 2.673 65.378 63.200 -0.825 0.000 1.056 158 S HN 0.731 nan 8.310 nan 0.000 0.494 159 K N 0.912 121.429 120.400 0.196 0.000 2.619 159 K HA 0.203 4.525 4.320 0.003 0.000 0.251 159 K C -1.146 175.586 176.600 0.221 0.000 0.987 159 K CA -0.124 56.299 56.287 0.228 0.000 0.844 159 K CB 0.801 33.442 32.500 0.235 0.000 1.237 159 K HN 0.936 nan 8.250 nan 0.000 0.447 160 E N 3.119 123.426 120.200 0.178 0.000 2.320 160 E HA -0.268 4.084 4.350 0.003 0.000 0.234 160 E C -0.591 176.104 176.600 0.159 0.000 1.183 160 E CA 0.570 57.059 56.400 0.147 0.000 0.713 160 E CB -1.009 28.759 29.700 0.113 0.000 1.226 160 E HN 0.851 nan 8.360 nan 0.000 0.382 161 N N -1.471 117.383 118.700 0.256 0.000 2.828 161 N HA -0.179 4.562 4.740 0.003 0.000 0.248 161 N C -0.612 175.043 175.510 0.242 0.000 1.044 161 N CA 1.884 55.108 53.050 0.289 0.000 0.851 161 N CB -0.728 37.817 38.487 0.096 0.000 1.136 161 N HN 0.467 nan 8.380 nan 0.000 0.572 162 K N 0.544 121.032 120.400 0.147 0.000 2.138 162 K HA 0.534 4.855 4.320 0.003 0.000 0.263 162 K C -0.021 176.434 176.600 -0.241 0.000 0.965 162 K CA -0.519 55.715 56.287 -0.088 0.000 0.868 162 K CB 2.133 34.524 32.500 -0.180 0.000 1.083 162 K HN 0.003 nan 8.250 nan 0.000 0.443 163 L N 4.222 125.172 121.223 -0.455 0.000 2.319 163 L HA 0.398 4.740 4.340 0.003 0.000 0.281 163 L C -1.516 174.857 176.870 -0.830 0.000 1.005 163 L CA -0.817 53.697 54.840 -0.543 0.000 0.828 163 L CB 0.555 42.386 42.059 -0.379 0.000 1.227 163 L HN 0.631 nan 8.230 nan 0.000 0.415 164 Y N 3.901 123.816 120.300 -0.641 0.000 2.341 164 Y HA 0.398 4.950 4.550 0.003 0.000 0.337 164 Y C -0.324 175.326 175.900 -0.416 0.000 1.014 164 Y CA -0.418 57.345 58.100 -0.562 0.000 1.111 164 Y CB 1.463 39.514 38.460 -0.683 0.000 1.194 164 Y HN 0.332 nan 8.280 nan 0.000 0.462 165 F N 2.595 122.546 119.950 0.001 0.000 2.411 165 F HA 0.422 4.950 4.527 0.003 0.000 0.352 165 F C 0.061 175.896 175.800 0.059 0.000 1.123 165 F CA -0.750 57.252 58.000 0.003 0.000 1.044 165 F CB 1.095 40.070 39.000 -0.042 0.000 1.135 165 F HN 0.411 nan 8.300 nan 0.000 0.461 166 E N 2.687 123.057 120.200 0.283 0.000 2.222 166 E HA 0.463 4.815 4.350 0.003 0.000 0.267 166 E C -1.191 175.480 176.600 0.119 0.000 0.884 166 E CA -0.904 55.607 56.400 0.185 0.000 0.764 166 E CB 3.157 32.967 29.700 0.184 0.000 1.169 166 E HN 0.257 nan 8.360 nan 0.000 0.413 167 V N 4.400 124.362 119.914 0.079 0.000 2.250 167 V HA 0.257 4.378 4.120 0.003 0.000 0.268 167 V C -0.215 175.902 176.094 0.037 0.000 1.043 167 V CA -0.483 61.844 62.300 0.046 0.000 0.814 167 V CB -0.098 31.739 31.823 0.023 0.000 1.072 167 V HN 0.615 nan 8.190 nan 0.000 0.451 168 I N 4.040 124.632 120.570 0.037 0.000 2.406 168 I HA 0.409 