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 2onk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLLFSALLA LLSSIILLFV LLPVAATVTL QLFNFDEFLK AASDPAVWKV DATA SEQUENCE VLTTYYAALI STLIAVIFGT PLAYILARKS FPGKSVVEGI VDLPVVIPHT DATA SEQUENCE VAGIALLVVF GSSGLIGSFS PLKFVDALPG IVVAMLFVSV PIYINQAKEG DATA SEQUENCE FASVDVRLEH VARTLGSSPL RVFFTVSLPL SVRHIVAGAI MSWARGISEF DATA SEQUENCE GAVVVIAYYP MIAPTLIYER YLSEGLSAAM PVAAILILLS LAVFVALRII DATA SEQUENCE VG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 R N 0.530 121.065 120.500 0.058 0.000 2.193 2 R HA 0.256 4.599 4.340 0.005 0.000 0.213 2 R C 1.680 178.048 176.300 0.113 0.000 1.055 2 R CA 1.230 57.388 56.100 0.096 0.000 0.995 2 R CB -0.188 30.160 30.300 0.079 0.000 0.893 2 R HN 0.384 nan 8.270 nan 0.000 0.459 3 L N 0.630 121.894 121.223 0.069 0.000 2.265 3 L HA -0.149 4.194 4.340 0.005 0.000 0.215 3 L C 2.029 178.928 176.870 0.048 0.000 1.117 3 L CA 0.978 55.847 54.840 0.048 0.000 0.782 3 L CB -0.310 41.766 42.059 0.029 0.000 0.914 3 L HN 0.257 nan 8.230 nan 0.000 0.441 4 L N -1.454 119.811 121.223 0.070 0.000 2.056 4 L HA -0.229 4.114 4.340 0.005 0.000 0.207 4 L C 2.481 179.410 176.870 0.099 0.000 1.078 4 L CA 1.302 56.184 54.840 0.069 0.000 0.749 4 L CB -0.502 41.601 42.059 0.073 0.000 0.901 4 L HN 0.220 nan 8.230 nan 0.000 0.433 5 F N -0.123 119.827 119.950 -0.000 0.000 2.270 5 F HA -0.099 4.429 4.527 0.002 0.000 0.295 5 F C 2.737 178.537 175.800 -0.000 0.000 1.087 5 F CA 1.232 59.232 58.000 -0.001 0.000 1.365 5 F CB -0.156 38.844 39.000 -0.001 0.000 1.056 5 F HN -0.106 nan 8.300 nan 0.000 0.506 6 S N -0.282 115.407 115.700 -0.019 0.000 2.447 6 S HA -0.031 4.442 4.470 0.005 0.000 0.233 6 S C 2.041 176.559 174.600 -0.137 0.000 1.006 6 S CA 1.059 59.197 58.200 -0.104 0.000 0.957 6 S CB -0.512 62.698 63.200 0.017 0.000 0.773 6 S HN 0.479 nan 8.310 nan 0.000 0.507 7 A N 0.679 123.442 122.820 -0.095 0.000 1.956 7 A HA 0.292 4.615 4.320 0.005 0.000 0.212 7 A C 1.931 179.451 177.584 -0.108 0.000 1.188 7 A CA 0.670 52.660 52.037 -0.078 0.000 0.675 7 A CB -0.709 18.271 19.000 -0.034 0.000 0.845 7 A HN 0.505 nan 8.150 nan 0.000 0.455 8 L N 0.313 121.460 121.223 -0.126 0.000 2.013 8 L HA -0.184 4.158 4.340 0.005 0.000 0.212 8 L C 2.235 178.994 176.870 -0.185 0.000 1.073 8 L CA 1.930 56.695 54.840 -0.125 0.000 0.753 8 L CB -0.414 41.586 42.059 -0.099 0.000 0.890 8 L HN 0.407 nan 8.230 nan 0.000 0.432 9 L N -0.905 120.119 121.223 -0.332 0.000 2.027 9 L HA -0.167 4.176 4.340 0.005 0.000 0.206 9 L C 2.713 179.478 176.870 -0.174 0.000 1.074 9 L CA 1.192 55.848 54.840 -0.306 0.000 0.745 9 L CB -1.023 40.757 42.059 -0.466 0.000 0.898 9 L HN 0.403 nan 8.230 nan 0.000 0.433 10 A N -0.000 122.728 122.820 -0.152 0.000 1.933 10 A HA -0.226 4.097 4.320 0.005 0.000 0.218 10 A C 2.198 179.742 177.584 -0.065 0.000 1.175 10 A CA 1.684 53.667 52.037 -0.090 0.000 0.628 10 A CB -0.624 18.332 19.000 -0.073 0.000 0.814 10 A HN 0.319 nan 8.150 nan 0.000 0.444 11 L N -0.143 121.040 121.223 -0.067 0.000 1.973 11 L HA -0.092 4.251 4.340 0.005 0.000 0.208 11 L C 2.361 179.206 176.870 -0.042 0.000 1.073 11 L CA 1.762 56.575 54.840 -0.045 0.000 0.746 11 L CB -0.616 41.418 42.059 -0.041 0.000 0.891 11 L HN 0.406 nan 8.230 nan 0.000 0.433 12 L N -0.406 120.785 121.223 -0.054 0.000 2.051 12 L HA -0.285 4.058 4.340 0.005 0.000 0.214 12 L C 2.639 179.486 176.870 -0.039 0.000 1.076 12 L CA 1.882 56.694 54.840 -0.048 0.000 0.758 12 L CB -0.971 41.053 42.059 -0.058 0.000 0.890 12 L HN 0.572 nan 8.230 nan 0.000 0.433 13 S N -1.052 114.621 115.700 -0.045 0.000 2.428 13 S HA -0.121 4.352 4.470 0.005 0.000 0.230 13 S C 1.981 176.574 174.600 -0.012 0.000 1.014 13 S CA 0.909 59.091 58.200 -0.030 0.000 0.957 13 S CB -0.461 62.716 63.200 -0.038 0.000 0.784 13 S HN 0.540 nan 8.310 nan 0.000 0.499 14 S N 1.434 117.125 115.700 -0.015 0.000 2.515 14 S HA 0.137 4.610 4.470 0.005 0.000 0.231 14 S C 1.621 176.229 174.600 0.013 0.000 0.987 14 S CA 0.165 58.364 58.200 -0.002 0.000 0.936 14 S CB -0.545 62.651 63.200 -0.008 0.000 0.766 14 S HN 0.378 nan 8.310 nan 0.000 0.528 15 I N 2.408 122.985 120.570 0.011 0.000 2.185 15 I HA -0.013 4.160 4.170 0.005 0.000 0.235 15 I C 2.208 178.366 176.117 0.069 0.000 1.069 15 I CA 0.838 62.154 61.300 0.027 0.000 1.354 15 I CB -1.460 36.540 38.000 -0.000 0.000 1.093 15 I HN 0.255 nan 8.210 nan 0.000 0.411 16 I N 0.684 121.285 120.570 0.052 0.000 2.502 16 I HA -0.247 3.926 4.170 0.005 0.000 0.258 16 I C 2.482 178.689 176.117 0.151 0.000 1.172 16 I CA 1.318 62.686 61.300 0.114 0.000 1.430 16 I CB -1.176 36.855 38.000 0.053 0.000 1.086 16 I HN 0.145 nan 8.210 nan 0.000 0.440 17 L N -0.389 120.883 121.223 0.081 0.000 2.109 17 L HA -0.123 4.220 4.340 0.005 0.000 0.207 17 L C 2.482 179.386 176.870 0.055 0.000 1.086 17 L CA 1.170 56.044 54.840 0.057 0.000 0.760 17 L CB -0.324 41.752 42.059 0.028 0.000 0.910 17 L HN 0.273 nan 8.230 nan 0.000 0.437 18 L N -1.667 119.597 121.223 0.067 0.000 2.072 18 L HA -0.211 4.132 4.340 0.005 0.000 0.205 18 L C 2.529 179.436 176.870 0.062 0.000 1.079 18 L CA 0.956 55.825 54.840 0.049 0.000 0.752 18 L CB -0.566 41.523 42.059 0.050 0.000 0.906 18 L HN 0.179 nan 8.230 nan 0.000 0.436 19 F N 0.862 120.802 119.950 -0.018 0.000 2.065 19 F HA -0.251 4.278 4.527 0.003 0.000 0.298 19 F C 2.189 177.977 175.800 -0.021 0.000 1.112 19 F CA 1.818 59.807 58.000 -0.019 0.000 1.212 19 F CB -0.380 38.610 39.000 -0.017 0.000 0.975 19 F HN -0.246 nan 8.300 nan 0.000 0.476 20 V N 0.498 120.360 119.914 -0.087 0.000 2.871 20 V HA -0.195 3.928 4.120 0.005 0.000 0.256 20 V C 2.315 178.313 176.094 -0.160 0.000 1.082 20 V CA 1.221 63.408 62.300 -0.188 0.000 1.105 20 V CB -0.135 31.684 31.823 -0.007 0.000 0.713 20 V HN 0.446 nan 8.190 nan 0.000 0.473 21 L N -1.093 120.070 121.223 -0.099 0.000 2.121 21 L HA 0.051 4.394 4.340 0.005 0.000 0.200 21 L C 2.306 179.117 176.870 -0.098 0.000 1.077 21 L CA 1.255 56.048 54.840 -0.077 0.000 0.766 21 L CB -0.235 41.803 42.059 -0.035 0.000 0.931 21 L HN 0.245 nan 8.230 nan 0.000 0.452 22 L N 0.577 121.743 121.223 -0.095 0.000 2.012 22 L HA -0.271 4.072 4.340 0.005 0.000 0.236 22 L C -0.227 176.572 176.870 -0.119 0.000 1.099 22 L CA 2.619 57.404 54.840 -0.092 0.000 0.821 22 L CB -1.890 40.123 42.059 -0.077 0.000 0.918 22 L HN 0.226 nan 8.230 nan 0.000 0.445 23 P HA -0.194 nan 4.420 nan 0.000 0.208 23 P C 1.764 178.985 177.300 -0.130 0.000 1.180 23 P CA 2.384 65.387 63.100 -0.161 0.000 0.935 23 P CB -0.349 31.216 31.700 -0.226 0.000 0.785 24 V N 0.988 120.822 119.914 -0.134 0.000 2.252 24 V HA -0.349 3.774 4.120 0.005 0.000 0.255 24 V C 2.893 178.940 176.094 -0.079 0.000 1.071 24 V CA 2.916 65.158 62.300 -0.098 0.000 1.050 24 V CB -2.156 29.614 31.823 -0.088 0.000 0.654 24 V HN 0.237 nan 8.190 nan 0.000 0.448 25 A N 0.156 122.930 122.820 -0.077 0.000 1.842 25 A HA -0.180 4.143 4.320 0.005 0.000 0.217 25 A C 2.500 180.038 177.584 -0.077 0.000 1.206 25 A CA 3.063 55.062 52.037 -0.064 0.000 0.630 25 A CB -1.332 17.635 19.000 -0.055 0.000 0.839 25 A HN 0.742 nan 8.150 nan 0.000 0.447 26 A N -0.643 122.124 122.820 -0.088 0.000 1.870 26 A HA -0.303 4.020 4.320 0.005 0.000 0.219 26 A C 2.567 180.077 177.584 -0.123 0.000 1.224 26 A CA 3.967 55.939 52.037 -0.108 0.000 0.650 26 A CB -1.898 17.039 19.000 -0.105 0.000 0.836 26 A HN 1.195 nan 8.150 nan 0.000 0.454 27 T N -1.819 112.671 114.554 -0.107 0.000 2.685 27 T HA -0.188 4.165 4.350 0.005 0.000 0.268 27 T C 1.622 176.262 174.700 -0.100 0.000 1.034 27 T CA 2.410 64.451 62.100 -0.099 0.000 1.149 27 T CB -0.914 67.907 68.868 -0.079 0.000 0.860 27 T HN 0.218 nan 8.240 nan 0.000 0.449 28 V N 1.361 121.220 119.914 -0.093 0.000 2.548 28 V HA -0.085 4.037 4.120 0.005 0.000 0.249 28 V C 2.976 178.987 176.094 -0.137 0.000 1.055 28 V CA 1.942 64.177 62.300 -0.109 0.000 1.065 28 V CB -1.294 30.486 31.823 -0.072 0.000 0.681 28 V HN 0.584 nan 8.190 nan 0.000 0.462 29 T N 1.259 115.741 114.554 -0.120 0.000 2.569 29 T HA -0.169 4.184 4.350 0.005 0.000 0.263 29 T C 1.874 176.470 174.700 -0.174 0.000 1.074 29 T CA 1.790 63.820 62.100 -0.117 0.000 1.176 29 T CB -0.477 68.314 68.868 -0.128 0.000 0.863 29 T HN 0.322 nan 8.240 nan 0.000 0.410 30 L N 1.278 122.317 121.223 -0.306 0.000 2.357 30 L HA -0.157 4.186 4.340 0.005 0.000 0.220 30 L C 2.361 179.135 176.870 -0.160 0.000 1.123 30 L CA 0.862 55.434 54.840 -0.448 0.000 0.782 30 L CB -0.731 41.104 42.059 -0.373 0.000 0.910 30 L HN 0.240 nan 8.230 nan 0.000 0.442 31 Q N -0.054 119.675 119.800 -0.118 0.000 2.491 31 Q HA 0.038 4.381 4.340 0.005 0.000 0.214 31 Q C 1.902 177.915 176.000 0.021 0.000 0.970 31 Q CA 0.726 56.465 55.803 -0.106 0.000 0.960 31 Q CB 0.102 28.617 28.738 -0.372 0.000 0.996 31 Q HN 0.610 nan 8.270 