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 2wm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLNTAIATR VNGTPPPEVP IADIELGSLD FWALDDDVRD GAFATLRREA DATA SEQUENCE PISFWPTIEL XXXVAGNGHW ALTKYDDVFY ASRHPDIFSS YPNITINDQT DATA SEQUENCE PELAEYFGSM IVLDDPRHQR LRSIVSRAFT PKVVARIEAA VRDRAHRLVS DATA SEQUENCE SMIANNPDRQ ADLVSELAGP LPLQIICDMM GIPKADHQRI FHWTNVILGF DATA SEQUENCE GDPDLATDFD EFMQVSADIG AYATALAEDR RVNHHDDLTS SLVEAEVDGE DATA SEQUENCE RLSSREIASF FILLVVAGNE TTRNAITHGV LALSRYPEQR DRWWSDFDGL DATA SEQUENCE APTAVEEIVR WASPVVYMRR TLTQDIELRG TKMAAGDKVS LWYCSANRDE DATA SEQUENCE SKFADPWTFD LARNPNPHLG FGGGGAHFCL GANLARREIR VAFDELRRQM DATA SEQUENCE PDVVATEEPA RLLSQFIHGI KTLPVTWS 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 G N 1.962 110.749 108.800 -0.021 0.000 3.229 2 G HA2 0.285 4.199 3.960 -0.077 0.000 0.214 2 G HA3 0.285 4.199 3.960 -0.077 0.000 0.214 2 G C 0.985 175.869 174.900 -0.026 0.000 1.256 2 G CA 0.125 45.211 45.100 -0.023 0.000 1.042 2 G HN 0.310 nan 8.290 nan 0.000 0.497 3 L N -0.042 121.163 121.223 -0.030 0.000 2.610 3 L HA 0.061 4.355 4.340 -0.077 0.000 0.232 3 L C 2.176 179.016 176.870 -0.050 0.000 1.149 3 L CA 0.677 55.498 54.840 -0.033 0.000 0.872 3 L CB -0.199 41.841 42.059 -0.031 0.000 0.992 3 L HN 0.540 nan 8.230 nan 0.000 0.447 4 N N -2.370 116.297 118.700 -0.055 0.000 2.236 4 N HA -0.010 4.684 4.740 -0.077 0.000 0.196 4 N C 0.623 176.101 175.510 -0.054 0.000 1.114 4 N CA -0.148 52.858 53.050 -0.073 0.000 0.859 4 N CB 0.495 38.932 38.487 -0.083 0.000 0.982 4 N HN -0.014 nan 8.380 nan 0.000 0.493 5 T N 0.099 114.631 114.554 -0.036 0.000 2.841 5 T HA 0.594 4.898 4.350 -0.077 0.000 0.283 5 T C -0.371 174.319 174.700 -0.017 0.000 1.000 5 T CA -0.680 61.405 62.100 -0.025 0.000 0.977 5 T CB 1.390 70.244 68.868 -0.023 0.000 0.979 5 T HN 0.264 nan 8.240 nan 0.000 0.446 6 A N 5.019 127.833 122.820 -0.011 0.000 2.498 6 A HA 0.487 4.760 4.320 -0.077 0.000 0.239 6 A C 0.958 178.532 177.584 -0.016 0.000 1.068 6 A CA -0.459 51.574 52.037 -0.007 0.000 0.766 6 A CB -0.530 18.468 19.000 -0.003 0.000 1.003 6 A HN 1.056 nan 8.150 nan 0.000 0.497 7 I N -0.046 120.511 120.570 -0.021 0.000 3.161 7 I HA 0.396 4.520 4.170 -0.077 0.000 0.284 7 I C 0.763 176.857 176.117 -0.039 0.000 1.252 7 I CA -0.316 60.965 61.300 -0.031 0.000 1.374 7 I CB 0.281 38.257 38.000 -0.039 0.000 1.359 7 I HN 0.745 nan 8.210 nan 0.000 0.606 8 A N 3.621 126.416 122.820 -0.041 0.000 2.511 8 A HA 0.364 4.637 4.320 -0.077 0.000 0.242 8 A C 0.689 178.230 177.584 -0.072 0.000 1.069 8 A CA 0.183 52.194 52.037 -0.043 0.000 0.763 8 A CB -0.387 18.593 19.000 -0.033 0.000 1.001 8 A HN 0.907 nan 8.150 nan 0.000 0.498 9 T N 1.123 115.636 114.554 -0.068 0.000 2.788 9 T HA 0.559 4.862 4.350 -0.077 0.000 0.287 9 T C 0.208 174.851 174.700 -0.095 0.000 1.007 9 T CA -0.348 61.687 62.100 -0.109 0.000 1.005 9 T CB 0.555 69.386 68.868 -0.062 0.000 1.012 9 T HN 0.712 nan 8.240 nan 0.000 0.530 10 R N -0.215 120.199 120.500 -0.144 0.000 2.854 10 R HA 0.598 4.891 4.340 -0.077 0.000 0.271 10 R C -1.053 175.358 176.300 0.184 0.000 0.996 10 R CA -1.081 55.026 56.100 0.012 0.000 0.961 10 R CB 2.097 32.420 30.300 0.038 0.000 1.182 10 R HN 0.474 nan 8.270 nan 0.000 0.479 11 V N 2.855 122.888 119.914 0.198 0.000 2.427 11 V HA 0.014 4.088 4.120 -0.077 0.000 0.268 11 V C 0.407 176.673 176.094 0.286 0.000 1.046 11 V CA -0.438 61.983 62.300 0.203 0.000 0.970 11 V CB 0.497 32.391 31.823 0.118 0.000 1.001 11 V HN 0.564 nan 8.190 nan 0.000 0.476 12 N N 3.617 122.472 118.700 0.259 0.000 2.454 12 N HA 0.207 4.900 4.740 -0.077 0.000 0.254 12 N C 1.179 176.723 175.510 0.057 0.000 1.228 12 N CA 1.546 54.604 53.050 0.013 0.000 0.900 12 N CB 1.183 39.563 38.487 -0.178 0.000 1.089 12 N HN 1.008 nan 8.380 nan 0.000 0.449 13 G N 1.227 110.083 108.800 0.095 0.000 2.175 13 G HA2 -0.244 3.670 3.960 -0.077 0.000 0.244 13 G HA3 -0.244 3.670 3.960 -0.077 0.000 0.244 13 G C 0.070 175.101 174.900 0.219 0.000 0.982 13 G CA 0.448 45.655 45.100 0.178 0.000 0.641 13 G HN 0.674 nan 8.290 nan 0.000 0.527 14 T N 3.950 118.615 114.554 0.183 0.000 2.779 14 T HA 0.495 4.799 4.350 -0.077 0.000 