4.581 4.170 0.003 0.000 0.293 168 I C 1.220 177.347 176.117 0.016 0.000 1.101 168 I CA 0.694 62.009 61.300 0.025 0.000 1.334 168 I CB 0.484 38.496 38.000 0.021 0.000 1.421 168 I HN 0.596 nan 8.210 nan 0.000 0.513 169 G N 3.369 112.177 108.800 0.012 0.000 2.552 169 G HA2 0.154 4.116 3.960 0.003 0.000 0.324 169 G HA3 0.154 4.116 3.960 0.003 0.000 0.324 169 G C 0.263 175.166 174.900 0.005 0.000 1.217 169 G CA -0.327 44.778 45.100 0.007 0.000 0.989 169 G HN 0.549 nan 8.290 nan 0.000 0.490 170 D N -0.610 119.792 120.400 0.003 0.000 2.087 170 D HA -0.133 4.508 4.640 0.003 0.000 0.192 170 D C 2.560 178.861 176.300 0.001 0.000 0.993 170 D CA 1.290 55.291 54.000 0.002 0.000 0.828 170 D CB -0.023 40.777 40.800 0.001 0.000 0.968 170 D HN 0.248 nan 8.370 nan 0.000 0.448 171 L N -0.840 120.384 121.223 0.001 0.000 2.027 171 L HA 0.034 4.376 4.340 0.003 0.000 0.206 171 L C 1.074 177.946 176.870 0.003 0.000 1.074 171 L CA 0.937 55.777 54.840 0.002 0.000 0.745 171 L CB -0.267 41.793 42.059 0.001 0.000 0.898 171 L HN 0.116 nan 8.230 nan 0.000 0.433 172 S N -3.347 112.355 115.700 0.005 0.000 2.636 172 S HA 0.418 4.889 4.470 0.003 0.000 0.268 172 S C -0.656 173.950 174.600 0.011 0.000 1.159 172 S CA -0.737 57.468 58.200 0.007 0.000 0.815 172 S CB 1.884 65.088 63.200 0.008 0.000 1.130 172 S HN -0.070 nan 8.310 nan 0.000 0.471 173 T N -0.060 114.503 114.554 0.016 0.000 2.885 173 T HA 0.751 5.103 4.350 0.003 0.000 0.285 173 T C -0.794 173.926 174.700 0.033 0.000 1.019 173 T CA -0.230 61.885 62.100 0.024 0.000 1.010 173 T CB 1.188 70.071 68.868 0.025 0.000 1.022 173 T HN 1.537 nan 8.240 nan 0.000 0.466 174 A N 4.364 127.210 122.820 0.044 0.000 2.360 174 A HA 0.604 4.925 4.320 0.003 0.000 0.309 174 A C -0.091 177.543 177.584 0.083 0.000 1.311 174 A CA -0.703 51.365 52.037 0.052 0.000 0.805 174 A CB 0.380 19.402 19.000 0.038 0.000 1.144 174 A HN 0.787 nan 8.150 nan 0.000 0.486 175 K N 1.024 121.479 120.400 0.091 0.000 2.143 175 K HA 0.610 4.932 4.320 0.003 0.000 0.272 175 K C -1.028 175.648 176.600 0.126 0.000 1.001 175 K CA -0.368 55.999 56.287 0.133 0.000 0.915 175 K CB 1.810 34.392 32.500 0.136 0.000 1.047 175 K HN 0.398 nan 8.250 nan 0.000 0.458 176 V N 2.670 122.672 119.914 0.147 0.000 2.524 176 V HA 0.152 4.274 4.120 0.003 0.000 0.297 176 V C -0.613 175.451 176.094 -0.051 0.000 1.035 176 V CA -0.841 61.503 62.300 0.073 0.000 0.867 176 V CB 1.509 33.404 31.823 0.119 0.000 1.004 176 V HN 0.757 nan 8.190 nan 0.000 0.426 177 E N 4.939 125.078 120.200 -0.101 0.000 2.167 177 E HA 0.593 4.944 4.350 0.003 0.000 0.284 177 E C -1.350 175.036 176.600 -0.357 0.000 1.016 177 E CA -0.436 55.745 56.400 -0.367 0.000 0.817 177 E CB 0.961 30.547 