nan 0.000 0.524 32 L N -1.912 119.435 121.223 0.206 0.000 2.269 32 L HA 0.040 4.383 4.340 0.005 0.000 0.200 32 L C 1.419 178.558 176.870 0.449 0.000 1.069 32 L CA 0.229 55.303 54.840 0.390 0.000 0.804 32 L CB -0.377 41.895 42.059 0.354 0.000 0.987 32 L HN 0.059 nan 8.230 nan 0.000 0.468 33 F N 1.022 121.015 119.950 0.072 0.000 2.346 33 F HA -0.192 4.337 4.527 0.005 0.000 0.301 33 F C 0.708 176.559 175.800 0.085 0.000 1.070 33 F CA 0.940 58.976 58.000 0.061 0.000 1.407 33 F CB -0.957 38.064 39.000 0.036 0.000 1.072 33 F HN 0.220 nan 8.300 nan 0.000 0.543 34 N N -1.887 116.998 118.700 0.307 0.000 2.628 34 N HA 0.079 4.821 4.740 0.005 0.000 0.299 34 N C 0.660 176.317 175.510 0.246 0.000 1.834 34 N CA -0.137 53.046 53.050 0.222 0.000 0.871 34 N CB -0.245 38.339 38.487 0.161 0.000 1.377 34 N HN -0.103 nan 8.380 nan 0.000 0.493 35 F N 1.265 121.305 119.950 0.150 0.000 2.307 35 F HA -0.171 4.358 4.527 0.004 0.000 0.301 35 F C 1.617 177.540 175.800 0.205 0.000 1.076 35 F CA 1.533 59.648 58.000 0.192 0.000 1.383 35 F CB 0.256 39.335 39.000 0.132 0.000 1.055 35 F HN 0.273 nan 8.300 nan 0.000 0.526 36 D N 0.107 120.649 120.400 0.237 0.000 2.077 36 D HA -0.179 4.464 4.640 0.005 0.000 0.196 36 D C 2.047 178.382 176.300 0.058 0.000 0.986 36 D CA 1.670 55.756 54.000 0.143 0.000 0.829 36 D CB -0.412 40.459 40.800 0.120 0.000 0.983 36 D HN 0.444 nan 8.370 nan 0.000 0.453 37 E N 0.345 120.584 120.200 0.065 0.000 2.058 37 E HA -0.181 4.172 4.350 0.005 0.000 0.194 37 E C 2.094 178.679 176.600 -0.026 0.000 0.997 37 E CA 0.557 56.972 56.400 0.024 0.000 0.801 37 E CB -0.358 29.370 29.700 0.047 0.000 0.746 37 E HN 0.188 nan 8.360 nan 0.000 0.450 38 F N 1.933 121.794 119.950 -0.148 0.000 2.063 38 F HA -0.259 4.271 4.527 0.005 0.000 0.298 38 F C 2.054 177.691 175.800 -0.271 0.000 1.109 38 F CA 1.508 59.363 58.000 -0.241 0.000 1.212 38 F CB -0.330 38.439 39.000 -0.386 0.000 0.973 38 F HN -0.082 nan 8.300 nan 0.000 0.480 39 L N 0.038 121.029 121.223 -0.387 0.000 2.012 39 L HA -0.269 4.074 4.340 0.005 0.000 0.210 39 L C 2.611 179.346 176.870 -0.225 0.000 1.073 39 L CA 1.764 56.406 54.840 -0.330 0.000 0.748 39 L CB -0.672 41.325 42.059 -0.103 0.000 0.891 39 L HN 0.108 nan 8.230 nan 0.000 0.431 40 K N -0.268 120.047 120.400 -0.141 0.000 2.009 40 K HA -0.211 4.112 4.320 0.005 0.000 0.210 40 K C 2.194 178.713 176.600 -0.135 0.000 1.049 40 K CA 1.505 57.737 56.287 -0.092 0.000 0.929 40 K CB -0.337 32.131 32.500 -0.053 0.000 0.714 40 K HN 0.311 nan 8.250 nan 0.000 0.440 41 A N 1.656 124.354 122.820 -0.204 0.000 1.873 41 A HA -0.218 4.105 4.320 0.005 0.000 0.218 41 A C 2.410 179.816 177.584 -0.297 0.000 1.193 41 A CA 2.242 54.131 52.037 -0.247 0.000 0.629 41 A CB -0.935 17.895 19.000 -0.282 0.000 0.826 41 A HN 0.388 nan 8.150 nan 0.000 0.447 42 A N -0.246 122.335 122.820 -0.399 0.000 1.986 42 A HA -0.127 4.196 4.320 0.005 0.000 0.220 42 A C 2.349 180.029 177.584 0.159 0.000 1.171 42 A CA 2.433 54.328 52.037 -0.238 0.000 0.640 42 A CB -0.772 17.993 19.000 -0.391 0.000 0.811 42 A HN 0.720 nan 8.150 nan 0.000 0.451 43 S N -0.440 115.294 115.700 0.057 0.000 2.458 43 S HA 0.004 4.477 4.470 0.005 0.000 0.223 43 S C 0.719 175.415 174.600 0.161 0.000 1.019 43 S CA 0.130 58.414 58.200 0.142 0.000 0.937 43 S CB -0.311 62.913 63.200 0.040 0.000 0.788 43 S HN 0.576 nan 8.310 nan 0.000 0.511 44 D N 4.481 124.901 120.400 0.032 0.000 2.518 44 D HA 0.001 4.644 4.640 0.005 0.000 0.270 44 D C -1.340 174.990 176.300 0.051 0.000 1.338 44 D CA -1.251 52.744 54.000 -0.008 0.000 0.983 44 D CB 0.829 41.567 40.800 -0.103 0.000 1.126 44 D HN 0.160 nan 8.370 nan 0.000 0.543 45 P HA -0.119 nan 4.420 nan 0.000 0.231 45 P C 0.909 178.258 177.300 0.081 0.000 1.158 45 P CA 0.516 63.732 63.100 0.194 0.000 0.763 45 P CB 0.269 32.036 31.700 0.112 0.000 0.805 46 A N 0.190 123.008 122.820 -0.004 0.000 1.897 46 A HA -0.068 4.255 4.320 0.005 0.000 0.215 46 A C 2.425 179.953 177.584 -0.094 0.000 1.181 46 A CA 1.341 53.353 52.037 -0.042 0.000 0.620 46 A CB -1.480 17.487 19.000 -0.055 0.000 0.821 46 A HN 0.051 nan 8.150 nan 0.000 0.443 47 V N -1.653 118.141 119.914 -0.199 0.000 2.255 47 V HA -0.319 3.804 4.120 0.005 0.000 0.247 47 V C 2.312 178.177 176.094 -0.380 0.000 1.051 47 V CA 2.057 64.132 62.300 -0.374 0.000 1.018 47 V CB -1.156 30.284 31.823 -0.638 0.000 0.641 47 V HN 0.816 nan 8.190 nan 0.000 0.445 48 W N 0.219 121.463 121.300 -0.093 0.000 2.350 48 W HA -0.144 4.519 4.660 0.004 0.000 0.289 48 W C 2.525 178.992 176.519 -0.088 0.000 1.215 48 W CA 1.127 58.413 57.345 -0.099 0.000 1.236 48 W CB -0.317 29.093 29.460 -0.085 0.000 1.130 48 W HN 0.147 nan 8.180 nan 0.000 0.541 49 K N -0.051 120.409 120.400 0.099 0.000 2.057 49 K HA -0.159 4.164 4.320 0.005 0.000 0.207 49 K C 1.775 178.381 176.600 0.010 0.000 1.049 49 K CA 1.698 58.013 56.287 0.046 0.000 0.931 49 K CB -0.677 31.832 32.500 0.015 0.000 0.714 49 K HN 0.055 nan 8.250 nan 0.000 0.440 50 V N 0.946 120.837 119.914 -0.038 0.000 2.244 50 V HA -0.219 3.904 4.120 0.005 0.000 0.244 50 V C 2.314 178.369 176.094 -0.066 0.000 1.042 50 V CA 1.422 63.690 62.300 -0.053 0.000 1.006 50 V CB -0.443 31.325 31.823 -0.091 0.000 0.641 50 V HN 0.058 nan 8.190 nan 0.000 0.446 51 V N 0.193 120.021 119.914 -0.143 0.000 2.277 51 V HA -0.339 3.784 4.120 0.005 0.000 0.253 51 V C 2.361 178.336 176.094 -0.198 0.000 1.067 51 V CA 2.417 64.562 62.300 -0.257 0.000 1.047 51 V CB -0.631 31.008 31.823 -0.306 0.000 0.649 51 V HN 0.452 nan 8.190 nan 0.000 0.447 52 L N -0.625 120.582 121.223 -0.026 0.000 2.027 52 L HA -0.162 4.181 4.340 0.005 0.000 0.206 52 L C 2.626 179.595 176.870 0.166 0.000 1.074 52 L CA 2.093 56.982 54.840 0.081 0.000 0.745 52 L CB -1.312 40.795 42.059 0.080 0.000 0.898 52 L HN 0.382 nan 8.230 nan 0.000 0.433 53 T N -0.871 113.752 114.554 0.115 0.000 2.720 53 T HA -0.192 4.161 4.350 0.005 0.000 0.268 53 T C 1.844 176.660 174.700 0.193 0.000 1.037 53 T CA 1.903 64.100 62.100 0.162 0.000 1.144 53 T CB -0.433 68.490 68.868 0.092 0.000 0.864 53 T HN 0.369 nan 8.240 nan 0.000 0.444 54 T N 1.438 116.075 114.554 0.138 0.000 2.520 54 T HA -0.137 4.215 4.350 0.005 0.000 0.258 54 T C 1.690 176.550 174.700 0.265 0.000 1.125 54 T CA 1.455 63.645 62.100 0.151 0.000 1.206 54 T CB -0.770 68.177 68.868 0.130 0.000 0.864 54 T HN 0.258 nan 8.240 nan 0.000 0.400 55 Y N 0.505 120.857 120.300 0.086 0.000 2.096 55 Y HA -0.205 4.348 4.550 0.005 0.000 0.278 55 Y C 2.361 178.492 175.900 0.385 0.000 1.192 55 Y CA 0.883 59.128 58.100 0.242 0.000 1.143 55 Y CB -1.350 37.360 38.460 0.418 0.000 0.963 55 Y HN 0.371 nan 8.280 nan 0.000 0.505 56 Y N 0.033 120.553 120.300 0.366 0.000 2.242 56 Y HA -0.079 4.474 4.550 0.005 0.000 0.291 56 Y C 2.364 178.378 175.900 0.190 0.000 1.137 56 Y CA 1.176 59.428 58.100 0.253 0.000 1.181 56 Y CB -0.563 37.998 38.460 0.169 0.000 0.989 56 Y HN 0.032 nan 8.280 nan 0.000 0.527 57 A N 0.473 123.334 122.820 0.069 0.000 1.898 57 A HA -0.033 4.290 4.320 0.005 0.000 0.216 57 A C 2.399 179.946 177.584 -0.062 0.000 1.181 57 A CA 1.636 53.635 52.037 -0.063 0.000 0.620 57 A CB -1.428 17.595 19.000 0.039 0.000 0.819 57 A HN 0.565 nan 8.150 nan 0.000 0.442 58 A N -0.620 122.197 122.820 -0.005 0.000 2.015 58 A HA 0.003 4.326 4.320 0.005 0.000 0.219 58 A C 2.129 179.813 177.584 0.166 0.000 1.163 58 A CA 1.428 53.441 52.037 -0.039 0.000 0.646 58 A CB -0.535 18.263 19.000 -0.337 0.000 0.806 58 A HN 0.585 nan 8.150 nan 0.000 0.448 59 L N -0.525 120.872 121.223 0.290 0.000 2.201 59 L HA -0.051 4.292 4.340 0.005 0.000 0.212 59 L C 2.137 179.026 176.870 0.033 0.000 1.105 59 L CA 1.160 56.168 54.840 0.280 0.000 0.775 59 L CB -0.145 42.041 42.059 0.211 0.000 0.913 59 L HN 0.421 nan 8.230 nan 0.000 0.440 60 I N -1.139 119.371 120.570 -0.100 0.000 2.406 60 I HA -0.220 3.953 4.170 0.005 0.000 0.249 60 I C 2.670 178.756 176.117 -0.051 0.000 1.122 60 I CA 1.118 62.344 61.300 -0.123 0.000 1.431 60 I CB -0.428 37.440 38.000 -0.221 0.000 1.087 60 I HN 0.403 nan 8.210 nan 0.000 0.424 61 S N 0.290 115.970 115.700 -0.032 0.000 2.370 61 S HA -0.203 4.270 4.470 0.005 0.000 0.226 61 S C 2.023 176.613 174.600 -0.016 0.000 1.033 61 S CA 1.977 60.165 58.200 -0.021 0.000 1.011 61 S CB -0.946 62.248 63.200 -0.010 0.000 0.852 61 S HN 0.349 nan 8.310 nan 0.000 0.457 62 T N 3.343 117.906 114.554 0.014 0.000 2.652 62 T HA 0.037 4.390 4.350 0.005 0.000 0.267 62 T C 1.781 176.414 174.700 -0.111 0.000 1.039 62 T CA 1.678 63.759 62.100 -0.032 0.000 1.153 62 T CB -0.647 68.255 68.868 0.057 0.000 0.863 62 T HN 0.329 nan 8.240 nan 0.000 0.428 63 L N 0.446 121.636 121.223 -0.055 0.000 2.013 63 L HA -0.130 4.213 4.340 0.005 0.000 0.212 63 L C 2.552 179.424 176.870 0.002 0.000 1.073 63 L CA 1.547 56.363 54.840 -0.040 0.000 0.753 63 