0.296 14 T C -1.634 173.041 174.700 -0.041 0.000 0.938 14 T CA -0.280 61.870 62.100 0.083 0.000 1.119 14 T CB 1.762 70.678 68.868 0.080 0.000 0.891 14 T HN 0.253 nan 8.240 nan 0.000 0.526 15 P HA 0.318 nan 4.420 nan 0.000 0.274 15 P C -2.530 174.390 177.300 -0.634 0.000 1.246 15 P CA -1.784 60.833 63.100 -0.806 0.000 0.795 15 P CB -0.452 30.886 31.700 -0.604 0.000 1.006 16 P HA 0.265 nan 4.420 nan 0.000 0.272 16 P C -2.413 174.701 177.300 -0.309 0.000 1.230 16 P CA -1.206 61.601 63.100 -0.489 0.000 0.788 16 P CB -1.187 30.203 31.700 -0.517 0.000 0.949 17 P HA 0.044 nan 4.420 nan 0.000 0.268 17 P C -0.030 177.198 177.300 -0.120 0.000 1.208 17 P CA 0.247 63.268 63.100 -0.131 0.000 0.777 17 P CB 0.259 31.900 31.700 -0.097 0.000 0.875 18 E N 0.767 120.915 120.200 -0.086 0.000 2.376 18 E HA 0.105 4.409 4.350 -0.077 0.000 0.266 18 E C -0.533 176.033 176.600 -0.056 0.000 1.009 18 E CA 0.188 56.551 56.400 -0.062 0.000 0.902 18 E CB 0.484 30.159 29.700 -0.041 0.000 0.972 18 E HN 0.089 nan 8.360 nan 0.000 0.439 19 V N 6.199 126.083 119.914 -0.049 0.000 2.378 19 V HA 0.204 4.278 4.120 -0.077 0.000 0.288 19 V C -2.189 173.884 176.094 -0.035 0.000 1.016 19 V CA -2.060 60.212 62.300 -0.046 0.000 0.840 19 V CB 1.629 33.419 31.823 -0.053 0.000 0.994 19 V HN 0.491 nan 8.190 nan 0.000 0.431 20 P HA 0.147 nan 4.420 nan 0.000 0.265 20 P C 1.125 178.408 177.300 -0.028 0.000 1.193 20 P CA 0.171 63.256 63.100 -0.024 0.000 0.765 20 P CB 0.821 32.508 31.700 -0.023 0.000 0.823 21 I N 3.126 123.682 120.570 -0.022 0.000 2.248 21 I HA -0.334 3.790 4.170 -0.077 0.000 0.248 21 I C 1.841 177.945 176.117 -0.021 0.000 1.107 21 I CA 1.795 63.083 61.300 -0.020 0.000 1.373 21 I CB -0.210 37.788 38.000 -0.004 0.000 1.055 21 I HN 0.395 nan 8.210 nan 0.000 0.418 22 A N -0.108 122.698 122.820 -0.022 0.000 2.076 22 A HA -0.255 4.019 4.320 -0.077 0.000 0.220 22 A C 1.710 179.278 177.584 -0.026 0.000 1.160 22 A CA 2.100 54.123 52.037 -0.024 0.000 0.653 22 A CB -0.635 18.351 19.000 -0.023 0.000 0.801 22 A HN 0.500 nan 8.150 nan 0.000 0.455 23 D N -0.506 119.876 120.400 -0.030 0.000 2.363 23 D HA 0.101 4.694 4.640 -0.077 0.000 0.220 23 D C 0.322 176.593 176.300 -0.048 0.000 0.994 23 D CA 0.371 54.358 54.000 -0.023 0.000 0.890 23 D CB -0.085 40.706 40.800 -0.015 0.000 0.906 23 D HN 0.485 nan 8.370 nan 0.000 0.530 24 I N 1.405 121.898 120.570 -0.128 0.000 2.312 24 I HA 0.140 4.264 4.170 -0.077 0.000 0.291 24 I C 0.123 175.954 176.117 -0.477 0.000 1.031 24 I CA -0.001 61.042 61.300 -0.428 0.000 1.293 24 I CB 0.741 38.489 38.000 -0.420 0.000 1.403 24 I HN -0.290 nan 8.210 nan 0.000 0.484 25 E N 6.835 126.493 120.200 -0.903 0.000 2.873 25 E HA 0.226 4.529 4.350 -0.077 0.000 0.232 25 E C 0.581 176.671 176.600 -0.849 0.000 1.123 25 E CA -0.183 55.931 56.400 -0.476 0.000 0.809 25 E CB 1.186 30.797 29.700 -0.150 0.000 1.366 25 E HN 0.650 nan 8.360 nan 0.000 0.400 26 L N 0.388 120.908 121.223 -1.171 0.000 2.265 26 L HA -0.054 4.240 4.340 -0.077 0.000 0.215 26 L C 1.939 178.862 176.870 0.089 0.000 1.117 26 L CA 1.244 55.592 54.840 -0.819 0.000 0.782 26 L CB -0.127 41.139 42.059 -1.320 0.000 0.914 26 L HN 0.495 nan 8.230 nan 0.000 0.441 27 G N -1.289 107.577 108.800 0.109 0.000 3.088 27 G HA2 -0.032 3.881 3.960 -0.077 0.000 0.212 27 G HA3 -0.032 3.881 3.960 -0.077 0.000 0.212 27 G C 0.488 175.499 174.900 0.185 0.000 1.173 27 G CA 0.046 45.268 45.100 0.205 0.000 0.779 27 G HN 0.206 nan 8.290 nan 0.000 0.540 28 S N -0.028 115.785 115.700 0.188 0.000 2.449 28 S HA 0.351 4.775 4.470 -0.077 0.000 0.310 28 S C 1.053 175.847 174.600 0.323 0.000 1.096 28 S CA -0.781 57.530 58.200 0.184 0.000 1.095 28 S CB 1.354 64.619 63.200 0.107 0.000 1.007 28 S HN 0.003 nan 8.310 nan 0.000 0.474 29 L N 4.443 125.826 121.223 0.267 0.000 2.127 29 L HA -0.004 4.290 4.340 -0.077 0.000 0.211 29 L C 1.594 178.616 176.870 0.254 0.000 1.089 29 L CA 2.028 57.052 54.840 0.306 0.000 0.757 29 L CB -0.614 41.543 42.059 0.162 0.000 0.899 29 L HN 0.695 nan 8.230 nan 0.000 0.434 30 D N -1.324 119.168 120.400 0.154 0.000 2.218 30 D HA -0.240 4.354 4.640 -0.077 0.000 0.204 30 D C 1.989 178.312 176.300 