29.700 -0.191 0.000 1.080 177 E HN 0.612 nan 8.360 nan 0.000 0.397 178 L N 3.653 124.571 121.223 -0.508 0.000 2.343 178 L HA 0.452 4.794 4.340 0.003 0.000 0.278 178 L C -0.550 176.139 176.870 -0.301 0.000 0.996 178 L CA -0.608 54.030 54.840 -0.336 0.000 0.831 178 L CB 1.810 43.673 42.059 -0.327 0.000 1.232 178 L HN 0.471 nan 8.230 nan 0.000 0.413 179 S N -0.828 114.759 115.700 -0.189 0.000 2.671 179 S HA 0.391 4.862 4.470 0.003 0.000 0.299 179 S C 0.913 175.467 174.600 -0.077 0.000 1.116 179 S CA -0.323 57.801 58.200 -0.127 0.000 0.912 179 S CB 2.001 65.135 63.200 -0.110 0.000 1.130 179 S HN 0.746 nan 8.310 nan 0.000 0.501 180 T N -1.143 113.379 114.554 -0.053 0.000 2.942 180 T HA -0.061 4.291 4.350 0.003 0.000 0.265 180 T C 0.609 175.287 174.700 -0.036 0.000 1.062 180 T CA 1.450 63.524 62.100 -0.043 0.000 1.139 180 T CB -0.644 68.200 68.868 -0.039 0.000 0.883 180 T HN 0.502 nan 8.240 nan 0.000 0.468 181 D N 1.664 122.044 120.400 -0.034 0.000 2.178 181 D HA -0.013 4.629 4.640 0.003 0.000 0.202 181 D C 1.962 178.244 176.300 -0.030 0.000 0.974 181 D CA 0.620 54.604 54.000 -0.026 0.000 0.841 181 D CB -0.578 40.211 40.800 -0.019 0.000 0.953 181 D HN 0.309 nan 8.370 nan 0.000 0.478 182 N N -0.042 118.632 118.700 -0.044 0.000 2.223 182 N HA -0.027 4.715 4.740 0.003 0.000 0.185 182 N C 1.335 176.825 175.510 -0.035 0.000 1.016 182 N CA 1.623 54.645 53.050 -0.046 0.000 0.863 182 N CB -0.117 38.327 38.487 -0.073 0.000 0.983 182 N HN 0.278 nan 8.380 nan 0.000 0.429 183 G N -1.474 107.306 108.800 -0.034 0.000 2.137 183 G HA2 -0.278 3.684 3.960 0.003 0.000 0.237 183 G HA3 -0.278 3.684 3.960 0.003 0.000 0.237 183 G C 0.850 175.735 174.900 -0.025 0.000 1.002 183 G CA 1.109 46.194 45.100 -0.026 0.000 0.702 183 G HN 0.516 nan 8.290 nan 0.000 0.515 184 T N -3.448 111.084 114.554 -0.037 0.000 3.018 184 T HA 0.586 4.937 4.350 0.003 0.000 0.246 184 T C 0.556 175.236 174.700 -0.033 0.000 1.026 184 T CA 0.324 62.404 62.100 -0.032 0.000 1.081 184 T CB 0.542 69.380 68.868 -0.050 0.000 0.970 184 T HN 0.338 nan 8.240 nan 0.000 0.475 185 L N 2.393 123.586 121.223 -0.049 0.000 2.305 185 L HA 0.557 4.899 4.340 0.003 0.000 0.284 185 L C 0.905 177.745 176.870 -0.050 0.000 1.013 185 L CA -0.871 53.938 54.840 -0.051 0.000 0.819 185 L CB 1.417 43.441 42.059 -0.058 0.000 1.227 185 L HN 0.146 nan 8.230 nan 0.000 0.417 186 L N 1.460 122.652 121.223 -0.052 0.000 2.093 186 L HA 0.026 4.368 4.340 0.003 0.000 0.208 186 L C 0.546 177.379 176.870 -0.062 0.000 1.085 186 L CA 1.104 55.914 54.840 -0.050 0.000 0.755 186 L CB -0.140 41.890 42.059 -0.048 0.000 0.904 186 L HN 0.573 nan 8.230 nan 0.000 0.435 187 E N -1.233 118.916 120.200 -0.084 0.000 2.392 187 