L CB -0.818 41.237 42.059 -0.007 0.000 0.890 63 L HN 0.312 nan 8.230 nan 0.000 0.432 64 I N -0.082 120.501 120.570 0.022 0.000 2.264 64 I HA -0.303 3.869 4.170 0.005 0.000 0.248 64 I C 2.842 179.025 176.117 0.110 0.000 1.111 64 I CA 1.162 62.515 61.300 0.088 0.000 1.382 64 I CB -0.535 37.454 38.000 -0.018 0.000 1.060 64 I HN 0.233 nan 8.210 nan 0.000 0.418 65 A N 0.827 123.630 122.820 -0.028 0.000 1.835 65 A HA -0.167 4.156 4.320 0.005 0.000 0.215 65 A C 2.452 179.943 177.584 -0.156 0.000 1.199 65 A CA 1.983 53.975 52.037 -0.075 0.000 0.615 65 A CB -1.147 17.731 19.000 -0.203 0.000 0.838 65 A HN 0.186 nan 8.150 nan 0.000 0.444 66 V N 0.521 120.126 119.914 -0.516 0.000 2.231 66 V HA -0.357 3.766 4.120 0.005 0.000 0.250 66 V C 2.460 178.600 176.094 0.077 0.000 1.058 66 V CA 2.433 64.514 62.300 -0.365 0.000 1.022 66 V CB -0.835 30.834 31.823 -0.258 0.000 0.640 66 V HN 0.587 nan 8.190 nan 0.000 0.445 67 I N -1.595 119.032 120.570 0.095 0.000 2.335 67 I HA -0.249 3.924 4.170 0.005 0.000 0.251 67 I C 2.039 178.192 176.117 0.060 0.000 1.129 67 I CA 1.838 63.203 61.300 0.109 0.000 1.402 67 I CB -0.248 37.834 38.000 0.137 0.000 1.069 67 I HN 0.276 nan 8.210 nan 0.000 0.424 68 F N -0.661 119.337 119.950 0.079 0.000 2.637 68 F HA 0.252 4.782 4.527 0.005 0.000 0.284 68 F C 2.331 178.212 175.800 0.136 0.000 1.105 68 F CA 0.482 58.538 58.000 0.093 0.000 1.356 68 F CB -0.761 38.284 39.000 0.075 0.000 1.096 68 F HN -0.126 nan 8.300 nan 0.000 0.616 69 G N -0.425 108.605 108.800 0.383 0.000 2.394 69 G HA2 -0.156 3.807 3.960 0.005 0.000 0.215 69 G HA3 -0.156 3.807 3.960 0.005 0.000 0.215 69 G C 1.689 176.839 174.900 0.418 0.000 1.165 69 G CA 1.507 46.849 45.100 0.405 0.000 0.784 69 G HN 0.226 nan 8.290 nan 0.000 0.535 70 T N 2.363 117.222 114.554 0.509 0.000 2.580 70 T HA -0.112 4.241 4.350 0.005 0.000 0.265 70 T C 0.279 175.161 174.700 0.304 0.000 1.063 70 T CA 1.850 64.240 62.100 0.483 0.000 1.170 70 T CB -1.069 68.097 68.868 0.496 0.000 0.863 70 T HN 0.247 nan 8.240 nan 0.000 0.418 71 P HA -0.128 nan 4.420 nan 0.000 0.218 71 P C 1.719 179.056 177.300 0.061 0.000 1.154 71 P CA 1.065 64.184 63.100 0.031 0.000 0.872 71 P CB -0.235 31.447 31.700 -0.031 0.000 0.790 72 L N -0.275 121.018 121.223 0.115 0.000 2.056 72 L HA -0.006 4.337 4.340 0.005 0.000 0.207 72 L C 2.468 179.401 176.870 0.105 0.000 1.078 72 L CA 1.984 56.888 54.840 0.108 0.000 0.749 72 L CB -1.566 40.572 42.059 0.132 0.000 0.901 72 L HN -0.099 nan 8.230 nan 0.000 0.433 73 A N -1.388 121.523 122.820 0.152 0.000 1.933 73 A HA -0.276 4.047 4.320 0.005 0.000 0.218 73 A C 2.257 179.905 177.584 0.107 0.000 1.175 73 A CA 1.824 53.964 52.037 0.172 0.000 0.628 73 A CB -1.096 18.069 19.000 0.276 0.000 0.814 73 A HN 0.623 nan 8.150 nan 0.000 0.444 74 Y N 0.552 120.671 120.300 -0.301 0.000 2.109 74 Y HA -0.160 4.392 4.550 0.004 0.000 0.285 74 Y C 2.032 177.786 175.900 -0.243 0.000 1.131 74 Y CA 1.573 59.263 58.100 -0.683 0.000 1.121 74 Y CB -0.486 37.461 38.460 -0.855 0.000 0.987 74 Y HN 0.243 nan 8.280 nan 0.000 0.495 75 I N 0.030 120.513 120.570 -0.146 0.000 2.381 75 I HA -0.365 3.808 4.170 0.005 0.000 0.255 75 I C 2.191 178.289 176.117 -0.030 0.000 1.140 75 I CA 1.449 62.687 61.300 -0.102 0.000 1.404 75 I CB -0.430 37.588 38.000 0.030 0.000 1.075 75 I HN 0.339 nan 8.210 nan 0.000 0.433 76 L N -0.074 121.138 121.223 -0.019 0.000 2.162 76 L HA -0.033 4.310 4.340 0.005 0.000 0.205 76 L C 2.744 179.567 176.870 -0.078 0.000 1.086 76 L CA 0.866 55.696 54.840 -0.017 0.000 0.778 76 L CB -0.509 41.561 42.059 0.018 0.000 0.928 76 L HN 0.173 nan 8.230 nan 0.000 0.446 77 A N -0.426 122.342 122.820 -0.086 0.000 1.970 77 A HA -0.059 4.264 4.320 0.005 0.000 0.216 77 A C 2.282 179.781 177.584 -0.142 0.000 1.170 77 A CA 0.860 52.851 52.037 -0.076 0.000 0.645 77 A CB -0.097 18.917 19.000 0.023 0.000 0.816 77 A HN 0.194 nan 8.150 nan 0.000 0.447 78 R N 0.413 120.755 120.500 -0.264 0.000 1.909 78 R HA 0.185 4.528 4.340 0.005 0.000 0.181 78 R C 0.225 176.427 176.300 -0.164 0.000 1.604 78 R CA 0.225 56.162 56.100 -0.270 0.000 1.298 78 R CB -1.081 28.895 30.300 -0.540 0.000 0.937 78 R HN 0.360 nan 8.270 nan 0.000 0.490 79 K N 1.853 122.170 120.400 -0.138 0.000 2.455 79 K HA 0.014 4.337 4.320 0.005 0.000 0.269 79 K C 0.045 176.599 176.600 -0.076 0.000 0.972 79 K CA 0.613 56.890 56.287 -0.016 0.000 0.938 79 K CB 0.238 32.811 32.500 0.121 0.000 0.931 79 K HN 0.377 nan 8.250 nan 0.000 0.507 80 S N 1.711 117.358 115.700 -0.089 0.000 2.775 80 S HA 0.506 4.979 4.470 0.005 0.000 0.277 80 S C -0.642 173.837 174.600 -0.202 0.000 1.156 80 S CA -1.090 56.925 58.200 -0.309 0.000 1.081 80 S CB 0.041 63.121 63.200 -0.200 0.000 1.054 80 S HN 0.492 nan 8.310 nan 0.000 0.482 81 F N 1.388 121.321 119.950 -0.030 0.000 2.611 81 F HA 0.787 5.317 4.527 0.005 0.000 0.374 81 F C -1.284 174.507 175.800 -0.017 0.000 1.110 81 F CA -2.581 55.406 58.000 -0.022 0.000 1.090 81 F CB -0.608 38.378 39.000 -0.022 0.000 1.388 81 F HN 0.288 nan 8.300 nan 0.000 0.501 82 P HA 0.017 nan 4.420 nan 0.000 0.216 82 P C 1.527 178.913 177.300 0.143 0.000 1.153 82 P CA 1.823 64.993 63.100 0.117 0.000 0.844 82 P CB -0.376 31.388 31.700 0.107 0.000 0.787 83 G N 0.731 109.738 108.800 0.344 0.000 2.418 83 G HA2 -0.228 3.735 3.960 0.005 0.000 0.217 83 G HA3 -0.228 3.735 3.960 0.005 0.000 0.217 83 G C 1.650 176.687 174.900 0.230 0.000 1.158 83 G CA 0.983 46.264 45.100 0.302 0.000 0.771 83 G HN 0.225 nan 8.290 nan 0.000 0.545 84 K N 0.017 120.499 120.400 0.138 0.000 2.248 84 K HA -0.340 3.983 4.320 0.005 0.000 0.216 84 K C 2.712 179.292 176.600 -0.034 0.000 0.902 84 K CA 2.325 58.508 56.287 -0.174 0.000 0.975 84 K CB -0.783 31.340 32.500 -0.628 0.000 1.016 84 K HN 0.330 nan 8.250 nan 0.000 0.508 85 S N 0.061 115.729 115.700 -0.054 0.000 2.393 85 S HA -0.212 4.261 4.470 0.005 0.000 0.234 85 S C 1.986 176.594 174.600 0.012 0.000 1.064 85 S CA 1.935 60.121 58.200 -0.023 0.000 1.088 85 S CB -0.396 62.793 63.200 -0.018 0.000 0.939 85 S HN 0.200 nan 8.310 nan 0.000 0.448 86 V N 1.078 121.017 119.914 0.042 0.000 2.239 86 V HA -0.123 4.000 4.120 0.005 0.000 0.242 86 V C 2.328 178.461 176.094 0.065 0.000 1.038 86 V CA 1.525 63.857 62.300 0.052 0.000 1.002 86 V CB -0.734 31.128 31.823 0.063 0.000 0.641 86 V HN 0.372 nan 8.190 nan 0.000 0.449 87 V N 0.172 120.151 119.914 0.109 0.000 2.317 87 V HA -0.355 3.768 4.120 0.005 0.000 0.251 87 V C 2.391 178.533 176.094 0.080 0.000 1.065 87 V CA 2.402 64.775 62.300 0.122 0.000 1.049 87 V CB -0.829 31.133 31.823 0.231 0.000 0.651 87 V HN 0.654 nan 8.190 nan 0.000 0.450 88 E N 0.076 120.308 120.200 0.053 0.000 2.106 88 E HA -0.117 4.236 4.350 0.005 0.000 0.192 88 E C 2.355 178.965 176.600 0.017 0.000 0.984 88 E CA 1.129 57.543 56.400 0.023 0.000 0.806 88 E CB -0.429 29.267 29.700 -0.007 0.000 0.750 88 E HN 0.678 nan 8.360 nan 0.000 0.458 89 G N 1.616 110.428 108.800 0.019 0.000 2.404 89 G HA2 -0.213 3.750 3.960 0.005 0.000 0.215 89 G HA3 -0.213 3.750 3.960 0.005 0.000 0.215 89 G C 1.625 176.535 174.900 0.016 0.000 1.174 89 G CA 0.359 45.468 45.100 0.015 0.000 0.780 89 G HN 0.097 nan 8.290 nan 0.000 0.537 90 I N 0.602 121.188 120.570 0.027 0.000 2.194 90 I HA -0.206 3.966 4.170 0.005 0.000 0.246 90 I C 2.747 178.866 176.117 0.003 0.000 1.093 90 I CA 0.671 61.987 61.300 0.026 0.000 1.355 90 I CB -0.289 37.736 38.000 0.040 0.000 1.046 90 I HN 0.021 nan 8.210 nan 0.000 0.413 91 V N 0.544 120.463 119.914 0.008 0.000 2.490 91 V HA -0.280 3.843 4.120 0.005 0.000 0.250 91 V C 1.580 177.652 176.094 -0.037 0.000 1.061 91 V CA 1.876 64.171 62.300 -0.007 0.000 1.064 91 V CB -0.574 31.260 31.823 0.018 0.000 0.670 91 V HN 0.430 nan 8.190 nan 0.000 0.461 92 D N -0.890 119.496 120.400 -0.024 0.000 2.339 92 D HA 0.118 4.761 4.640 0.005 0.000 0.217 92 D C 2.009 178.289 176.300 -0.033 0.000 1.050 92 D CA 0.049 54.032 54.000 -0.029 0.000 0.856 92 D CB 0.428 41.221 40.800 -0.011 0.000 0.922 92 D HN 0.332 nan 8.370 nan 0.000 0.518 93 L N 1.845 123.047 121.223 -0.035 0.000 1.976 93 L HA -0.199 4.144 4.340 0.005 0.000 0.223 93 L C -0.418 176.451 176.870 -0.003 0.000 1.081 93 L CA 1.957 56.796 54.840 -0.001 0.000 0.784 93 L CB -1.694 40.382 42.059 0.028 0.000 0.896 93 L HN 0.079 nan 8.230 nan 0.000 0.438 94 P HA -0.177 nan 4.420 nan 0.000 0.219 94 P C 1.557 178.870 177.300 0.021 0.000 1.145 94 P CA 1.527 64.549 63.100 -0.130 0.000 0.813 94 P CB -0.147 31.187 31.700 -0.609 0.000 0.771 95 V N -0.949 118.963 119.914 -0.004 0.000 3.041 95 V HA -0.087 4.036 4.120 0.005 0.000 0.260 95 V C 2.470 178.584 176.094 0.033 0.000 1.105 95 V CA 1.203 63.517 62.300 0.024 0.000 1.125 95 V CB -0.484 31.344 31.823 0.007 0.000 0.730 95 V HN -0.002 nan 8.190 nan 0.000 0.479 96 V N -0.887 119.050 119.914 