0.037 0.000 0.976 30 D CA 1.114 55.163 54.000 0.082 0.000 0.853 30 D CB -0.224 40.608 40.800 0.053 0.000 0.939 30 D HN 0.411 nan 8.370 nan 0.000 0.481 31 F N -0.165 119.705 119.950 -0.133 0.000 2.134 31 F HA -0.145 4.336 4.527 -0.078 0.000 0.299 31 F C 1.624 177.155 175.800 -0.449 0.000 1.097 31 F CA 1.203 58.985 58.000 -0.362 0.000 1.264 31 F CB -0.412 38.236 39.000 -0.586 0.000 1.001 31 F HN -0.063 nan 8.300 nan 0.000 0.479 32 W N 0.095 121.393 121.300 -0.003 0.000 2.595 32 W HA 0.097 4.714 4.660 -0.071 0.000 0.257 32 W C 2.371 178.834 176.519 -0.094 0.000 1.267 32 W CA 0.973 58.289 57.345 -0.047 0.000 1.300 32 W CB -0.784 28.742 29.460 0.110 0.000 1.120 32 W HN 0.080 nan 8.180 nan 0.000 0.618 33 A N -0.020 122.821 122.820 0.034 0.000 2.167 33 A HA 0.111 4.384 4.320 -0.077 0.000 0.214 33 A C 0.964 178.489 177.584 -0.097 0.000 1.151 33 A CA 0.250 52.286 52.037 -0.002 0.000 0.735 33 A CB -0.655 18.353 19.000 0.013 0.000 0.802 33 A HN 0.103 nan 8.150 nan 0.000 0.467 34 L N 1.027 122.099 121.223 -0.251 0.000 2.473 34 L HA 0.184 4.477 4.340 -0.077 0.000 0.268 34 L C 0.505 177.248 176.870 -0.212 0.000 1.215 34 L CA -0.573 54.102 54.840 -0.275 0.000 0.823 34 L CB 0.203 41.994 42.059 -0.447 0.000 1.099 34 L HN 0.492 nan 8.230 nan 0.000 0.483 35 D N -0.966 119.345 120.400 -0.149 0.000 2.398 35 D HA 0.001 4.595 4.640 -0.077 0.000 0.247 35 D C 0.306 176.556 176.300 -0.084 0.000 1.227 35 D CA -0.474 53.478 54.000 -0.080 0.000 0.980 35 D CB 0.552 41.321 40.800 -0.051 0.000 1.106 35 D HN 0.366 nan 8.370 nan 0.000 0.493 36 D N -0.922 119.475 120.400 -0.005 0.000 2.219 36 D HA -0.108 4.486 4.640 -0.077 0.000 0.205 36 D C 1.113 177.394 176.300 -0.031 0.000 0.970 36 D CA 0.751 54.763 54.000 0.020 0.000 0.851 36 D CB -0.107 40.755 40.800 0.103 0.000 0.943 36 D HN 0.385 nan 8.370 nan 0.000 0.488 37 D N -0.013 120.358 120.400 -0.049 0.000 2.117 37 D HA -0.090 4.503 4.640 -0.077 0.000 0.198 37 D C 2.269 178.503 176.300 -0.110 0.000 0.982 37 D CA 0.491 54.443 54.000 -0.079 0.000 0.828 37 D CB -0.053 40.702 40.800 -0.074 0.000 0.967 37 D HN 0.111 nan 8.370 nan 0.000 0.464 38 V N 1.207 121.043 119.914 -0.130 0.000 2.358 38 V HA -0.200 3.873 4.120 -0.077 0.000 0.246 38 V C 2.599 178.581 176.094 -0.186 0.000 1.047 38 V CA 1.416 63.617 62.300 -0.164 0.000 1.035 38 V CB -0.467 31.230 31.823 -0.209 0.000 0.658 38 V HN 0.114 nan 8.190 nan 0.000 0.452 39 R N 0.101 120.462 120.500 -0.231 0.000 2.073 39 R HA -0.194 4.100 4.340 -0.077 0.000 0.234 39 R C 2.074 178.425 176.300 0.086 0.000 1.134 39 R CA 2.110 58.107 56.100 -0.172 0.000 0.952 39 R CB -0.370 29.835 30.300 -0.158 0.000 0.850 39 R HN 0.488 nan 8.270 nan 0.000 0.433 40 D N -0.682 119.766 120.400 0.080 0.000 2.144 40 D HA -0.097 4.497 4.640 -0.077 0.000 0.199 40 D C 1.696 178.092 176.300 0.160 0.000 0.984 40 D CA 1.520 55.638 54.000 0.197 0.000 0.834 40 D CB -0.485 40.410 40.800 0.158 0.000 0.955 40 D HN 0.506 nan 8.370 nan 0.000 0.465 41 G N 0.591 109.381 108.800 -0.017 0.000 2.422 41 G HA2 -0.121 3.793 3.960 -0.077 0.000 0.218 41 G HA3 -0.121 3.793 3.960 -0.077 0.000 0.218 41 G C 1.689 176.585 174.900 -0.006 0.000 1.140 41 G CA 1.037 46.106 45.100 -0.052 0.000 0.775 41 G HN 0.385 nan 8.290 nan 0.000 0.545 42 A N 0.697 123.496 122.820 -0.036 0.000 1.858 42 A HA 0.130 4.404 4.320 -0.077 0.000 0.216 42 A C 2.125 179.588 177.584 -0.201 0.000 1.190 42 A CA 1.321 53.273 52.037 -0.142 0.000 0.617 42 A CB -0.598 18.313 19.000 -0.149 0.000 0.827 42 A HN 0.269 nan 8.150 nan 0.000 0.443 43 F N 0.302 120.249 119.950 -0.004 0.000 2.216 43 F HA -0.064 4.416 4.527 -0.079 0.000 0.300 43 F C 2.749 178.602 175.800 0.089 0.000 1.085 43 F CA 0.835 58.840 58.000 0.008 0.000 1.326 43 F CB -0.455 38.563 39.000 0.030 0.000 1.027 43 F HN 0.260 nan 8.300 nan 0.000 0.497 44 A N -0.506 122.492 122.820 0.298 0.000 1.902 44 A HA -0.190 4.083 4.320 -0.077 0.000 0.217 44 A C 2.272 179.955 177.584 0.164 0.000 1.181 44 A CA 2.313 54.515 52.037 0.276 0.000 0.623 44 A CB -1.275 17.911 19.000 0.309 0.000 0.818 44 A HN 0.331 nan 8.150 nan 0.000 0.443 45 T N 0.454 115.059 114.554 0.086 0.000 2.708 45 T HA -0.074 4.230 4.350 -0.077 0.000 0.266 45 T C 1.816 176.550 174.700 0.056 0.000 1.037 45 T CA 1.444 63.572 62.100 0.046 0.000 1.146 45 T CB -0.382 68.484 68.868 -0.003 0.000 0.865 45 T HN 0.382 nan 8.240 nan 0.000 0.435 46 L N 0.417 121.664 121.223 0.039 0.000 2.017 46 L HA -0.111 4.182 4.340 -0.077 0.000 0.208 46 L C 2.912 179.864 176.870 0.138 0.000 1.073 46 L CA 1.460 56.346 54.840 0.078 0.000 0.745 46 L CB -0.544 41.536 42.059 0.034 0.000 0.894 46 L HN 0.175 nan 8.230 nan 0.000 0.432 47 R N -0.359 120.246 120.500 0.176 0.000 2.091 47 R HA -0.209 4.085 4.340 -0.077 0.000 0.238 47 R C 2.454 178.837 176.300 0.139 0.000 1.136 47 R CA 1.612 57.820 56.100 0.179 0.000 0.959 47 R CB -0.358 30.063 30.300 0.202 0.000 0.856 47 R HN 0.324 nan 8.270 nan 0.000 0.437 48 R N 0.769 121.343 120.500 0.123 0.000 2.073 48 R HA -0.096 4.198 4.340 -0.077 0.000 0.229 48 R C 1.347 177.694 176.300 0.078 0.000 1.120 48 R CA 1.501 57.659 56.100 0.097 0.000 0.967 48 R CB 0.228 30.583 30.300 0.092 0.000 0.862 48 R HN 0.262 nan 8.270 nan 0.000 0.436 49 E N -1.746 118.499 120.200 0.074 0.000 2.399 49 E HA 0.175 4.479 4.350 -0.077 0.000 0.205 49 E C -0.456 176.182 176.600 0.063 0.000 0.906 49 E CA 0.314 56.748 56.400 0.057 0.000 0.998 49 E CB 1.426 31.152 29.700 0.043 0.000 1.002 49 E HN 0.248 nan 8.360 nan 0.000 0.501 50 A N 1.786 124.658 122.820 0.087 0.000 3.307 50 A HA 0.243 4.516 4.320 -0.077 0.000 0.289 50 A C -2.317 175.357 177.584 0.151 0.000 1.138 50 A CA -0.803 51.296 52.037 0.103 0.000 0.860 50 A CB 0.399 19.452 19.000 0.088 0.000 1.318 50 A HN -0.089 nan 8.150 nan 0.000 0.551 51 P HA 0.086 nan 4.420 nan 0.000 0.229 51 P C 0.215 177.655 177.300 0.234 0.000 1.160 51 P CA 0.849 64.059 63.100 0.183 0.000 0.777 51 P CB 0.354 32.144 31.700 0.151 0.000 0.814 52 I N 0.095 120.803 120.570 0.230 0.000 2.447 52 I HA 0.250 4.374 4.170 -0.077 0.000 0.287 52 I C -0.223 176.129 176.117 0.392 0.000 1.023 52 I CA -0.513 60.975 61.300 0.314 0.000 1.083 52 I CB 2.072 40.196 38.000 0.206 0.000 1.245 52 I HN -0.115 nan 8.210 nan 0.000 0.434 53 S N 4.971 120.980 115.700 0.514 0.000 2.570 53 S HA 0.627 5.051 4.470 -0.077 0.000 0.270 53 S C -1.189 173.501 174.600 0.149 0.000 1.149 53 S CA -0.798 57.595 58.200 0.321 0.000 0.837 53 S CB 2.324 65.586 63.200 0.104 0.000 1.124 53 S HN 0.383 nan 8.310 nan 0.000 0.465 54 F N 1.189 120.780 119.950 -0.599 0.000 2.443 54 F HA 0.809 5.287 4.527 -0.082 0.000 0.335 54 F C -1.532 173.606 175.800 -1.103 0.000 1.104 54 F CA -0.454 56.995 58.000 -0.920 0.000 1.013 54 F CB 1.056 39.249 39.000 -1.346 0.000 1.136 54 F HN 0.736 nan 8.300 nan 0.000 0.470 55 W N 6.308 126.928 121.300 -1.133 0.000 2.936 55 W HA 0.502 5.113 4.660 -0.081 0.000 0.338 55 W C -2.439 173.613 176.519 -0.778 0.000 1.121 55 W CA -1.902 54.971 57.345 -0.786 0.000 1.209 55 W CB 1.082 30.099 29.460 -0.737 0.000 1.420 55 W HN 0.318 nan 8.180 nan 0.000 0.516 56 P HA 0.150 nan 4.420 nan 0.000 0.274 56 P C 0.123 177.462 177.300 0.065 0.000 1.237 56 P CA -0.143 62.922 63.100 -0.059 0.000 0.793 56 P CB 0.617 32.325 31.700 0.012 0.000 0.977 57 T N -1.180 113.413 114.554 0.064 0.000 2.860 57 T HA 0.348 4.652 4.350 -0.077 0.000 0.299 57 T C 0.684 175.425 174.700 0.069 0.000 1.045 57 T CA -0.620 61.527 62.100 0.079 0.000 1.071 57 T CB -0.113 68.768 68.868 0.022 0.000 0.985 57 T HN 0.178 nan 8.240 nan 0.000 0.537 58 I N 1.738 122.342 120.570 0.057 0.000 2.533 58 I HA 0.407 4.531 4.170 -0.077 0.000 0.284 58 I C 1.137 177.266 176.117 0.020 0.000 1.109 58 I CA 0.096 61.431 61.300 0.058 0.000 1.412 58 I CB 0.025 38.056 38.000 0.051 0.000 1.396 58 I HN 0.942 nan 8.210 nan 0.000 0.543 59 E N 6.662 126.877 120.200 0.025 0.000 2.174 59 E HA 0.822 5.125 4.350 -0.077 0.000 0.282 59 E C -0.375 176.225 176.600 -0.000 0.000 0.992 59 E CA 0.030 56.433 56.400 0.005 0.000 0.803 59 E CB 1.497 31.201 29.700 0.006 0.000 1.090 59 E HN 0.841 nan 8.360 nan 0.000 0.396 65 A N 3.457 126.275 122.820 -0.004 0.000 2.548 65 A HA 0.717 4.991 4.320 -0.077 0.000 0.247 65 A C 0.966 178.555 177.584 0.007 0.000 1.067 65 A CA 1.031 53.070 52.037 0.003 0.000 0.757 65 A CB 0.198 19.203 19.000 0.008 0.000 0.996 65 A HN 