E HA 0.695 5.047 4.350 0.003 0.000 0.279 187 E C -1.473 175.040 176.600 -0.145 0.000 0.964 187 E CA -0.452 55.885 56.400 -0.105 0.000 0.777 187 E CB 2.788 32.422 29.700 -0.111 0.000 1.249 187 E HN -0.005 nan 8.360 nan 0.000 0.449 188 A N 1.265 123.981 122.820 -0.174 0.000 2.518 188 A HA 0.531 4.853 4.320 0.003 0.000 0.295 188 A C -1.162 176.223 177.584 -0.331 0.000 1.052 188 A CA -0.501 51.366 52.037 -0.284 0.000 0.824 188 A CB 1.082 20.020 19.000 -0.104 0.000 1.325 188 A HN 0.518 nan 8.150 nan 0.000 0.394 189 S N 1.139 116.512 115.700 -0.545 0.000 2.541 189 S HA 0.999 5.470 4.470 0.003 0.000 0.271 189 S C -0.173 174.065 174.600 -0.603 0.000 1.133 189 S CA -0.037 57.916 58.200 -0.411 0.000 0.876 189 S CB 1.624 64.697 63.200 -0.212 0.000 1.105 189 S HN 2.672 nan 8.310 nan 0.000 0.470 190 G N 0.344 108.988 108.800 -0.261 0.000 2.320 190 G HA2 0.645 4.607 3.960 0.003 0.000 0.297 190 G HA3 0.645 4.607 3.960 0.003 0.000 0.297 190 G C -0.538 174.485 174.900 0.205 0.000 1.344 190 G CA -0.286 44.793 45.100 -0.034 0.000 0.851 190 G HN 1.476 nan 8.290 nan 0.000 0.567 191 A N -0.540 122.393 122.820 0.190 0.000 2.346 191 A HA 0.553 4.875 4.320 0.003 0.000 0.252 191 A C -0.058 177.630 177.584 0.173 0.000 1.089 191 A CA -0.059 52.064 52.037 0.144 0.000 0.797 191 A CB 0.151 19.198 19.000 0.078 0.000 1.047 191 A HN 0.494 nan 8.150 nan 0.000 0.494 192 D N 1.424 121.892 120.400 0.115 0.000 2.551 192 D HA 0.329 4.970 4.640 0.003 0.000 0.223 192 D C 0.256 176.595 176.300 0.065 0.000 1.144 192 D CA 0.255 54.314 54.000 0.099 0.000 1.025 192 D CB -0.289 40.571 40.800 0.100 0.000 1.085 192 D HN 0.367 nan 8.370 nan 0.000 0.506 193 V N -0.730 119.188 119.914 0.007 0.000 2.834 193 V HA 0.812 4.933 4.120 0.003 0.000 0.313 193 V C 0.241 176.431 176.094 0.161 0.000 1.060 193 V CA -0.977 61.320 62.300 -0.006 0.000 0.989 193 V CB 1.928 33.652 31.823 -0.164 0.000 1.041 193 V HN 0.313 nan 8.190 nan 0.000 0.459 194 S N 1.134 116.964 115.700 0.217 0.000 2.614 194 S HA 0.818 5.289 4.470 0.003 0.000 0.288 194 S C -0.597 174.174 174.600 0.286 0.000 1.137 194 S CA -0.380 58.018 58.200 0.329 0.000 0.992 194 S CB 1.368 64.664 63.200 0.159 0.000 1.026 194 S HN 1.482 nan 8.310 nan 0.000 0.486 195 S N 1.404 117.318 115.700 0.356 0.000 2.596 195 S HA 0.865 5.337 4.470 0.003 0.000 0.270 195 S C -1.245 173.348 174.600 -0.012 0.000 1.155 195 S CA -0.373 57.911 58.200 0.140 0.000 0.827 195 S CB 1.500 64.827 63.200 0.211 0.000 1.130 195 S HN 1.546 nan 8.310 nan 0.000 0.467 196 S N 1.519 117.049 115.700 -0.282 0.000 2.542 196 S HA 0.861 5.333 4.470 0.003 0.000 0.293 196 S C -1.722 172.590 174.600 -0.481 0.000 1.089 196 S CA -0.534 57.539 58.200 -0.211 0.000 0.961 