0.038 0.000 3.431 96 V HA 0.256 4.379 4.120 0.005 0.000 0.253 96 V C 0.867 176.984 176.094 0.038 0.000 1.184 96 V CA 0.254 62.572 62.300 0.030 0.000 1.104 96 V CB 0.196 32.034 31.823 0.026 0.000 0.799 96 V HN 0.336 nan 8.190 nan 0.000 0.462 97 I N 4.364 124.983 120.570 0.082 0.000 2.337 97 I HA 0.225 4.398 4.170 0.005 0.000 0.291 97 I C -1.911 174.246 176.117 0.067 0.000 1.046 97 I CA -1.713 59.642 61.300 0.093 0.000 1.324 97 I CB 0.910 39.020 38.000 0.184 0.000 1.409 97 I HN 0.123 nan 8.210 nan 0.000 0.494 98 P HA -0.050 nan 4.420 nan 0.000 0.266 98 P C 0.438 177.717 177.300 -0.035 0.000 1.195 98 P CA 0.112 63.137 63.100 -0.124 0.000 0.768 98 P CB 0.475 32.102 31.700 -0.121 0.000 0.838 99 H N 1.576 120.658 119.070 0.021 0.000 2.260 99 H HA -0.164 4.395 4.556 0.005 0.000 0.288 99 H C 1.858 177.158 175.328 -0.047 0.000 1.094 99 H CA 2.385 58.434 56.048 0.002 0.000 1.197 99 H CB -1.945 27.811 29.762 -0.011 0.000 1.346 99 H HN 0.418 nan 8.280 nan 0.000 0.486 100 T N 1.482 116.068 114.554 0.054 0.000 2.597 100 T HA -0.156 4.197 4.350 0.005 0.000 0.267 100 T C 2.485 177.159 174.700 -0.044 0.000 1.053 100 T CA 2.195 64.279 62.100 -0.027 0.000 1.165 100 T CB -0.695 68.148 68.868 -0.041 0.000 0.863 100 T HN 0.145 nan 8.240 nan 0.000 0.427 101 V N 1.918 121.810 119.914 -0.037 0.000 2.282 101 V HA -0.241 3.882 4.120 0.005 0.000 0.249 101 V C 2.879 178.915 176.094 -0.095 0.000 1.057 101 V CA 1.810 64.079 62.300 -0.052 0.000 1.032 101 V CB -1.456 30.349 31.823 -0.030 0.000 0.645 101 V HN 0.585 nan 8.190 nan 0.000 0.447 102 A N 0.767 123.534 122.820 -0.089 0.000 1.873 102 A HA -0.193 4.130 4.320 0.005 0.000 0.218 102 A C 2.471 179.873 177.584 -0.304 0.000 1.193 102 A CA 2.425 54.301 52.037 -0.268 0.000 0.629 102 A CB -1.494 17.445 19.000 -0.102 0.000 0.826 102 A HN 0.552 nan 8.150 nan 0.000 0.447 103 G N -0.241 108.461 108.800 -0.163 0.000 2.459 103 G HA2 -0.247 3.716 3.960 0.005 0.000 0.217 103 G HA3 -0.247 3.716 3.960 0.005 0.000 0.217 103 G C 1.570 176.394 174.900 -0.127 0.000 1.183 103 G CA 1.165 46.182 45.100 -0.138 0.000 0.776 103 G HN 0.478 nan 8.290 nan 0.000 0.552 104 I N 1.365 121.871 120.570 -0.108 0.000 2.151 104 I HA -0.269 3.904 4.170 0.005 0.000 0.243 104 I C 3.328 179.384 176.117 -0.103 0.000 1.080 104 I CA 1.198 62.445 61.300 -0.088 0.000 1.339 104 I CB -0.236 37.720 38.000 -0.072 0.000 1.039 104 I HN 0.278 nan 8.210 nan 0.000 0.409 105 A N 0.655 123.392 122.820 -0.139 0.000 1.908 105 A HA -0.189 4.134 4.320 0.005 0.000 0.218 105 A C 2.285 179.774 177.584 -0.158 0.000 1.181 105 A CA 1.438 53.384 52.037 -0.152 0.000 0.627 105 A CB -0.871 18.015 19.000 -0.191 0.000 0.818 105 A HN 0.402 nan 8.150 nan 0.000 0.445 106 L N -0.879 120.227 121.223 -0.196 0.000 2.046 106 L HA -0.181 4.162 4.340 0.005 0.000 0.208 106 L C 2.634 179.517 176.870 0.023 0.000 1.077 106 L CA 1.270 56.065 54.840 -0.075 0.000 0.747 106 L CB -0.479 41.499 42.059 -0.135 0.000 0.896 106 L HN 0.463 nan 8.230 nan 0.000 0.432 107 L N -0.345 120.859 121.223 -0.032 0.000 2.042 107 L HA -0.220 4.123 4.340 0.005 0.000 0.210 107 L C 2.386 179.229 176.870 -0.046 0.000 1.076 107 L CA 1.136 55.968 54.840 -0.013 0.000 0.749 107 L CB -0.088 41.954 42.059 -0.030 0.000 0.893 107 L HN 0.050 nan 8.230 nan 0.000 0.432 108 V N -0.748 119.119 119.914 -0.078 0.000 2.982 108 V HA -0.208 3.915 4.120 0.005 0.000 0.265 108 V C 1.879 177.879 176.094 -0.157 0.000 1.122 108 V CA 1.198 63.438 62.300 -0.101 0.000 1.143 108 V CB 0.022 31.788 31.823 -0.096 0.000 0.726 108 V HN 0.370 nan 8.190 nan 0.000 0.507 109 V N -3.042 116.745 119.914 -0.212 0.000 3.473 109 V HA 0.225 4.348 4.120 0.005 0.000 0.253 109 V C 1.325 177.035 176.094 -0.640 0.000 1.340 109 V CA 0.425 62.469 62.300 -0.427 0.000 1.103 109 V CB 0.095 31.583 31.823 -0.557 0.000 0.881 109 V HN 0.449 nan 8.190 nan 0.000 0.451 110 F N 1.296 121.103 119.950 -0.239 0.000 2.695 110 F HA 0.529 5.059 4.527 0.005 0.000 0.303 110 F C 1.692 177.455 175.800 -0.062 0.000 1.091 110 F CA 0.122 57.932 58.000 -0.316 0.000 1.300 110 F CB 0.031 38.596 39.000 -0.724 0.000 1.071 110 F HN 0.182 nan 8.300 nan 0.000 0.578 111 G N -0.458 108.376 108.800 0.056 0.000 2.634 111 G HA2 0.120 4.083 3.960 0.005 0.000 0.255 111 G HA3 0.120 4.083 3.960 0.005 0.000 0.255 111 G C 0.849 175.772 174.900 0.039 0.000 1.205 111 G CA -0.371 44.771 45.100 0.071 0.000 0.884 111 G HN 0.105 nan 8.290 nan 0.000 0.549 112 S N -0.341 115.385 115.700 0.044 0.000 2.584 112 S HA -0.064 4.409 4.470 0.005 0.000 0.240 112 S C 2.083 176.653 174.600 -0.049 0.000 0.975 112 S CA 1.025 59.233 58.200 0.015 0.000 0.949 112 S CB 0.010 63.225 63.200 0.026 0.000 0.761 112 S HN 0.486 nan 8.310 nan 0.000 0.536 113 S N 0.236 115.897 115.700 -0.066 0.000 2.506 113 S HA 0.239 4.711 4.470 0.005 0.000 0.219 113 S C 1.243 175.751 174.600 -0.153 0.000 1.031 113 S CA -0.189 57.951 58.200 -0.100 0.000 0.911 113 S CB 0.266 63.423 63.200 -0.071 0.000 0.812 113 S HN 0.557 nan 8.310 nan 0.000 0.497 114 G N 1.514 110.219 108.800 -0.159 0.000 2.559 114 G HA2 0.257 4.220 3.960 0.005 0.000 0.235 114 G HA3 0.257 4.220 3.960 0.005 0.000 0.235 114 G C 0.844 175.562 174.900 -0.304 0.000 1.266 114 G CA -0.384 44.581 45.100 -0.225 0.000 0.847 114 G HN 0.309 nan 8.290 nan 0.000 0.583 115 L N 1.313 122.361 121.223 -0.293 0.000 2.051 115 L HA -0.200 4.143 4.340 0.005 0.000 0.214 115 L C 2.652 179.323 176.870 -0.331 0.000 1.076 115 L CA 1.268 55.935 54.840 -0.287 0.000 0.758 115 L CB -0.461 41.485 42.059 -0.189 0.000 0.890 115 L HN 0.561 nan 8.230 nan 0.000 0.433 116 I N -0.832 119.532 120.570 -0.343 0.000 2.429 116 I HA -0.053 4.120 4.170 0.005 0.000 0.247 116 I C 2.688 178.727 176.117 -0.129 0.000 1.099 116 I CA 0.949 62.106 61.300 -0.239 0.000 1.422 116 I CB -0.754 36.957 38.000 -0.482 0.000 1.112 116 I HN 0.188 nan 8.210 nan 0.000 0.430 117 G N 1.138 109.830 108.800 -0.180 0.000 2.469 117 G HA2 -0.309 3.654 3.960 0.005 0.000 0.219 117 G HA3 -0.309 3.654 3.960 0.005 0.000 0.219 117 G C 1.685 176.584 174.900 -0.001 0.000 1.150 117 G CA 1.218 46.346 45.100 0.047 0.000 0.763 117 G HN 0.501 nan 8.290 nan 0.000 0.561 118 S N -0.653 114.916 115.700 -0.219 0.000 2.571 118 S HA 0.093 4.566 4.470 0.005 0.000 0.245 118 S C 1.612 176.089 174.600 -0.204 0.000 0.976 118 S CA 0.908 58.929 58.200 -0.297 0.000 0.954 118 S CB -0.438 62.447 63.200 -0.524 0.000 0.756 118 S HN 0.500 nan 8.310 nan 0.000 0.535 119 F N 0.321 120.301 119.950 0.050 0.000 2.581 119 F HA 0.320 4.850 4.527 0.005 0.000 0.278 119 F C 1.443 177.293 175.800 0.083 0.000 1.000 119 F CA -0.395 57.636 58.000 0.052 0.000 1.230 119 F CB -0.183 38.839 39.000 0.037 0.000 1.008 119 F HN 0.140 nan 8.300 nan 0.000 0.695 120 S N 4.650 120.544 115.700 0.324 0.000 2.611 120 S HA 0.009 4.482 4.470 0.005 0.000 0.317 120 S C -1.244 173.464 174.600 0.180 0.000 1.208 120 S CA -1.129 57.239 58.200 0.280 0.000 1.217 120 S CB 0.191 63.666 63.200 0.458 0.000 1.085 120 S HN 0.044 nan 8.310 nan 0.000 0.529 121 P HA -0.004 nan 4.420 nan 0.000 0.236 121 P C 0.097 177.413 177.300 0.027 0.000 1.172 121 P CA 0.131 63.277 63.100 0.077 0.000 0.759 121 P CB -0.012 31.726 31.700 0.065 0.000 0.843 122 L N 0.278 121.497 121.223 -0.005 0.000 2.264 122 L HA 0.327 4.670 4.340 0.005 0.000 0.289 122 L C 0.136 176.863 176.870 -0.238 0.000 1.044 122 L CA -0.711 54.045 54.840 -0.140 0.000 0.807 122 L CB 0.725 42.652 42.059 -0.219 0.000 1.192 122 L HN -0.296 nan 8.230 nan 0.000 0.425 123 K N 4.478 124.767 120.400 -0.185 0.000 2.322 123 K HA 0.168 4.491 4.320 0.005 0.000 0.283 123 K C 0.088 176.528 176.600 -0.267 0.000 1.042 123 K CA 0.194 56.409 56.287 -0.119 0.000 0.958 123 K CB 0.883 33.367 32.500 -0.025 0.000 0.984 123 K HN 0.571 nan 8.250 nan 0.000 0.473 124 F N 1.072 121.065 119.950 0.072 0.000 2.315 124 F HA -0.011 4.518 4.527 0.005 0.000 0.284 124 F C 0.855 176.677 175.800 0.037 0.000 1.049 124 F CA -0.167 57.863 58.000 0.049 0.000 1.323 124 F CB 0.300 39.354 39.000 0.091 0.000 1.113 124 F HN 0.164 nan 8.300 nan 0.000 0.544 125 V N 2.041 122.099 119.914 0.240 0.000 2.557 125 V HA -0.076 4.046 4.120 0.005 0.000 0.301 125 V C -0.095 176.066 176.094 0.111 0.000 1.026 125 V CA 0.108 62.497 62.300 0.149 0.000 1.137 125 V CB -0.099 31.795 31.823 0.118 0.000 0.917 125 V HN 0.445 nan 8.190 nan 0.000 0.484 126 D N 1.648 122.113 120.400 0.108 0.000 2.837 126 D HA -0.146 4.497 4.640 0.005 0.000 0.230 126 D C 0.043 176.406 176.300 0.105 0.000 1.152 126 D CA 1.528 55.602 54.000 0.122 0.000 0.736 126 D CB -0.807 40.074 40.800 0.136 0.000 1.084 126 D HN 1.118 nan 8.370 nan 0.000 0.429 127 A N -0.933 121.938 122.820 0.085 0.000 2.539 127 A HA 0.662 4.985 4.320 0.005 0.000 0.296 127 A C 0.987 178.601 177.584 0.049 0.000 1.073 127 A CA -0.645 51.423 