2.553 nan 8.150 nan 0.000 0.504 66 G N 1.779 110.585 108.800 0.009 0.000 2.828 66 G HA2 0.458 4.371 3.960 -0.077 0.000 0.244 66 G HA3 0.458 4.371 3.960 -0.077 0.000 0.244 66 G C -0.251 174.670 174.900 0.035 0.000 1.365 66 G CA -0.833 44.278 45.100 0.017 0.000 1.041 66 G HN 0.711 nan 8.290 nan 0.000 0.560 67 N N -0.055 118.676 118.700 0.051 0.000 2.479 67 N HA 0.340 5.033 4.740 -0.077 0.000 0.257 67 N C 0.793 176.344 175.510 0.069 0.000 1.232 67 N CA 0.302 53.408 53.050 0.093 0.000 0.920 67 N CB 1.006 39.565 38.487 0.119 0.000 1.105 67 N HN 0.617 nan 8.380 nan 0.000 0.444 68 G N -0.151 108.685 108.800 0.059 0.000 2.553 68 G HA2 0.270 4.184 3.960 -0.077 0.000 0.278 68 G HA3 0.270 4.184 3.960 -0.077 0.000 0.278 68 G C -0.535 174.014 174.900 -0.585 0.000 1.349 68 G CA -0.215 44.642 45.100 -0.405 0.000 1.037 68 G HN 0.809 nan 8.290 nan 0.000 0.508 69 H N -2.756 115.644 119.070 -1.116 0.000 2.930 69 H HA 0.256 4.766 4.556 -0.077 0.000 0.371 69 H C -1.859 173.217 175.328 -0.419 0.000 1.169 69 H CA -1.514 54.243 56.048 -0.484 0.000 1.157 69 H CB 0.562 30.246 29.762 -0.129 0.000 1.789 69 H HN 0.562 nan 8.280 nan 0.000 0.547 70 W N 1.813 123.233 121.300 0.200 0.000 2.335 70 W HA 0.560 5.170 4.660 -0.082 0.000 0.306 70 W C 0.171 176.937 176.519 0.411 0.000 1.216 70 W CA -0.585 56.951 57.345 0.318 0.000 1.237 70 W CB 1.177 30.860 29.460 0.372 0.000 1.243 70 W HN 0.765 nan 8.180 nan 0.000 0.493 71 A N 5.530 128.778 122.820 0.712 0.000 2.309 71 A HA 0.545 4.819 4.320 -0.077 0.000 0.290 71 A C -0.647 177.326 177.584 0.648 0.000 1.206 71 A CA -0.586 51.926 52.037 0.792 0.000 0.850 71 A CB 0.107 19.422 19.000 0.525 0.000 1.118 71 A HN 0.713 nan 8.150 nan 0.000 0.523 72 L N 3.729 125.330 121.223 0.630 0.000 2.255 72 L HA 0.305 4.598 4.340 -0.077 0.000 0.289 72 L C 1.329 178.486 176.870 0.478 0.000 1.046 72 L CA -0.165 54.937 54.840 0.436 0.000 0.816 72 L CB 1.220 43.444 42.059 0.275 0.000 1.197 72 L HN 0.972 nan 8.230 nan 0.000 0.427 73 T N -1.837 112.955 114.554 0.396 0.000 2.990 73 T HA 0.161 4.465 4.350 -0.077 0.000 0.250 73 T C 0.784 175.660 174.700 0.294 0.000 1.041 73 T CA -0.242 62.084 62.100 0.375 0.000 1.010 73 T CB 0.345 69.442 68.868 0.381 0.000 1.003 73 T HN 0.170 nan 8.240 nan 0.000 0.499 74 K N 1.403 121.960 120.400 0.260 0.000 2.205 74 K HA 0.260 4.533 4.320 -0.077 0.000 0.279 74 K C 0.318 177.085 176.600 0.280 0.000 1.027 74 K CA -0.562 55.874 56.287 0.248 0.000 0.932 74 K CB 1.285 33.905 32.500 0.201 0.000 1.032 74 K HN 0.201 nan 8.250 nan 0.000 0.466 75 Y N 2.928 123.330 120.300 0.171 0.000 2.102 75 Y HA -0.362 4.143 4.550 -0.075 0.000 0.280 75 Y C 1.271 177.282 175.900 0.184 0.000 1.178 75 Y CA 2.092 60.304 58.100 0.187 0.000 1.146 75 Y CB 0.263 38.807 38.460 0.140 0.000 0.968 75 Y HN 0.636 nan 8.280 nan 0.000 0.504 76 D N -0.034 120.618 120.400 0.421 0.000 2.178 76 D HA -0.155 4.439 4.640 -0.077 0.000 0.201 76 D C 1.638 178.107 176.300 0.281 0.000 0.980 76 D CA 1.489 55.681 54.000 0.319 0.000 0.842 76 D CB -0.322 40.583 40.800 0.175 0.000 0.948 76 D HN 0.503 nan 8.370 nan 0.000 0.472 77 D N -0.177 120.353 120.400 0.216 0.000 2.137 77 D HA -0.058 4.535 4.640 -0.077 0.000 0.202 77 D C 2.306 178.693 176.300 0.145 0.000 0.970 77 D CA 0.314 54.420 54.000 0.177 0.000 0.837 77 D CB -0.210 40.680 40.800 0.149 0.000 0.981 77 D HN 0.061 nan 8.370 nan 0.000 0.475 78 V N 1.054 121.043 119.914 0.126 0.000 2.343 78 V HA -0.221 3.853 4.120 -0.077 0.000 0.247 78 V C 2.167 178.296 176.094 0.058 0.000 1.051 78 V CA 1.209 63.539 62.300 0.051 0.000 1.036 78 V CB -0.575 31.284 31.823 0.058 0.000 0.654 78 V HN 0.085 nan 8.190 nan 0.000 0.451 79 F N -0.020 119.890 119.950 -0.068 0.000 2.069 79 F HA -0.284 4.198 4.527 -0.075 0.000 0.298 79 F C 2.368 178.207 175.800 0.065 0.000 1.113 79 F CA 2.282 60.264 58.000 -0.031 0.000 1.214 79 F CB -0.441 38.549 39.000 -0.016 0.000 0.978 79 F HN 0.224 nan 8.300 nan 0.000 0.474 80 Y N 0.784 121.256 120.300 0.287 0.000 2.128 80 Y HA -0.200 4.304 4.550 -0.077 0.000 0.284 80 Y C 2.322 178.224 175.900 0.003 0.000 1.154 80 Y CA 1.633 59.858 58.100 0.210 0.000 1.149 80 Y CB -0.963 37.573 38.460 0.127 