196 S CB 1.055 64.220 63.200 -0.058 0.000 1.062 196 S HN 0.654 nan 8.310 nan 0.000 0.483 197 Y N 0.092 120.463 120.300 0.117 0.000 2.576 197 Y HA 0.699 5.250 4.550 0.003 0.000 0.346 197 Y C 1.082 177.078 175.900 0.161 0.000 1.018 197 Y CA -0.687 57.502 58.100 0.148 0.000 1.050 197 Y CB 1.482 40.033 38.460 0.152 0.000 1.280 197 Y HN 1.038 nan 8.280 nan 0.000 0.474 201 Y N 1.099 121.501 120.300 0.170 0.000 2.133 201 Y HA -0.146 4.406 4.550 0.003 0.000 0.287 201 Y C 2.450 178.532 175.900 0.304 0.000 1.134 201 Y CA 1.363 59.665 58.100 0.337 0.000 1.133 201 Y CB -0.249 38.413 38.460 0.338 0.000 0.987 201 Y HN -0.040 nan 8.280 nan 0.000 0.502 202 V N 0.228 120.344 119.914 0.338 0.000 2.392 202 V HA -0.343 3.778 4.120 0.003 0.000 0.249 202 V C 2.511 178.691 176.094 0.143 0.000 1.059 202 V CA 1.659 64.093 62.300 0.223 0.000 1.051 202 V CB -1.462 30.427 31.823 0.111 0.000 0.658 202 V HN 0.488 nan 8.190 nan 0.000 0.455 203 A N 0.650 123.501 122.820 0.052 0.000 1.877 203 A HA -0.228 4.094 4.320 0.003 0.000 0.216 203 A C 2.089 179.660 177.584 -0.022 0.000 1.186 203 A CA 1.958 53.978 52.037 -0.028 0.000 0.620 203 A CB -0.743 18.217 19.000 -0.066 0.000 0.822 203 A HN 0.566 nan 8.150 nan 0.000 0.443 204 N N -0.311 118.374 118.700 -0.025 0.000 2.258 204 N HA -0.125 4.617 4.740 0.003 0.000 0.187 204 N C 1.578 177.019 175.510 -0.114 0.000 1.012 204 N CA 1.715 54.676 53.050 -0.148 0.000 0.870 204 N CB -0.762 37.468 38.487 -0.428 0.000 0.977 204 N HN 0.468 nan 8.380 nan 0.000 0.434 205 T N 0.335 114.893 114.554 0.008 0.000 2.929 205 T HA -0.068 4.284 4.350 0.003 0.000 0.271 205 T C 1.662 176.265 174.700 -0.161 0.000 1.085 205 T CA 1.099 63.095 62.100 -0.174 0.000 1.125 205 T CB -0.231 68.653 68.868 0.027 0.000 0.874 205 T HN 0.310 nan 8.240 nan 0.000 0.494 206 T N 1.644 116.200 114.554 0.003 0.000 2.699 206 T HA -0.080 4.272 4.350 0.003 0.000 0.268 206 T C 1.238 175.928 174.700 -0.016 0.000 1.036 206 T CA 1.041 63.166 62.100 0.042 0.000 1.147 206 T CB -0.145 68.723 68.868 -0.000 0.000 0.862 206 T HN 0.387 nan 8.240 nan 0.000 0.446 210 R N 0.449 120.861 120.500 -0.147 0.000 2.310 210 R HA 0.295 4.637 4.340 0.003 0.000 0.202 210 R C 1.454 177.684 176.300 -0.117 0.000 0.933 210 R CA 0.912 56.869 56.100 -0.238 0.000 1.054 210 R CB 0.730 30.651 30.300 -0.632 0.000 0.985 210 R HN 0.278 nan 8.270 nan 0.000 0.489 211 A N -0.002 122.803 122.820 -0.025 0.000 2.108 211 A HA 0.137 4.459 4.320 0.003 0.000 0.206 211 A C 0.816 178.454 177.584 0.090 0.000 1.212 211 A CA 0.217 52.288 52.037 0.056 0.000 0.843 211 A CB 0.496 19.540 19.000 0.072 0.000 0.902 211 A HN 0.209 nan 8.150 nan 0.000 0.477 212 S N -1.583 114.179 115.700 0.104 0.000 2.671 212 