52.037 0.052 0.000 0.700 127 A CB 0.959 19.962 19.000 0.004 0.000 1.296 127 A HN 0.041 nan 8.150 nan 0.000 0.405 128 L N 0.496 121.745 121.223 0.043 0.000 1.991 128 L HA -0.189 4.154 4.340 0.005 0.000 0.221 128 L C -0.622 176.267 176.870 0.031 0.000 1.079 128 L CA 2.518 57.388 54.840 0.051 0.000 0.778 128 L CB -1.354 40.749 42.059 0.074 0.000 0.893 128 L HN 0.552 nan 8.230 nan 0.000 0.437 129 P HA -0.222 nan 4.420 nan 0.000 0.219 129 P C 1.470 178.904 177.300 0.223 0.000 1.161 129 P CA 2.111 65.227 63.100 0.027 0.000 0.909 129 P CB -0.290 31.149 31.700 -0.434 0.000 0.793 130 G N -0.449 108.489 108.800 0.230 0.000 2.459 130 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 130 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 130 G C 1.534 176.454 174.900 0.034 0.000 1.183 130 G CA 0.954 46.147 45.100 0.154 0.000 0.776 130 G HN 0.236 nan 8.290 nan 0.000 0.552 131 I N 0.277 120.869 120.570 0.037 0.000 2.151 131 I HA -0.211 3.962 4.170 0.005 0.000 0.243 131 I C 2.806 178.916 176.117 -0.012 0.000 1.080 131 I CA 0.720 62.026 61.300 0.010 0.000 1.339 131 I CB -0.569 37.446 38.000 0.025 0.000 1.039 131 I HN 0.050 nan 8.210 nan 0.000 0.409 132 V N 0.623 120.532 119.914 -0.009 0.000 2.214 132 V HA -0.292 3.831 4.120 0.005 0.000 0.245 132 V C 2.480 178.539 176.094 -0.059 0.000 1.047 132 V CA 2.002 64.283 62.300 -0.032 0.000 0.998 132 V CB -0.532 31.275 31.823 -0.027 0.000 0.633 132 V HN 0.224 nan 8.190 nan 0.000 0.446 133 V N 0.095 119.937 119.914 -0.120 0.000 2.363 133 V HA -0.379 3.744 4.120 0.005 0.000 0.254 133 V C 2.582 178.605 176.094 -0.118 0.000 1.074 133 V CA 2.358 64.504 62.300 -0.256 0.000 1.069 133 V CB -1.198 30.212 31.823 -0.688 0.000 0.659 133 V HN 0.619 nan 8.190 nan 0.000 0.455 134 A N -0.691 122.080 122.820 -0.081 0.000 1.835 134 A HA -0.235 4.088 4.320 0.005 0.000 0.215 134 A C 2.203 179.804 177.584 0.028 0.000 1.199 134 A CA 2.274 54.292 52.037 -0.032 0.000 0.615 134 A CB -0.502 18.473 19.000 -0.041 0.000 0.838 134 A HN 0.482 nan 8.150 nan 0.000 0.444 135 M N -1.164 118.436 119.600 -0.001 0.000 2.080 135 M HA -0.156 4.327 4.480 0.005 0.000 0.260 135 M C 2.209 178.526 176.300 0.028 0.000 1.068 135 M CA 1.606 56.907 55.300 0.001 0.000 1.109 135 M CB -0.671 31.912 32.600 -0.029 0.000 1.342 135 M HN 0.456 nan 8.290 nan 0.000 0.405 136 L N 0.543 121.778 121.223 0.021 0.000 1.941 136 L HA -0.244 4.099 4.340 0.005 0.000 0.224 136 L C 2.294 179.201 176.870 0.062 0.000 1.081 136 L CA 2.083 56.938 54.840 0.024 0.000 0.784 136 L CB -1.179 40.877 42.059 -0.005 0.000 0.894 136 L HN 0.243 nan 8.230 nan 0.000 0.436 137 F N -0.570 119.359 119.950 -0.035 0.000 2.135 137 F HA -0.322 4.208 4.527 0.005 0.000 0.300 137 F C 1.999 177.806 175.800 0.013 0.000 1.074 137 F CA 2.377 60.373 58.000 -0.007 0.000 1.262 137 F CB -0.349 38.645 39.000 -0.011 0.000 1.013 137 F HN 0.065 nan 8.300 nan 0.000 0.489 138 V N -0.954 119.052 119.914 0.152 0.000 2.788 138 V HA -0.119 4.004 4.120 0.005 0.000 0.251 138 V C 2.049 178.142 176.094 -0.001 0.000 1.068 138 V CA 1.408 63.757 62.300 0.081 0.000 1.090 138 V CB -0.640 31.250 31.823 0.112 0.000 0.710 138 V HN 0.501 nan 8.190 nan 0.000 0.467 139 S N -1.291 114.412 115.700 0.005 0.000 2.505 139 S HA 0.076 4.549 4.470 0.005 0.000 0.216 139 S C 1.773 176.402 174.600 0.047 0.000 1.018 139 S CA 0.479 58.695 58.200 0.027 0.000 0.911 139 S CB 0.380 63.606 63.200 0.044 0.000 0.818 139 S HN 0.209 nan 8.310 nan 0.000 0.497 140 V N 4.247 124.168 119.914 0.012 0.000 2.250 140 V HA -0.174 3.948 4.120 0.005 0.000 0.253 140 V C 0.120 176.261 176.094 0.078 0.000 1.065 140 V CA 2.607 64.936 62.300 0.048 0.000 1.039 140 V CB -1.548 30.263 31.823 -0.020 0.000 0.647 140 V HN 0.430 nan 8.190 nan 0.000 0.446 141 P HA -0.193 nan 4.420 nan 0.000 0.214 141 P C 1.889 179.216 177.300 0.045 0.000 1.163 141 P CA 1.833 64.937 63.100 0.007 0.000 0.883 141 P CB -0.135 31.538 31.700 -0.046 0.000 0.788 142 I N -1.729 118.873 120.570 0.053 0.000 2.185 142 I HA -0.303 3.870 4.170 0.005 0.000 0.246 142 I C 2.751 178.935 176.117 0.112 0.000 1.088 142 I CA 1.946 63.291 61.300 0.073 0.000 1.347 142 I CB -0.669 37.380 38.000 0.081 0.000 1.041 142 I HN -0.051 nan 8.210 nan 0.000 0.415 143 Y N 1.487 121.816 120.300 0.049 0.000 2.114 143 Y HA -0.166 4.387 4.550 0.005 0.000 0.284 143 Y C 2.419 178.365 175.900 0.077 0.000 1.119 143 Y CA 1.323 59.465 58.100 0.069 0.000 1.108 143 Y CB -0.484 38.024 38.460 0.080 0.000 0.995 143 Y HN -0.057 nan 8.280 nan 0.000 0.491 144 I N 0.758 121.349 120.570 0.034 0.000 2.103 144 I HA -0.512 3.661 4.170 0.005 0.000 0.241 144 I C 2.026 178.085 176.117 -0.096 0.000 1.036 144 I CA 2.132 63.413 61.300 -0.031 0.000 1.300 144 I CB -0.713 37.342 38.000 0.092 0.000 1.010 144 I HN 0.358 nan 8.210 nan 0.000 0.406 145 N N 0.197 118.869 118.700 -0.047 0.000 2.061 145 N HA -0.220 4.523 4.740 0.005 0.000 0.193 145 N C 1.845 177.306 175.510 -0.082 0.000 1.030 145 N CA 1.197 54.221 53.050 -0.044 0.000 0.856 145 N CB -0.278 38.198 38.487 -0.018 0.000 1.023 145 N HN 0.325 nan 8.380 nan 0.000 0.424 146 Q N 0.117 119.848 119.800 -0.115 0.000 2.079 146 Q HA 0.073 4.416 4.340 0.005 0.000 0.200 146 Q C 1.981 177.860 176.000 -0.202 0.000 0.974 146 Q CA 1.274 57.008 55.803 -0.115 0.000 0.840 146 Q CB -0.491 28.204 28.738 -0.072 0.000 0.898 146 Q HN 0.415 nan 8.270 nan 0.000 0.430 147 A N 1.002 123.604 122.820 -0.364 0.000 1.972 147 A HA -0.194 4.129 4.320 0.005 0.000 0.219 147 A C 2.119 179.645 177.584 -0.096 0.000 1.169 147 A CA 1.615 53.445 52.037 -0.345 0.000 0.635 147 A CB -0.390 18.319 19.000 -0.484 0.000 0.810 147 A HN 0.249 nan 8.150 nan 0.000 0.446 148 K N -0.185 120.206 120.400 -0.014 0.000 1.985 148 K HA -0.183 4.140 4.320 0.005 0.000 0.210 148 K C 1.894 178.477 176.600 -0.028 0.000 1.047 148 K CA 1.708 58.050 56.287 0.091 0.000 0.932 148 K CB -0.269 32.250 32.500 0.032 0.000 0.716 148 K HN 0.591 nan 8.250 nan 0.000 0.439 149 E N -0.543 119.572 120.200 -0.143 0.000 2.233 149 E HA -0.195 4.158 4.350 0.005 0.000 0.199 149 E C 1.801 178.068 176.600 -0.555 0.000 1.004 149 E CA 1.012 57.258 56.400 -0.257 0.000 0.819 149 E CB -0.184 29.384 29.700 -0.221 0.000 0.738 149 E HN 0.541 nan 8.360 nan 0.000 0.478 150 G N 0.754 109.149 108.800 -0.675 0.000 2.524 150 G HA2 -0.261 3.702 3.960 0.005 0.000 0.215 150 G HA3 -0.261 3.702 3.960 0.005 0.000 0.215 150 G C 1.208 175.846 174.900 -0.436 0.000 1.239 150 G CA 0.724 45.312 45.100 -0.854 0.000 0.798 150 G HN 0.197 nan 8.290 nan 0.000 0.557 151 F N 1.920 121.809 119.950 -0.102 0.000 2.154 151 F HA -0.071 4.460 4.527 0.006 0.000 0.301 151 F C 3.121 178.899 175.800 -0.036 0.000 1.087 151 F CA 0.884 58.891 58.000 0.012 0.000 1.274 151 F CB -0.237 38.859 39.000 0.160 0.000 1.009 151 F HN 0.240 nan 8.300 nan 0.000 0.485 152 A N -0.056 122.808 122.820 0.073 0.000 1.972 152 A HA -0.216 4.107 4.320 0.005 0.000 0.219 152 A C 2.310 179.876 177.584 -0.030 0.000 1.169 152 A CA 1.905 53.943 52.037 0.002 0.000 0.635 152 A CB -1.054 17.921 19.000 -0.042 0.000 0.810 152 A HN 0.423 nan 8.150 nan 0.000 0.446 153 S N -0.818 114.832 115.700 -0.083 0.000 2.453 153 S HA 0.056 4.529 4.470 0.005 0.000 0.231 153 S C 0.623 175.222 174.600 -0.002 0.000 1.005 153 S CA 0.548 58.720 58.200 -0.046 0.000 0.949 153 S CB -0.726 62.449 63.200 -0.041 0.000 0.774 153 S HN 0.149 nan 8.310 nan 0.000 0.510 154 V N 3.671 123.595 119.914 0.016 0.000 2.470 154 V HA 0.169 4.292 4.120 0.005 0.000 0.276 154 V C 0.305 176.408 176.094 0.016 0.000 1.040 154 V CA -0.498 61.821 62.300 0.031 0.000 1.008 154 V CB 0.652 32.519 31.823 0.072 0.000 0.990 154 V HN 0.390 nan 8.190 nan 0.000 0.477 155 D N 4.495 124.894 120.400 -0.003 0.000 2.389 155 D HA 0.003 4.646 4.640 0.005 0.000 0.263 155 D C 1.223 177.481 176.300 -0.071 0.000 1.255 155 D CA 0.124 54.106 54.000 -0.029 0.000 0.914 155 D CB 1.457 42.243 40.800 -0.023 0.000 1.116 155 D HN 0.310 nan 8.370 nan 0.000 0.502 156 V N 5.737 125.579 119.914 -0.120 0.000 2.363 156 V HA -0.344 3.779 4.120 0.005 0.000 0.254 156 V C 2.469 178.255 176.094 -0.513 0.000 1.074 156 V CA 1.990 64.126 62.300 -0.275 0.000 1.069 156 V CB -0.651 30.991 31.823 -0.302 0.000 0.659 156 V HN 0.569 nan 8.190 nan 0.000 0.455 157 R N -0.015 120.279 120.500 -0.343 0.000 2.103 157 R HA -0.156 4.187 4.340 0.005 0.000 0.242 157 R C 2.331 178.587 176.300 -0.074 0.000 1.142 157 R CA 1.738 57.723 56.100 -0.192 0.000 0.960 157 R CB -0.676 29.607 30.300 -0.028 0.000 0.858 157 R HN 0.426 nan 8.270 nan 0.000 0.439 158 L N 0.762 121.952 121.223 -0.055 0.000 2.051 158 L HA -0.266 4.077 4.340 0.005 0.000 0.214 158 L C 2.308 179.194 176.870 0.026 0.000 1.076 158 L CA 1.632 56.471 54.840 -0.001 0.000 0.758 158 L CB -0.401 41.660 42.059 0.003 0.000 0.890 158 L HN 