0.000 0.976 80 Y HN 0.111 nan 8.280 nan 0.000 0.505 81 A N -0.800 121.858 122.820 -0.270 0.000 1.933 81 A HA -0.175 4.098 4.320 -0.077 0.000 0.218 81 A C 2.393 179.715 177.584 -0.438 0.000 1.175 81 A CA 1.974 53.429 52.037 -0.969 0.000 0.628 81 A CB -1.120 17.119 19.000 -1.267 0.000 0.814 81 A HN 0.500 nan 8.150 nan 0.000 0.444 82 S N -0.296 115.249 115.700 -0.258 0.000 2.382 82 S HA -0.104 4.320 4.470 -0.077 0.000 0.228 82 S C 1.825 176.311 174.600 -0.190 0.000 1.027 82 S CA 1.089 59.192 58.200 -0.162 0.000 0.991 82 S CB -0.213 62.893 63.200 -0.157 0.000 0.823 82 S HN 0.498 nan 8.310 nan 0.000 0.469 83 R N 0.790 121.111 120.500 -0.298 0.000 2.310 83 R HA 0.158 4.452 4.340 -0.077 0.000 0.202 83 R C -0.303 175.678 176.300 -0.530 0.000 0.933 83 R CA 0.366 56.236 56.100 -0.383 0.000 1.054 83 R CB -0.493 29.528 30.300 -0.464 0.000 0.985 83 R HN 0.480 nan 8.270 nan 0.000 0.489 84 H N 0.191 119.134 119.070 -0.211 0.000 2.355 84 H HA 0.196 4.705 4.556 -0.079 0.000 0.232 84 H C -1.622 173.769 175.328 0.105 0.000 1.422 84 H CA -1.636 54.362 56.048 -0.082 0.000 1.261 84 H CB 0.954 30.611 29.762 -0.175 0.000 1.595 84 H HN -0.041 nan 8.280 nan 0.000 0.529 85 P HA -0.109 nan 4.420 nan 0.000 0.226 85 P C 0.461 177.837 177.300 0.128 0.000 1.153 85 P CA 0.859 64.043 63.100 0.140 0.000 0.777 85 P CB 0.664 32.411 31.700 0.078 0.000 0.794 86 D N -0.330 120.127 120.400 0.094 0.000 2.264 86 D HA -0.035 4.559 4.640 -0.077 0.000 0.208 86 D C 1.978 178.314 176.300 0.060 0.000 0.966 86 D CA 0.868 54.910 54.000 0.071 0.000 0.864 86 D CB -0.242 40.591 40.800 0.055 0.000 0.933 86 D HN 0.309 nan 8.370 nan 0.000 0.499 87 I N -1.306 119.312 120.570 0.080 0.000 2.810 87 I HA -0.005 4.119 4.170 -0.077 0.000 0.262 87 I C 0.141 176.126 176.117 -0.220 0.000 1.131 87 I CA 0.221 61.470 61.300 -0.085 0.000 1.453 87 I CB 0.335 38.257 38.000 -0.130 0.000 1.161 87 I HN -0.222 nan 8.210 nan 0.000 0.444 88 F N 1.458 121.454 119.950 0.076 0.000 2.291 88 F HA 0.300 4.779 4.527 -0.080 0.000 0.368 88 F C 0.658 176.499 175.800 0.068 0.000 1.085 88 F CA -0.476 57.572 58.000 0.078 0.000 1.165 88 F CB 0.976 40.021 39.000 0.075 0.000 1.429 88 F HN -0.197 nan 8.300 nan 0.000 0.503 89 S N 1.151 116.959 115.700 0.180 0.000 2.562 89 S HA 0.255 4.679 4.470 -0.077 0.000 0.275 89 S C 0.990 175.670 174.600 0.134 0.000 1.281 89 S CA -0.533 57.760 58.200 0.156 0.000 1.045 89 S CB 1.168 64.454 63.200 0.143 0.000 0.962 89 S HN 0.517 nan 8.310 nan 0.000 0.503 90 S N 2.848 118.614 115.700 0.110 0.000 2.575 90 S HA 0.128 4.552 4.470 -0.077 0.000 0.215 90 S C -0.347 174.305 174.600 0.085 0.000 0.966 90 S CA -0.181 58.030 58.200 0.018 0.000 0.911 90 S CB -0.248 62.840 63.200 -0.187 0.000 0.780 90 S HN 0.746 nan 8.310 nan 0.000 0.514 91 Y N 4.152 124.479 120.300 0.044 0.000 2.350 91 Y HA 0.418 4.995 4.550 0.046 0.000 0.340 91 Y C -2.267 173.663 175.900 0.049 0.000 1.006 91 Y CA -2.074 56.059 58.100 0.055 0.000 1.166 91 Y CB 1.271 39.773 38.460 0.069 0.000 1.168 91 Y HN -0.012 nan 8.280 nan 0.000 0.502 92 P HA 0.201 nan 4.420 nan 0.000 0.280 92 P C -1.108 176.064 177.300 -0.213 0.000 1.431 92 P CA 0.128 62.885 63.100 -0.572 0.000 1.058 92 P CB 0.563 31.765 31.700 -0.829 0.000 1.521 93 N N 1.294 119.906 118.700 -0.146 0.000 2.342 93 N HA 0.255 4.949 4.740 -0.077 0.000 0.293 93 N C 0.393 175.853 175.510 -0.084 0.000 1.026 93 N CA -0.358 52.631 53.050 -0.101 0.000 0.857 93 N CB 2.092 40.525 38.487 -0.090 0.000 1.256 93 N HN -0.063 nan 8.380 nan 0.000 0.484 94 I N -1.889 118.615 120.570 -0.109 0.000 4.147 94 I HA 0.206 4.329 4.170 -0.077 0.000 0.329 94 I C 0.617 176.601 176.117 -0.221 0.000 1.424 94 I CA -0.327 60.900 61.300 -0.121 0.000 1.127 94 I CB -0.179 37.759 38.000 -0.104 0.000 1.128 94 I HN 0.248 nan 8.210 nan 0.000 0.417 95 T N -2.518 111.872 114.554 -0.275 0.000 2.952 95 T HA 0.619 4.923 4.350 -0.077 0.000 0.286 95 T C 1.056 175.666 174.700 -0.151 0.000 1.024 95 T CA -0.554 61.330 62.100 -0.360 0.000 1.029 95 T CB 1.831 70.375 68.868 -0.539 0.000 1.094 95 T HN 0.076 nan 8.240 nan 0.000 0.515 96 I N 0.402 120.892 120.570 -0.133 0.000 2.315 96 I HA -0.071 4.052 4.170 -0.077 