S HA 0.619 5.090 4.470 0.003 0.000 0.299 212 S C -0.322 174.350 174.600 0.121 0.000 1.116 212 S CA -0.237 58.049 58.200 0.144 0.000 0.912 212 S CB 1.895 65.240 63.200 0.243 0.000 1.130 212 S HN 0.008 nan 8.310 nan 0.000 0.501 213 D N 0.897 121.358 120.400 0.102 0.000 2.840 213 D HA 0.274 4.916 4.640 0.003 0.000 0.277 213 D C 0.909 177.249 176.300 0.066 0.000 1.066 213 D CA 0.649 54.693 54.000 0.073 0.000 0.979 213 D CB 0.370 41.200 40.800 0.051 0.000 1.157 213 D HN 0.500 nan 8.370 nan 0.000 0.466 217 L N 3.774 124.668 121.223 -0.548 0.000 2.296 217 L HA 0.538 4.880 4.340 0.003 0.000 0.286 217 L C -1.686 174.925 176.870 -0.432 0.000 1.023 217 L CA -0.465 54.152 54.840 -0.372 0.000 0.812 217 L CB 0.228 42.201 42.059 -0.143 0.000 1.223 217 L HN 0.621 nan 8.230 nan 0.000 0.421 218 Y N 6.760 126.921 120.300 -0.230 0.000 2.329 218 Y HA 0.541 5.093 4.550 0.003 0.000 0.328 218 Y C -0.127 175.763 175.900 -0.016 0.000 0.992 218 Y CA -0.689 57.204 58.100 -0.346 0.000 1.151 218 Y CB 1.589 39.270 38.460 -1.297 0.000 1.150 218 Y HN 0.560 nan 8.280 nan 0.000 0.450 219 F N 0.225 120.358 119.950 0.304 0.000 2.711 219 F HA 1.035 5.564 4.527 0.003 0.000 0.313 219 F C -0.564 175.533 175.800 0.495 0.000 1.141 219 F CA -1.118 57.156 58.000 0.457 0.000 0.941 219 F CB 1.784 40.980 39.000 0.327 0.000 1.349 219 F HN 0.613 nan 8.300 nan 0.000 0.464 220 G N 0.138 109.050 108.800 0.187 0.000 2.576 220 G HA2 0.437 4.399 3.960 0.003 0.000 0.290 220 G HA3 0.437 4.399 3.960 0.003 0.000 0.290 220 G C -1.864 173.125 174.900 0.149 0.000 1.442 220 G CA -1.032 44.030 45.100 -0.063 0.000 0.792 220 G HN 0.747 nan 8.290 nan 0.000 0.491 221 S N 0.619 116.361 115.700 0.069 0.000 2.555 221 S HA 0.224 4.695 4.470 0.003 0.000 0.293 221 S C 0.870 175.519 174.600 0.081 0.000 1.248 221 S CA 0.921 59.176 58.200 0.092 0.000 1.096 221 S CB 0.785 64.016 63.200 0.051 0.000 0.881 221 S HN 1.039 nan 8.310 nan 0.000 0.498 222 Q N 0.616 120.465 119.800 0.082 0.000 2.494 222 Q HA -0.219 4.123 4.340 0.003 0.000 0.266 222 Q C -0.503 175.549 176.000 0.086 0.000 1.053 222 Q CA 1.313 57.150 55.803 0.056 0.000 1.029 222 Q CB -2.028 26.727 28.738 0.029 0.000 1.423 222 Q HN 0.834 nan 8.270 nan 0.000 0.516 223 I N -4.949 115.719 120.570 0.164 0.000 3.042 223 I HA 0.879 5.051 4.170 0.003 0.000 0.310 223 I C -2.355 174.008 176.117 0.410 0.000 1.117 223 I CA -3.109 58.304 61.300 0.188 0.000 1.003 223 I CB 2.328 40.370 38.000 0.070 0.000 1.228 223 I HN -0.233 nan 8.210 nan 0.000 0.443 224 P HA 0.124 nan 4.420 nan 0.000 0.271 224 P C -0.941 176.730 177.300 0.618 0.000 1.233 224 P CA -0.253 63.179 63.100 0.553 0.000 0.789 224 P CB 0.508 32.480 31.700 0.454 0.000 0.951 225 L N 1.969 