0.290 nan 8.230 nan 0.000 0.433 159 E N -1.505 118.697 120.200 0.003 0.000 2.072 159 E HA -0.184 4.169 4.350 0.005 0.000 0.190 159 E C 2.177 178.878 176.600 0.169 0.000 0.982 159 E CA 0.728 57.177 56.400 0.082 0.000 0.803 159 E CB -0.008 29.752 29.700 0.100 0.000 0.755 159 E HN 0.492 nan 8.360 nan 0.000 0.453 160 H N 0.205 119.313 119.070 0.064 0.000 2.290 160 H HA -0.120 4.440 4.556 0.005 0.000 0.298 160 H C 2.317 177.672 175.328 0.045 0.000 1.087 160 H CA 1.252 57.331 56.048 0.050 0.000 1.291 160 H CB -0.782 29.004 29.762 0.039 0.000 1.369 160 H HN 0.009 nan 8.280 nan 0.000 0.492 161 V N 1.156 121.178 119.914 0.180 0.000 2.282 161 V HA -0.300 3.823 4.120 0.005 0.000 0.249 161 V C 2.757 178.904 176.094 0.088 0.000 1.057 161 V CA 1.878 64.242 62.300 0.107 0.000 1.032 161 V CB -1.248 30.620 31.823 0.076 0.000 0.645 161 V HN 0.552 nan 8.190 nan 0.000 0.447 162 A N -0.321 122.553 122.820 0.091 0.000 1.948 162 A HA -0.272 4.051 4.320 0.005 0.000 0.220 162 A C 2.372 180.006 177.584 0.083 0.000 1.177 162 A CA 2.143 54.228 52.037 0.081 0.000 0.636 162 A CB -0.504 18.548 19.000 0.086 0.000 0.815 162 A HN 0.552 nan 8.150 nan 0.000 0.449 163 R N -1.554 119.006 120.500 0.100 0.000 2.093 163 R HA -0.033 4.309 4.340 0.005 0.000 0.224 163 R C 2.280 178.617 176.300 0.061 0.000 1.101 163 R CA 1.444 57.594 56.100 0.084 0.000 0.979 163 R CB -0.601 29.755 30.300 0.094 0.000 0.877 163 R HN 0.483 nan 8.270 nan 0.000 0.441 164 T N 1.644 116.236 114.554 0.063 0.000 2.699 164 T HA -0.100 4.253 4.350 0.005 0.000 0.268 164 T C 1.322 176.046 174.700 0.039 0.000 1.036 164 T CA 1.078 63.205 62.100 0.045 0.000 1.147 164 T CB -0.080 68.818 68.868 0.050 0.000 0.862 164 T HN 0.147 nan 8.240 nan 0.000 0.446 165 L N 1.093 122.343 121.223 0.044 0.000 2.747 165 L HA 0.241 4.584 4.340 0.005 0.000 0.248 165 L C 1.287 178.178 176.870 0.034 0.000 1.191 165 L CA -0.185 54.676 54.840 0.036 0.000 1.003 165 L CB -1.049 41.032 42.059 0.037 0.000 1.235 165 L HN 0.381 nan 8.230 nan 0.000 0.426 166 G N 0.391 109.212 108.800 0.035 0.000 2.370 166 G HA2 -0.247 3.716 3.960 0.005 0.000 0.295 166 G HA3 -0.247 3.716 3.960 0.005 0.000 0.295 166 G C -0.055 174.868 174.900 0.038 0.000 1.045 166 G CA 0.314 45.433 45.100 0.032 0.000 1.199 166 G HN 0.328 nan 8.290 nan 0.000 0.513 167 S N -0.234 115.495 115.700 0.049 0.000 2.647 167 S HA 0.739 5.212 4.470 0.005 0.000 0.300 167 S C 0.534 175.175 174.600 0.068 0.000 1.129 167 S CA 0.166 58.400 58.200 0.058 0.000 1.029 167 S CB 1.145 64.385 63.200 0.068 0.000 1.007 167 S HN 1.705 nan 8.310 nan 0.000 0.484 168 S N 4.692 120.429 115.700 0.063 0.000 2.569 168 S HA 0.206 4.679 4.470 0.005 0.000 0.274 168 S C -1.921 172.738 174.600 0.098 0.000 1.353 168 S CA -0.539 57.701 58.200 0.067 0.000 1.023 168 S CB -0.061 63.170 63.200 0.051 0.000 0.876 168 S HN 0.464 nan 8.310 nan 0.000 0.540 169 P HA -0.131 nan 4.420 nan 0.000 0.216 169 P C 1.679 179.077 177.300 0.164 0.000 1.153 169 P CA 0.591 63.767 63.100 0.126 0.000 0.858 169 P CB -0.062 31.694 31.700 0.094 0.000 0.789 170 L N -0.404 120.906 121.223 0.145 0.000 2.017 170 L HA -0.145 4.198 4.340 0.005 0.000 0.208 170 L C 2.316 179.383 176.870 0.327 0.000 1.073 170 L CA 1.843 56.818 54.840 0.225 0.000 0.745 170 L CB -1.000 41.131 42.059 0.120 0.000 0.894 170 L HN -0.194 nan 8.230 nan 0.000 0.432 171 R N -0.866 119.749 120.500 0.190 0.000 2.088 171 R HA -0.156 4.187 4.340 0.005 0.000 0.232 171 R C 2.123 178.552 176.300 0.215 0.000 1.136 171 R CA 2.007 58.207 56.100 0.166 0.000 0.926 171 R CB -0.981 29.377 30.300 0.097 0.000 0.837 171 R HN 0.335 nan 8.270 nan 0.000 0.429 172 V N 1.279 121.301 119.914 0.181 0.000 2.250 172 V HA -0.339 3.783 4.120 0.005 0.000 0.253 172 V C 2.093 178.284 176.094 0.162 0.000 1.065 172 V CA 2.288 64.684 62.300 0.161 0.000 1.039 172 V CB -0.758 31.167 31.823 0.169 0.000 0.647 172 V HN 0.255 nan 8.190 nan 0.000 0.446 173 F N 0.580 120.552 119.950 0.037 0.000 2.063 173 F HA -0.251 4.279 4.527 0.005 0.000 0.298 173 F C 2.008 177.725 175.800 -0.138 0.000 1.109 173 F CA 2.046 59.962 58.000 -0.140 0.000 1.212 173 F CB -0.543 38.309 39.000 -0.246 0.000 0.973 173 F HN 0.157 nan 8.300 nan 0.000 0.480 174 F N -0.378 119.532 119.950 -0.066 0.000 2.558 174 F HA -0.027 4.503 4.527 0.005 0.000 0.298 174 F C 2.320 178.062 175.800 -0.097 0.000 1.119 174 F CA 1.372 59.297 58.000 -0.125 0.000 1.451 174 F CB -0.959 38.046 39.000 0.009 0.000 1.091 174 F HN -0.026 nan 8.300 nan 0.000 0.563 175 T N -3.484 111.138 114.554 0.113 0.000 3.023 175 T HA 0.157 4.510 4.350 0.005 0.000 0.249 175 T C 1.631 176.341 174.700 0.017 0.000 1.050 175 T CA 0.635 62.772 62.100 0.062 0.000 1.088 175 T CB -0.180 68.734 68.868 0.076 0.000 0.946 175 T HN 0.042 nan 8.240 nan 0.000 0.480 176 V N 0.832 120.749 119.914 0.005 0.000 2.939 176 V HA 0.065 4.188 4.120 0.005 0.000 0.228 176 V C 2.557 178.634 176.094 -0.029 0.000 1.162 176 V CA 0.779 63.082 62.300 0.004 0.000 1.222 176 V CB -0.497 31.351 31.823 0.042 0.000 1.053 176 V HN 0.306 nan 8.190 nan 0.000 0.504 177 S N 0.989 116.665 115.700 -0.039 0.000 2.444 177 S HA -0.238 4.235 4.470 0.005 0.000 0.225 177 S C 1.878 176.394 174.600 -0.141 0.000 1.042 177 S CA 2.076 60.264 58.200 -0.020 0.000 1.132 177 S CB -0.591 62.568 63.200 -0.068 0.000 1.099 177 S HN 0.271 nan 8.310 nan 0.000 0.417 178 L N 3.037 124.016 121.223 -0.407 0.000 1.951 178 L HA -0.121 4.222 4.340 0.005 0.000 0.222 178 L C -0.656 176.068 176.870 -0.243 0.000 1.078 178 L CA 2.192 56.782 54.840 -0.416 0.000 0.778 178 L CB -1.877 39.804 42.059 -0.630 0.000 0.893 178 L HN 0.250 nan 8.230 nan 0.000 0.436 179 P HA -0.221 nan 4.420 nan 0.000 0.217 179 P C 2.070 179.317 177.300 -0.088 0.000 1.148 179 P CA 1.756 64.797 63.100 -0.099 0.000 0.834 179 P CB -0.015 31.650 31.700 -0.058 0.000 0.783 180 L N -0.279 120.891 121.223 -0.088 0.000 2.240 180 L HA -0.025 4.318 4.340 0.005 0.000 0.211 180 L C 2.174 179.005 176.870 -0.066 0.000 1.106 180 L CA 1.574 56.379 54.840 -0.059 0.000 0.793 180 L CB -0.543 41.498 42.059 -0.029 0.000 0.927 180 L HN 0.077 nan 8.230 nan 0.000 0.446 181 S N -2.249 113.365 115.700 -0.143 0.000 2.557 181 S HA 0.071 4.544 4.470 0.005 0.000 0.223 181 S C 1.625 176.135 174.600 -0.150 0.000 0.969 181 S CA -0.322 57.785 58.200 -0.155 0.000 0.927 181 S CB 0.162 63.055 63.200 -0.512 0.000 0.806 181 S HN 0.035 nan 8.310 nan 0.000 0.489 182 V N 2.537 122.367 119.914 -0.139 0.000 2.252 182 V HA -0.218 3.905 4.120 0.005 0.000 0.249 182 V C 2.708 178.743 176.094 -0.098 0.000 1.056 182 V CA 2.132 64.365 62.300 -0.111 0.000 1.022 182 V CB -0.665 31.106 31.823 -0.088 0.000 0.641 182 V HN 0.514 nan 8.190 nan 0.000 0.445 183 R N -1.574 118.846 120.500 -0.134 0.000 2.377 183 R HA -0.126 4.217 4.340 0.005 0.000 0.207 183 R C 1.963 178.100 176.300 -0.273 0.000 1.075 183 R CA 0.765 56.749 56.100 -0.193 0.000 1.035 183 R CB -0.117 30.041 30.300 -0.235 0.000 0.857 183 R HN 0.676 nan 8.270 nan 0.000 0.475 184 H N -1.247 117.751 119.070 -0.120 0.000 2.481 184 H HA 0.083 4.642 4.556 0.005 0.000 0.291 184 H C 1.996 177.251 175.328 -0.121 0.000 1.009 184 H CA 0.623 56.593 56.048 -0.130 0.000 1.282 184 H CB 0.322 29.967 29.762 -0.195 0.000 1.457 184 H HN 0.135 nan 8.280 nan 0.000 0.525 185 I N 0.532 121.098 120.570 -0.006 0.000 2.226 185 I HA -0.225 3.948 4.170 0.005 0.000 0.245 185 I C 2.468 178.678 176.117 0.155 0.000 1.100 185 I CA 0.865 62.198 61.300 0.055 0.000 1.374 185 I CB -0.180 37.840 38.000 0.033 0.000 1.057 185 I HN -0.012 nan 8.210 nan 0.000 0.413 186 V N 1.098 121.045 119.914 0.055 0.000 2.261 186 V HA -0.310 3.813 4.120 0.005 0.000 0.246 186 V C 2.744 178.875 176.094 0.063 0.000 1.047 186 V CA 2.133 64.457 62.300 0.041 0.000 1.015 186 V CB -0.855 30.957 31.823 -0.019 0.000 0.642 186 V HN 0.496 nan 8.190 nan 0.000 0.446 187 A N 0.235 123.077 122.820 0.037 0.000 1.865 187 A HA -0.145 4.178 4.320 0.005 0.000 0.217 187 A C 2.438 180.095 177.584 0.122 0.000 1.191 187 A CA 2.126 54.197 52.037 0.057 0.000 0.623 187 A CB -1.431 17.580 19.000 0.018 0.000 0.826 187 A HN 0.554 nan 8.150 nan 0.000 0.444 188 G N -0.517 108.361 108.800 0.130 0.000 2.469 188 G HA2 -0.081 3.882 3.960 0.005 0.000 0.219 188 G HA3 -0.081 3.882 3.960 0.005 0.000 0.219 188 G C 1.764 176.917 174.900 0.421 0.000 1.150 188 G CA 1.849 47.063 45.100 0.190 0.000 0.763 188 G HN 0.861 nan 8.290 nan 0.000 0.561 189 A N 0.876 123.953 122.820 0.428 0.000 1.845 189 A HA 0.024 4.347 4.320 0.005 0.000 0.215 189 A C 2.420 180.130 177.584 0.211 0.000 1.195 189 A CA 1.402 53.593 52.037 0.257 0.000 0.616 189 A CB -0.477 18.587 19.000 0.107 0.000 0.832 189 A HN 0.356 nan 8.150 nan 0.000 0.443 190 I N -0.481 120.189 120.570 0.165 0.000 2.185 190 I HA -0.376 3.797 4.170 0.005 0.000 0.246 190 