123.324 121.223 0.220 0.000 2.255 225 L HA 0.282 4.623 4.340 0.003 0.000 0.289 225 L C 0.356 177.223 176.870 -0.004 0.000 1.046 225 L CA -0.631 54.139 54.840 -0.116 0.000 0.816 225 L CB 0.214 41.739 42.059 -0.889 0.000 1.197 225 L HN 0.302 nan 8.230 nan 0.000 0.427 226 K N 5.933 126.277 120.400 -0.094 0.000 2.227 226 K HA 0.429 4.750 4.320 0.003 0.000 0.280 226 K C -1.220 175.213 176.600 -0.279 0.000 1.041 226 K CA -0.538 55.538 56.287 -0.352 0.000 0.905 226 K CB 0.817 32.859 32.500 -0.763 0.000 1.068 226 K HN 0.613 nan 8.250 nan 0.000 0.470 227 L N 5.064 126.134 121.223 -0.255 0.000 2.276 227 L HA 0.398 4.739 4.340 0.003 0.000 0.286 227 L C 0.238 176.928 176.870 -0.300 0.000 1.024 227 L CA -0.750 53.880 54.840 -0.350 0.000 0.826 227 L CB 1.276 43.205 42.059 -0.217 0.000 1.211 227 L HN 0.393 nan 8.230 nan 0.000 0.422 228 R N 3.726 123.991 120.500 -0.392 0.000 2.278 228 R HA 0.319 4.660 4.340 0.003 0.000 0.322 228 R C -1.258 174.899 176.300 -0.238 0.000 1.058 228 R CA -0.555 55.428 56.100 -0.195 0.000 0.991 228 R CB 0.338 30.595 30.300 -0.071 0.000 1.140 228 R HN 0.311 nan 8.270 nan 0.000 0.518 229 F N 3.107 123.097 119.950 0.067 0.000 2.423 229 F HA 0.247 4.775 4.527 0.002 0.000 0.356 229 F C 1.374 177.225 175.800 0.085 0.000 1.170 229 F CA -0.169 57.872 58.000 0.069 0.000 1.163 229 F CB 0.678 39.761 39.000 0.138 0.000 1.318 229 F HN 0.008 nan 8.300 nan 0.000 0.569 230 K N 5.457 125.950 120.400 0.154 0.000 2.245 230 K HA 0.160 4.481 4.320 0.003 0.000 0.281 230 K C -0.213 176.467 176.600 0.133 0.000 1.079 230 K CA -0.045 56.319 56.287 0.129 0.000 1.000 230 K CB 0.064 32.603 32.500 0.066 0.000 1.038 230 K HN 0.610 nan 8.250 nan 0.000 0.430 231 L N 5.429 126.724 121.223 0.120 0.000 2.439 231 L HA 0.280 4.622 4.340 0.003 0.000 0.261 231 L C -1.919 174.998 176.870 0.078 0.000 1.153 231 L CA -2.374 52.507 54.840 0.068 0.000 0.808 231 L CB 0.288 42.302 42.059 -0.074 0.000 1.126 231 L HN 0.421 nan 8.230 nan 0.000 0.460 232 P HA -0.016 nan 4.420 nan 0.000 0.264 232 P C -1.069 176.304 177.300 0.123 0.000 1.193 232 P CA 0.091 63.267 63.100 0.128 0.000 0.763 232 P CB 0.330 32.120 31.700 0.151 0.000 0.810 233 Q N 2.757 122.602 119.800 0.075 0.000 2.444 233 Q HA -0.219 4.122 4.340 0.003 0.000 0.343 233 Q C 0.279 176.316 176.000 0.061 0.000 1.458 233 Q CA 0.582 56.419 55.803 0.058 0.000 0.903 233 Q CB -1.714 27.049 28.738 0.042 0.000 1.127 233 Q HN 0.682 nan 8.270 nan 0.000 0.344 234 E N -3.179 117.069 120.200 0.080 0.000 3.547 234 E HA -0.235 4.116 4.350 0.003 0.000 0.300 234 E C 0.590 177.287 176.600 0.162 0.000 0.857 234 E CA 1.587 58.061 56.400 0.122 0.000 1.039 234 E CB -0.948 28.828 29.700 0.126 0.000 1.524 234 E HN 0.699 nan 8.360 nan 0.000 0.457 235 G N 0.076 108.915 108.800 0.066 0.000 2.476 235 G HA2 0.469 4.430 3.960 0.003 0.000 0.286 235 G HA3 0.469 4.430 3.960 0.003 0.000 0.286 235 G C -0.439 174.504 174.900 0.072 0.000 1.177 235 G CA -0.014 45.054 45.100 -0.054 0.000 0.870 235 G HN 0.165 nan 8.290 nan 0.000 0.528 236 Y N -1.863 118.464 120.300 0.045 0.000 2.588 236 Y HA 0.719 5.271 4.550 0.002 0.000 0.343 236 Y C -0.048 175.888 175.900 0.059 0.000 1.065 236 Y CA -1.848 56.288 58.100 0.060 0.000 1.038 236 Y CB 1.461 39.955 38.460 0.056 0.000 1.297 236 Y HN 0.730 nan 8.280 nan 0.000 0.467 237 G N 1.825 110.833 108.800 0.346 0.000 3.039 237 G HA2 0.399 4.360 3.960 0.003 0.000 0.329 237 G HA3 0.399 4.360 3.960 0.003 0.000 0.329 237 G C -1.629 173.457 174.900 0.309 0.000 1.361 237 G CA -0.613 44.658 45.100 0.284 0.000 1.088 237 G HN 0.535 nan 8.290 nan 0.000 0.501 238 D N 1.344 121.786 120.400 0.070 0.000 2.277 238 D HA 0.397 5.039 4.640 0.003 0.000 0.249 238 D C -0.617 175.434 176.300 -0.416 0.000 1.134 238 D CA 0.345 54.266 54.000 -0.132 0.000 0.863 238 D CB 1.250 41.951 40.800 -0.164 0.000 1.143 238 D HN 0.204 nan 8.370 nan 0.000 0.458 239 F N 2.383 122.269 119.950 -0.105 0.000 2.513 239 F HA 0.259 4.788 4.527 0.003 0.000 0.358 239 F C -0.533 175.156 175.800 -0.186 0.000 1.118 239 F CA -0.982 56.982 58.000 -0.060 0.000 1.037 239 F CB 0.763 39.809 39.000 0.077 0.000 1.276 239 F HN 0.189 nan 8.300 nan 0.000 0.446 240 Y N 4.388 124.759 120.300 0.117 0.000 2.350 240 Y HA 0.510 5.062 4.550 0.003 0.000 0.340 240 Y C 0.122 176.079 175.900 0.096 0.000 1.006 240 Y CA -1.063 57.101 58.100 0.107 0.000 1.166 240 Y CB 1.069 39.582 38.460 0.088 0.000 1.168 240 Y HN 0.466 nan 8.280 nan 0.000 0.502 241 I N 1.689 122.383 120.570 0.208 0.000 2.436 241 I HA 0.864 5.035 4.170 0.003 0.000 0.289 241 I C -0.394 175.887 176.117 0.274 0.000 1.010 241 I CA -0.756 60.633 61.300 0.149 0.000 1.098 241 I CB 1.213 39.285 38.000 0.120 0.000 1.266 241 I HN 0.586 nan 8.210 nan 0.000 0.434 242 A N 8.207 131.160 122.820 0.221 0.000 2.386 242 A HA 0.697 5.019 4.320 0.003 0.000 0.248 242 A C -2.344 175.446 177.584 0.343 0.000 1.082 242 A CA -0.933 51.261 52.037 0.262 0.000 0.789 242 A CB -0.646 18.430 19.000 0.126 0.000 1.025 242 A HN 0.704 nan 8.150 nan 0.000 0.490 243 P HA 0.426 nan 4.420 nan 0.000 0.302 243 P C -0.443 176.845 177.300 -0.019 0.000 1.307 243 P CA -0.367 62.706 63.100 -0.045 0.000 0.754 243 P CB 0.769 32.408 31.700 -0.102 0.000 1.298 244 R N 0.000 120.445 120.500 -0.091 0.000 2.786 244 R HA 0.000 4.342 4.340 0.003 0.000 0.208 244 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 244 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535