I C 2.705 179.033 176.117 0.352 0.000 1.088 190 I CA 1.969 63.394 61.300 0.208 0.000 1.347 190 I CB -0.373 37.717 38.000 0.150 0.000 1.041 190 I HN 0.416 nan 8.210 nan 0.000 0.415 191 M N -0.078 119.680 119.600 0.263 0.000 2.175 191 M HA -0.164 4.319 4.480 0.005 0.000 0.264 191 M C 2.529 178.955 176.300 0.211 0.000 1.063 191 M CA 2.041 57.472 55.300 0.218 0.000 1.119 191 M CB -0.534 32.157 32.600 0.152 0.000 1.377 191 M HN 0.335 nan 8.290 nan 0.000 0.415 192 S N -0.437 115.406 115.700 0.238 0.000 2.428 192 S HA -0.167 4.305 4.470 0.005 0.000 0.230 192 S C 1.626 176.346 174.600 0.199 0.000 1.014 192 S CA 0.434 58.750 58.200 0.193 0.000 0.957 192 S CB -0.634 62.687 63.200 0.201 0.000 0.784 192 S HN 0.680 nan 8.310 nan 0.000 0.499 193 W N 2.344 123.684 121.300 0.066 0.000 2.407 193 W HA 0.230 4.892 4.660 0.004 0.000 0.305 193 W C 2.583 179.155 176.519 0.089 0.000 1.196 193 W CA 1.128 58.500 57.345 0.046 0.000 1.311 193 W CB -0.666 28.807 29.460 0.021 0.000 1.135 193 W HN 0.350 nan 8.180 nan 0.000 0.514 194 A N 0.407 123.408 122.820 0.302 0.000 1.978 194 A HA -0.206 4.117 4.320 0.005 0.000 0.220 194 A C 1.926 179.448 177.584 -0.104 0.000 1.170 194 A CA 2.053 54.124 52.037 0.057 0.000 0.636 194 A CB -0.724 18.252 19.000 -0.041 0.000 0.810 194 A HN 0.286 nan 8.150 nan 0.000 0.448 195 R N -0.088 120.390 120.500 -0.037 0.000 2.057 195 R HA -0.000 4.343 4.340 0.005 0.000 0.229 195 R C 2.240 178.480 176.300 -0.101 0.000 1.136 195 R CA 1.924 57.990 56.100 -0.056 0.000 0.952 195 R CB -1.421 28.877 30.300 -0.003 0.000 0.848 195 R HN 0.347 nan 8.270 nan 0.000 0.430 196 G N 0.879 109.612 108.800 -0.112 0.000 2.459 196 G HA2 -0.263 3.700 3.960 0.005 0.000 0.217 196 G HA3 -0.263 3.700 3.960 0.005 0.000 0.217 196 G C 1.647 176.434 174.900 -0.189 0.000 1.183 196 G CA 1.066 46.085 45.100 -0.135 0.000 0.776 196 G HN 0.351 nan 8.290 nan 0.000 0.552 197 I N 0.972 121.344 120.570 -0.330 0.000 2.145 197 I HA -0.228 3.944 4.170 0.005 0.000 0.244 197 I C 2.787 178.808 176.117 -0.160 0.000 1.075 197 I CA 1.553 62.666 61.300 -0.312 0.000 1.332 197 I CB -0.093 37.587 38.000 -0.534 0.000 1.033 197 I HN 0.128 nan 8.210 nan 0.000 0.410 198 S N -0.489 115.117 115.700 -0.157 0.000 2.522 198 S HA -0.076 4.397 4.470 0.005 0.000 0.227 198 S C 0.682 175.224 174.600 -0.098 0.000 0.986 198 S CA 0.135 58.265 58.200 -0.118 0.000 0.929 198 S CB -0.310 62.816 63.200 -0.124 0.000 0.769 198 S HN 0.325 nan 8.310 nan 0.000 0.529 199 E N 0.416 120.555 120.200 -0.102 0.000 2.392 199 E HA 0.186 4.539 4.350 0.005 0.000 0.264 199 E C 0.118 176.729 176.600 0.017 0.000 1.024 199 E CA -0.009 56.328 56.400 -0.105 0.000 0.903 199 E CB 0.243 29.880 29.700 -0.106 0.000 0.963 199 E HN 0.132 nan 8.360 nan 0.000 0.432 200 F N 3.161 122.998 119.950 -0.188 0.000 2.102 200 F HA 0.392 4.922 4.527 0.005 0.000 0.245 200 F C 1.618 177.361 175.800 -0.093 0.000 1.049 200 F CA 1.102 59.023 58.000 -0.131 0.000 1.227 200 F CB -0.433 38.484 39.000 -0.138 0.000 1.527 200 F HN 0.567 nan 8.300 nan 0.000 0.624 201 G N 1.306 109.914 108.800 -0.319 0.000 2.719 201 G HA2 -0.381 3.582 3.960 0.005 0.000 0.219 201 G HA3 -0.381 3.582 3.960 0.005 0.000 0.219 201 G C 1.779 176.553 174.900 -0.210 0.000 1.234 201 G CA 2.097 47.001 45.100 -0.327 0.000 0.788 201 G HN 0.743 nan 8.290 nan 0.000 0.619 202 A N -0.470 122.298 122.820 -0.086 0.000 1.927 202 A HA -0.036 4.287 4.320 0.005 0.000 0.220 202 A C 2.665 180.188 177.584 -0.100 0.000 1.185 202 A CA 2.586 54.581 52.037 -0.070 0.000 0.639 202 A CB -0.755 18.235 19.000 -0.017 0.000 0.820 202 A HN 0.412 nan 8.150 nan 0.000 0.451 203 V N 0.200 120.048 119.914 -0.110 0.000 2.221 203 V HA -0.251 3.872 4.120 0.005 0.000 0.242 203 V C 2.691 178.727 176.094 -0.096 0.000 1.041 203 V CA 1.934 64.184 62.300 -0.083 0.000 0.995 203 V CB -1.407 30.385 31.823 -0.051 0.000 0.635 203 V HN 0.653 nan 8.190 nan 0.000 0.448 204 V N 0.804 120.613 119.914 -0.176 0.000 2.280 204 V HA -0.285 3.838 4.120 0.005 0.000 0.258 204 V C 2.437 178.515 176.094 -0.026 0.000 1.081 204 V CA 2.742 64.969 62.300 -0.122 0.000 1.070 204 V CB -1.644 29.993 31.823 -0.309 0.000 0.666 204 V HN 0.501 nan 8.190 nan 0.000 0.450 205 V N -0.330 119.532 119.914 -0.087 0.000 3.241 205 V HA -0.022 4.101 4.120 0.005 0.000 0.269 205 V C 1.946 178.027 176.094 -0.021 0.000 1.151 205 V CA 2.082 64.353 62.300 -0.050 0.000 1.158 205 V CB -0.676 31.101 31.823 -0.075 0.000 0.764 205 V HN 0.616 nan 8.190 nan 0.000 0.508 206 I N 0.881 121.444 120.570 -0.011 0.000 2.899 206 I HA 0.515 4.688 4.170 0.005 0.000 0.257 206 I C 1.155 177.303 176.117 0.052 0.000 1.115 206 I CA 0.730 62.039 61.300 0.015 0.000 1.451 206 I CB -0.108 37.895 38.000 0.006 0.000 1.251 206 I HN 0.307 nan 8.210 nan 0.000 0.456 207 A N -0.680 122.173 122.820 0.056 0.000 2.457 207 A HA 0.393 4.716 4.320 0.005 0.000 0.283 207 A C -0.409 177.232 177.584 0.095 0.000 1.166 207 A CA -0.476 51.613 52.037 0.087 0.000 0.740 207 A CB 0.462 19.512 19.000 0.082 0.000 1.181 207 A HN 0.320 nan 8.150 nan 0.000 0.446 208 Y N 2.231 122.532 120.300 0.003 0.000 2.205 208 Y HA -0.056 4.497 4.550 0.005 0.000 0.292 208 Y C 1.704 177.687 175.900 0.138 0.000 1.119 208 Y CA 1.974 60.075 58.100 0.001 0.000 1.117 208 Y CB -0.241 38.130 38.460 -0.147 0.000 1.037 208 Y HN 0.780 nan 8.280 nan 0.000 0.510 209 Y N 1.132 121.564 120.300 0.220 0.000 2.145 209 Y HA -0.101 4.452 4.550 0.005 0.000 0.286 209 Y C -1.067 174.855 175.900 0.036 0.000 1.145 209 Y CA 0.179 58.362 58.100 0.137 0.000 1.148 209 Y CB -1.283 37.277 38.460 0.167 0.000 0.981 209 Y HN 0.127 nan 8.280 nan 0.000 0.507 210 P HA -0.025 nan 4.420 nan 0.000 0.256 210 P C -0.378 176.959 177.300 0.062 0.000 1.688 210 P CA 0.445 63.606 63.100 0.100 0.000 1.162 210 P CB -0.440 31.314 31.700 0.089 0.000 1.870 211 M N 3.537 123.162 119.600 0.041 0.000 2.248 211 M HA 0.062 4.545 4.480 0.005 0.000 0.343 211 M C -0.029 176.256 176.300 -0.025 0.000 1.243 211 M CA 0.843 56.127 55.300 -0.028 0.000 1.025 211 M CB 0.088 32.671 32.600 -0.029 0.000 1.759 211 M HN 0.174 nan 8.290 nan 0.000 0.452 212 I N 3.747 124.294 120.570 -0.039 0.000 2.525 212 I HA 0.301 4.474 4.170 0.005 0.000 0.301 212 I C 1.136 177.234 176.117 -0.031 0.000 0.992 212 I CA -0.655 60.636 61.300 -0.015 0.000 1.162 212 I CB 1.717 39.722 38.000 0.008 0.000 1.332 212 I HN 0.940 nan 8.210 nan 0.000 0.458 213 A N 6.526 129.320 122.820 -0.044 0.000 1.909 213 A HA -0.160 4.163 4.320 0.005 0.000 0.221 213 A C -0.457 177.082 177.584 -0.075 0.000 1.223 213 A CA 2.225 54.216 52.037 -0.077 0.000 0.658 213 A CB -1.984 16.969 19.000 -0.078 0.000 0.831 213 A HN 0.675 nan 8.150 nan 0.000 0.462 214 P HA -0.121 nan 4.420 nan 0.000 0.216 214 P C 1.511 178.713 177.300 -0.163 0.000 1.153 214 P CA 1.990 65.012 63.100 -0.130 0.000 0.858 214 P CB -0.247 31.427 31.700 -0.042 0.000 0.789 215 T N -0.130 114.438 114.554 0.023 0.000 2.668 215 T HA -0.131 4.221 4.350 0.005 0.000 0.262 215 T C 1.731 176.468 174.700 0.063 0.000 1.045 215 T CA 0.963 63.138 62.100 0.125 0.000 1.152 215 T CB -1.154 67.709 68.868 -0.009 0.000 0.864 215 T HN 0.023 nan 8.240 nan 0.000 0.419 216 L N 0.962 122.181 121.223 -0.007 0.000 2.089 216 L HA -0.131 4.212 4.340 0.005 0.000 0.213 216 L C 2.121 178.988 176.870 -0.005 0.000 1.079 216 L CA 1.627 56.461 54.840 -0.011 0.000 0.758 216 L CB -0.491 41.532 42.059 -0.060 0.000 0.891 216 L HN 0.303 nan 8.230 nan 0.000 0.433 217 I N -2.175 118.378 120.570 -0.029 0.000 2.233 217 I HA -0.275 3.898 4.170 0.005 0.000 0.243 217 I C 2.355 178.507 176.117 0.057 0.000 1.093 217 I CA 1.243 62.529 61.300 -0.025 0.000 1.380 217 I CB -0.671 37.277 38.000 -0.087 0.000 1.067 217 I HN 0.301 nan 8.210 nan 0.000 0.413 218 Y N 2.017 122.253 120.300 -0.107 0.000 2.128 218 Y HA -0.302 4.251 4.550 0.005 0.000 0.284 218 Y C 2.591 178.574 175.900 0.138 0.000 1.154 218 Y CA 1.982 60.073 58.100 -0.015 0.000 1.149 218 Y CB -0.490 37.908 38.460 -0.103 0.000 0.976 218 Y HN 0.205 nan 8.280 nan 0.000 0.505 219 E N -0.212 120.044 120.200 0.092 0.000 2.023 219 E HA -0.262 4.091 4.350 0.005 0.000 0.196 219 E C 2.392 178.984 176.600 -0.014 0.000 1.003 219 E CA 1.642 58.063 56.400 0.035 0.000 0.809 219 E CB -0.177 29.604 29.700 0.135 0.000 0.755 219 E HN 0.430 nan 8.360 nan 0.000 0.449 220 R N -0.651 119.860 120.500 0.019 0.000 2.127 220 R HA -0.189 4.154 4.340 0.005 0.000 0.238 220 R C 2.431 178.743 176.300 0.020 0.000 1.134 220 R CA 1.428 57.533 56.100 0.008 0.000 0.975 220 R CB -0.533 29.773 30.300 0.009 0.000 0.865 220 R HN 0.378 nan 8.270 nan 0.000 0.447 221 Y N 1.660 121.906 120.300 -0.089 0.000 2.145 221 Y HA -0.191 4.362 4.550 0.005 0.000 0.286 221 Y C 1.879 177.706 175.900 -0.122 0.000 1.145 221 Y CA 1.462 59.510 58.100 -0.087 0.000 1.148 221 Y CB -0.323 38.102 38.460 -0.059 0.000 0.981 221 Y HN -0.069 nan 8.280 nan 0.000 0.507 222 L N -1.248 119.782 121.223 -0.321 0.000 2.072 222 L HA -0.156 4.186 4.340 0.005 0.000 0.205 222 L C 2.501 179.220 176.870 -0.252 0.000 1.079 222 L CA 1.309 55.908 54.840 -0.401 0.000 0.752 222 L CB -0.737 41.092 42.059 -0.384 0.000 0.906 222 L HN 0.093 nan 8.230 nan 0.000 0.436 223 S N -0.186 115.419 115.700 -0.158 0.000 2.355 223 S HA -0.149 4.324 4.470 0.005 0.000 0.222 223 S C 1.538 176.082 174.600 -0.092 0.000 1.031 223 S CA 1.381 59.523 58.200 -0.098 0.000 0.993 223 S CB -0.085 63.085 63.200 -0.049 0.000 0.859 223 S HN 0.474 nan 8.310 nan 0.000 0.453 224 E N -0.164 119.983 120.200 -0.088 0.000 2.562 224 E HA 0.414 4.767 4.350 0.005 0.000 0.214 224 E C 0.659 177.212 176.600 -0.078 0.000 0.979 224 E CA 0.095 56.455 56.400 -0.067 0.000 1.002 224 E CB 1.032 30.710 29.700 -0.036 0.000 1.048 224 E HN 0.422 nan 8.360 nan 0.000 0.488 225 G N 1.268 109.985 108.800 -0.139 0.000 2.631 225 G HA2 -0.243 3.720 3.960 0.005 0.000 0.504 225 G HA3 -0.243 3.720 3.960 0.005 0.000 0.504 225 G C 0.130 175.029 174.900 -0.002 0.000 1.306 225 G CA -0.300 44.711 45.100 -0.148 0.000 0.897 225 G HN 0.076 nan 8.290 nan 0.000 0.520 226 L N 0.654 121.927 121.223 0.084 0.000 1.961 226 L HA 0.066 4.409 4.340 0.005 0.000 0.210 226 L C 2.896 179.831 176.870 0.108 0.000 1.072 226 L CA 3.366 58.335 54.840 0.216 0.000 0.749 226 L CB -1.137 41.035 42.059 0.189 0.000 0.889 226 L HN 0.963 nan 8.230 nan 0.000 0.432 227 S N -0.153 115.583 115.700 0.061 0.000 2.488 227 S HA -0.140 4.333 4.470 0.005 0.000 0.246 227 S C 1.769 176.390 174.600 0.035 0.000 0.992 227 S CA 0.964 59.188 58.200 0.041 0.000 0.963 227 S CB -0.628 62.591 63.200 0.032 0.000 0.754 227 S HN 0.682 nan 8.310 nan 0.000 0.519 228 A N -0.169 122.672 122.820 0.035 0.000 2.238 228 A HA 0.643 4.966 4.320 0.005 0.000 0.210 228 A C 1.889 179.486 177.584 0.021 0.000 1.179 228 A CA 0.705 52.754 52.037 0.019 0.000 0.827 228 A CB -0.144 18.859 19.000 0.004 0.000 0.856 228 A HN 0.458 nan 8.150 nan 0.000 0.488 229 A N -0.873 121.975 122.820 0.046 0.000 2.055 229 A HA 0.273 4.596 4.320 0.005 0.000 0.205 229 A C 1.944 179.534 177.584 0.009 0.000 1.235 229 A CA 0.692 52.750 52.037 0.035 0.000 0.822 229 A CB -0.394 18.660 19.000 0.089 0.000 0.903 229 A HN 0.351 nan 8.150 nan 0.000 0.473 230 M N 0.173 119.785 119.600 0.020 0.000 2.113 230 M HA -0.194 4.289 4.480 0.005 0.000 0.255 230 M C -0.529 175.788 176.300 0.029 0.000 1.073 230 M CA 2.464 57.769 55.300 0.009 0.000 1.091 230 M CB -1.737 30.869 32.600 0.010 0.000 1.309 230 M HN 0.164 nan 8.290 nan 0.000 0.407 231 P HA -0.149 nan 4.420 nan 0.000 0.214 231 P C 1.661 178.977 177.300 0.027 0.000 1.169 231 P CA 1.445 64.603 63.100 0.096 0.000 0.908 231 P CB -0.163 31.558 31.700 0.034 0.000 0.791 232 V N -0.243 119.639 119.914 -0.055 0.000 2.392 232 V HA -0.281 3.842 4.120 0.005 0.000 0.249 232 V C 2.398 178.444 176.094 -0.080 0.000 1.059 232 V CA 2.127 64.358 62.300 -0.115 0.000 1.051 232 V CB -1.862 29.885 31.823 -0.126 0.000 0.658 232 V HN 0.120 nan 8.190 nan 0.000 0.455 233 A N 0.527 123.320 122.820 -0.045 0.000 1.841 233 A HA -0.171 4.152 4.320 0.005 0.000 0.216 233 A C 2.516 180.097 177.584 -0.006 0.000 1.199 233 A CA 2.457 54.468 52.037 -0.044 0.000 0.621 233 A CB -1.218 17.752 19.000 -0.050 0.000 0.835 233 A HN 0.602 nan 8.150 nan 0.000 0.445 234 A N -0.229 122.615 122.820 0.040 0.000 1.927 234 A HA -0.204 4.119 4.320 0.005 0.000 0.220 234 A C 2.150 179.835 177.584 0.170 0.000 1.185 234 A CA 1.875 53.968 52.037 0.094 0.000 0.639 234 A CB -0.798 18.273 19.000 0.118 0.000 0.820 234 A HN 0.557 nan 8.150 nan 0.000 0.451 235 I N -0.580 120.090 120.570 0.166 0.000 2.163 235 I HA -0.277 3.896 4.170 0.005 0.000 0.243 235 I C 2.448 178.581 176.117 0.028 0.000 1.085 235 I CA 1.311 62.659 61.300 0.080 0.000 1.347 235 I CB -0.374 37.521 38.000 -0.176 0.000 1.044 235 I HN 0.320 nan 8.210 nan 0.000 0.408 236 L N 0.320 121.526 121.223 -0.028 0.000 2.046 236 L HA -0.226 4.117 4.340 0.005 0.000 0.208 236 L C 2.521 179.427 176.870 0.060 0.000 1.077 236 L CA 1.439 56.274 54.840 -0.009 0.000 0.747 236 L CB -0.429 41.600 42.059 -0.050 0.000 0.896 236 L HN 0.250 nan 8.230 nan 0.000 0.432 237 I N -0.084 120.514 120.570 0.045 0.000 2.058 237 I HA -0.365 3.808 4.170 0.005 0.000 0.235 237 I C 2.510 178.689 176.117 0.103 0.000 1.053 237 I CA 1.559 62.889 61.300 0.051 0.000 1.313 237 I CB -0.445 37.569 38.000 0.022 0.000 1.039 237 I HN 0.193 nan 8.210 nan 0.000 0.396 238 L N 0.328 121.622 121.223 0.119 0.000 2.021 238 L HA -0.298 4.045 4.340 0.005 0.000 0.215 238 L C 2.654 179.641 176.870 0.194 0.000 1.074 238 L CA 1.438 56.370 54.840 0.153 0.000 0.760 238 L CB -0.744 41.428 42.059 0.188 0.000 0.889 238 L HN 0.364 nan 8.230 nan 0.000 0.433 239 L N -0.816 120.530 121.223 0.205 0.000 2.129 239 L HA -0.273 4.070 4.340 0.005 0.000 0.212 239 L C 2.571 179.645 176.870 0.341 0.000 1.087 239 L CA 1.355 56.354 54.840 0.265 0.000 0.757 239 L CB -0.035 42.153 42.059 0.214 0.000 0.896 239 L HN 0.277 nan 8.230 nan 0.000 0.434 240 S N -0.577 115.313 115.700 0.316 0.000 2.371 240 S HA -0.025 4.447 4.470 0.005 0.000 0.221 240 S C 1.808 176.661 174.600 0.423 0.000 1.036 240 S CA 0.521 58.976 58.200 0.425 0.000 0.965 240 S CB -0.099 63.272 63.200 0.284 0.000 0.845 240 S HN 0.321 nan 8.310 nan 0.000 0.475 241 L N 1.512 122.888 121.223 0.255 0.000 2.034 241 L HA -0.276 4.067 4.340 0.005 0.000 0.217 241 L C 2.770 179.775 176.870 0.226 0.000 1.077 241 L CA 1.558 56.523 54.840 0.209 0.000 0.769 241 L CB -0.947 41.192 42.059 0.133 0.000 0.890 241 L HN 0.334 nan 8.230 nan 0.000 0.435 242 A N -0.036 122.909 122.820 0.209 0.000 1.834 242 A HA -0.184 4.139 4.320 0.005 0.000 0.216 242 A C 2.281 179.952 177.584 0.145 0.000 1.203 242 A CA 2.079 54.215 52.037 0.166 0.000 0.621 242 A CB -1.078 18.023 19.000 0.168 0.000 0.841 242 A HN 0.178 nan 8.150 nan 0.000 0.446 243 V N -1.218 118.798 119.914 0.170 0.000 2.370 243 V HA -0.305 3.818 4.120 0.005 0.000 0.252 243 V C 2.316 178.278 176.094 -0.220 0.000 1.068 243 V CA 2.387 64.685 62.300 -0.002 0.000 1.061 243 V CB -0.991 30.859 31.823 0.044 0.000 0.656 243 V HN 0.549 nan 8.190 nan 0.000 0.455 244 F N -1.167 118.852 119.950 0.114 0.000 2.220 244 F HA 0.031 4.561 4.527 0.004 0.000 0.290 244 F C 2.246 178.077 175.800 0.051 0.000 1.080 244 F CA 0.935 58.985 58.000 0.083 0.000 1.318 244 F CB -0.715 38.342 39.000 0.095 0.000 1.063 244 F HN -0.145 nan 8.300 nan 0.000 0.498 245 V N 0.241 120.280 119.914 0.209 0.000 2.469 245 V HA -0.324 3.799 4.120 0.005 0.000 0.251 245 V C 2.513 178.645 176.094 0.063 0.000 1.064 245 V CA 1.728 64.100 62.300 0.121 0.000 1.066 245 V CB -1.225 30.660 31.823 0.104 0.000 0.667 245 V HN 0.355 nan 8.190 nan 0.000 0.461 246 A N -0.169 122.675 122.820 0.040 0.000 1.845 246 A HA -0.195 4.128 4.320 0.005 0.000 0.215 246 A C 2.198 179.761 177.584 -0.034 0.000 1.195 246 A CA 1.953 53.988 52.037 -0.003 0.000 0.616 246 A CB -0.630 18.357 19.000 -0.022 0.000 0.832 246 A HN 0.477 nan 8.150 nan 0.000 0.443 247 L N -1.197 119.980 121.223 -0.077 0.000 2.079 247 L HA -0.226 4.117 4.340 0.005 0.000 0.210 247 L C 2.924 179.775 176.870 -0.033 0.000 1.081 247 L CA 1.543 56.325 54.840 -0.097 0.000 0.752 247 L CB -0.442 41.512 42.059 -0.175 0.000 0.896 247 L HN 0.392 nan 8.230 nan 0.000 0.433 248 R N -0.041 120.467 120.500 0.015 0.000 2.075 248 R HA -0.080 4.262 4.340 0.005 0.000 0.232 248 R C 2.172 178.476 176.300 0.006 0.000 1.126 248 R CA 1.189 57.305 56.100 0.025 0.000 0.963 248 R CB -0.195 30.138 30.300 0.055 0.000 0.858 248 R HN 0.351 nan 8.270 nan 0.000 0.435 249 I N 0.784 121.357 120.570 0.006 0.000 3.001 249 I HA -0.155 4.018 4.170 0.005 0.000 0.268 249 I C 1.069 177.177 176.117 -0.014 0.000 1.267 249 I CA 0.990 62.290 61.300 -0.001 0.000 1.472 249 I CB 0.138 38.141 38.000 0.005 0.000 1.089 249 I HN 0.137 nan 8.210 nan 0.000 0.468 250 I N -0.402 120.153 120.570 -0.025 0.000 3.856 250 I HA 0.072 4.245 4.170 0.005 0.000 0.333 250 I C 0.732 176.826 176.117 -0.039 0.000 1.525 250 I CA 0.107 61.386 61.300 -0.035 0.000 1.173 250 I CB 0.440 38.409 38.000 -0.051 0.000 1.175 250 I HN -0.072 nan 8.210 nan 0.000 0.424 251 V N -0.462 119.434 119.914 -0.031 0.000 3.487 251 V HA 0.320 4.443 4.120 0.005 0.000 0.263 251 V C 0.689 176.764 176.094 -0.033 0.000 1.722 251 V CA 0.139 62.417 62.300 -0.036 0.000 1.066 251 V CB 0.920 32.720 31.823 -0.038 0.000 0.905 251 V HN 0.412 nan 8.190 nan 0.000 0.387 252 G N 0.000 108.787 108.800 -0.022 0.000 5.446 252 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 252 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 252 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925