0.000 0.248 96 I C 1.133 177.157 176.117 -0.155 0.000 1.117 96 I CA 0.778 61.928 61.300 -0.250 0.000 1.404 96 I CB -0.191 37.494 38.000 -0.523 0.000 1.071 96 I HN 0.605 nan 8.210 nan 0.000 0.419 97 N N 2.062 120.674 118.700 -0.145 0.000 2.488 97 N HA 0.075 4.769 4.740 -0.077 0.000 0.274 97 N C -0.746 174.717 175.510 -0.079 0.000 1.111 97 N CA -0.142 52.851 53.050 -0.095 0.000 0.974 97 N CB 0.902 39.335 38.487 -0.090 0.000 1.089 97 N HN 0.026 nan 8.380 nan 0.000 0.465 98 D N 1.424 121.795 120.400 -0.050 0.000 2.345 98 D HA 0.107 4.700 4.640 -0.077 0.000 0.247 98 D C 0.304 176.585 176.300 -0.033 0.000 1.108 98 D CA 0.254 54.228 54.000 -0.043 0.000 0.894 98 D CB 0.946 41.731 40.800 -0.025 0.000 1.203 98 D HN 0.353 nan 8.370 nan 0.000 0.430 99 Q N 0.401 120.179 119.800 -0.036 0.000 2.297 99 Q HA 0.435 4.728 4.340 -0.077 0.000 0.269 99 Q C -0.646 175.348 176.000 -0.010 0.000 1.051 99 Q CA -0.792 55.004 55.803 -0.011 0.000 0.869 99 Q CB 1.098 29.833 28.738 -0.005 0.000 1.346 99 Q HN 0.502 nan 8.270 nan 0.000 0.457 100 T N -0.284 114.281 114.554 0.018 0.000 2.900 100 T HA 0.241 4.544 4.350 -0.077 0.000 0.307 100 T C -1.872 172.832 174.700 0.007 0.000 1.065 100 T CA -0.969 61.141 62.100 0.016 0.000 1.105 100 T CB 0.439 69.331 68.868 0.039 0.000 0.979 100 T HN 0.509 nan 8.240 nan 0.000 0.544 101 P HA -0.095 nan 4.420 nan 0.000 0.217 101 P C 1.628 178.964 177.300 0.060 0.000 1.150 101 P CA 1.170 64.248 63.100 -0.037 0.000 0.832 101 P CB -0.003 31.687 31.700 -0.017 0.000 0.787 102 E N -0.067 120.181 120.200 0.081 0.000 2.106 102 E HA -0.134 4.169 4.350 -0.077 0.000 0.192 102 E C 1.876 178.563 176.600 0.144 0.000 0.984 102 E CA 1.012 57.474 56.400 0.104 0.000 0.806 102 E CB -1.163 28.579 29.700 0.070 0.000 0.750 102 E HN 0.223 nan 8.360 nan 0.000 0.458 103 L N 0.722 122.039 121.223 0.157 0.000 2.131 103 L HA -0.014 4.280 4.340 -0.077 0.000 0.206 103 L C 2.770 179.855 176.870 0.359 0.000 1.087 103 L CA 0.797 55.808 54.840 0.284 0.000 0.767 103 L CB -0.408 41.805 42.059 0.256 0.000 0.917 103 L HN 0.249 nan 8.230 nan 0.000 0.441 104 A N 0.056 122.998 122.820 0.202 0.000 1.877 104 A HA -0.212 4.061 4.320 -0.077 0.000 0.216 104 A C 2.152 179.853 177.584 0.195 0.000 1.186 104 A CA 1.556 53.690 52.037 0.163 0.000 0.620 104 A CB -0.400 18.620 19.000 0.032 0.000 0.822 104 A HN 0.413 nan 8.150 nan 0.000 0.443 105 E N -1.754 118.553 120.200 0.178 0.000 2.106 105 E HA -0.199 4.105 4.350 -0.077 0.000 0.192 105 E C 1.856 178.555 176.600 0.165 0.000 0.984 105 E CA 1.332 57.838 56.400 0.177 0.000 0.806 105 E CB -0.286 29.522 29.700 0.180 0.000 0.750 105 E HN 0.787 nan 8.360 nan 0.000 0.458 106 Y N 0.138 120.467 120.300 0.047 0.000 2.181 106 Y HA -0.216 4.283 4.550 -0.086 0.000 0.288 106 Y C 1.653 177.438 175.900 -0.192 0.000 1.146 106 Y CA 1.538 59.571 58.100 -0.111 0.000 1.164 106 Y CB -0.160 38.158 38.460 -0.237 0.000 0.982 106 Y HN -0.065 nan 8.280 nan 0.000 0.515 107 F N -1.363 118.614 119.950 0.046 0.000 2.569 107 F HA 0.202 4.674 4.527 -0.090 0.000 0.295 107 F C 2.368 178.146 175.800 -0.037 0.000 1.115 107 F CA 0.963 58.935 58.000 -0.046 0.000 1.450 107 F CB -0.249 38.791 39.000 0.067 0.000 1.107 107 F HN 0.057 nan 8.300 nan 0.000 0.563 108 G N -1.804 107.106 108.800 0.184 0.000 2.939 108 G HA2 0.175 4.089 3.960 -0.077 0.000 0.216 108 G HA3 0.175 4.089 3.960 -0.077 0.000 0.216 108 G C 0.796 175.778 174.900 0.138 0.000 1.125 108 G CA 0.773 45.960 45.100 0.145 0.000 0.766 108 G HN 0.237 nan 8.290 nan 0.000 0.541 109 S N 0.471 116.244 115.700 0.123 0.000 3.938 109 S HA -0.409 4.015 4.470 -0.077 0.000 0.624 109 S C 2.122 176.845 174.600 0.206 0.000 2.186 109 S CA 2.626 60.922 58.200 0.160 0.000 4.144 109 S CB -1.491 61.839 63.200 0.216 0.000 0.230 109 S HN 0.953 nan 8.310 nan 0.000 0.755 110 M N 0.568 120.315 119.600 0.246 0.000 2.460 110 M HA 0.174 4.608 4.480 -0.077 0.000 0.263 110 M C 2.114 178.674 176.300 0.434 0.000 1.071 110 M CA 2.045 57.526 55.300 0.303 0.000 1.096 110 M CB -0.451 32.288 32.600 0.232 0.000 1.408 110 M HN 0.570 nan 8.290 nan 0.000 0.463 111 I N 1.882 122.636 120.570 0.307 0.000 2.830 111 I HA -0.122 4.002 4.170 -0.077 0.000 0.263 111 I C 1.507 177.671 176.117 0.077 0.000 1.230 111 I CA 0.715 62.141 61.300 0.209 0.000 1.480 111 I CB 0.341 38.416 38.000 0.125 0.000 1.095 111 I HN 0.390 nan 8.210 nan 0.000 0.455 112 V N -1.542 118.467 119.914 0.157 0.000 3.342 112 V HA 0.352 4.426 4.120 -0.077 0.000 0.322 112 V C 0.297 176.550 176.094 0.266 0.000 1.370 112 V CA -0.313 62.061 62.300 0.123 0.000 1.170 112 V CB -0.643 31.233 31.823 0.090 0.000 1.101 112 V HN 0.008 nan 8.190 nan 0.000 0.442 113 L N 0.617 122.048 121.223 0.347 0.000 2.334 113 L HA 0.687 4.981 4.340 -0.077 0.000 0.273 113 L C -0.412 176.673 176.870 0.358 0.000 1.013 113 L CA -0.621 54.450 54.840 0.386 0.000 0.816 113 L CB 1.763 44.024 42.059 0.337 0.000 1.278 113 L HN 0.130 nan 8.230 nan 0.000 0.431 114 D N 0.212 120.760 120.400 0.248 0.000 2.387 114 D HA 0.217 4.811 4.640 -0.077 0.000 0.255 114 D C -0.712 175.670 176.300 0.136 0.000 1.081 114 D CA -0.405 53.696 54.000 0.167 0.000 0.994 114 D CB 1.050 41.917 40.800 0.113 0.000 1.127 114 D HN 0.324 nan 8.370 nan 0.000 0.513 115 D N 0.546 121.003 120.400 0.095 0.000 2.399 115 D HA 0.103 4.696 4.640 -0.077 0.000 0.241 115 D C -1.069 175.250 176.300 0.031 0.000 1.133 115 D CA -0.874 53.176 54.000 0.083 0.000 0.890 115 D CB 0.641 41.478 40.800 0.062 0.000 1.201 115 D HN 0.167 nan 8.370 nan 0.000 0.432 116 P HA 0.128 nan 4.420 nan 0.000 0.245 116 P C 0.962 178.273 177.300 0.019 0.000 1.203 116 P CA 0.191 63.301 63.100 0.016 0.000 0.792 116 P CB 0.739 32.437 31.700 -0.004 0.000 0.997 117 R N -0.434 120.080 120.500 0.024 0.000 2.096 117 R HA -0.141 4.153 4.340 -0.077 0.000 0.235 117 R C 2.644 178.973 176.300 0.048 0.000 1.127 117 R CA 1.208 57.323 56.100 0.025 0.000 0.968 117 R CB -0.928 29.386 30.300 0.024 0.000 0.861 117 R HN 0.406 nan 8.270 nan 0.000 0.440 118 H N 0.726 119.804 119.070 0.013 0.000 2.321 118 H HA -0.163 4.346 4.556 -0.079 0.000 0.300 118 H C 1.973 177.282 175.328 -0.032 0.000 1.087 118 H CA 1.987 58.043 56.048 0.013 0.000 1.319 118 H CB 0.291 30.052 29.762 -0.001 0.000 1.379 118 H HN 0.107 nan 8.280 nan 0.000 0.501 119 Q N 1.267 120.975 119.800 -0.153 0.000 2.119 119 Q HA -0.112 4.182 4.340 -0.077 0.000 0.201 119 Q C 2.677 178.574 176.000 -0.172 0.000 0.972 119 Q CA 1.606 57.289 55.803 -0.200 0.000 0.847 119 Q CB -0.389 28.326 28.738 -0.039 0.000 0.903 119 Q HN 0.454 nan 8.270 nan 0.000 0.433 120 R N -0.555 119.879 120.500 -0.109 0.000 2.080 120 R HA -0.171 4.122 4.340 -0.077 0.000 0.236 120 R C 2.055 178.284 176.300 -0.120 0.000 1.137 120 R CA 1.682 57.728 56.100 -0.090 0.000 0.943 120 R CB -0.581 29.686 30.300 -0.055 0.000 0.846 120 R HN 0.411 nan 8.270 nan 0.000 0.431 121 L N 1.432 122.576 121.223 -0.132 0.000 2.017 121 L HA -0.149 4.144 4.340 -0.077 0.000 0.208 121 L C 2.592 179.341 176.870 -0.201 0.000 1.073 121 L CA 1.960 56.717 54.840 -0.139 0.000 0.745 121 L CB -0.672 41.332 42.059 -0.090 0.000 0.894 121 L HN 0.192 nan 8.230 nan 0.000 0.432 122 R N -1.366 118.961 120.500 -0.288 0.000 2.092 122 R HA -0.114 4.180 4.340 -0.077 0.000 0.231 122 R C 2.227 178.418 176.300 -0.181 0.000 1.119 122 R CA 1.509 57.445 56.100 -0.272 0.000 0.970 122 R CB -0.161 29.882 30.300 -0.429 0.000 0.864 122 R HN 0.398 nan 8.270 nan 0.000 0.440 123 S N 0.409 116.012 115.700 -0.162 0.000 2.383 123 S HA -0.041 4.382 4.470 -0.077 0.000 0.227 123 S C 1.801 176.350 174.600 -0.085 0.000 1.026 123 S CA 1.154 59.293 58.200 -0.102 0.000 0.981 123 S CB -0.072 63.077 63.200 -0.085 0.000 0.818 123 S HN 0.292 nan 8.310 nan 0.000 0.472 124 I N 0.829 121.337 120.570 -0.104 0.000 2.286 124 I HA -0.104 4.020 4.170 -0.077 0.000 0.245 124 I C 2.149 178.198 176.117 -0.113 0.000 1.104 124 I CA 0.682 61.925 61.300 -0.096 0.000 1.397 124 I CB -0.493 37.447 38.000 -0.099 0.000 1.072 124 I HN 0.111 nan 8.210 nan 0.000 0.417 125 V N 0.121 119.932 119.914 -0.172 0.000 2.282 125 V HA -0.347 3.726 4.120 -0.077 0.000 0.249 125 V C 2.648 178.758 176.094 0.027 0.000 1.057 125 V CA 2.371 64.540 62.300 -0.219 0.000 1.032 125 V CB -0.679 30.849 31.823 -0.491 0.000 0.645 125 V HN 0.453 nan 8.190 nan 0.000 0.447 126 S N -0.583 115.140 115.700 0.039 0.000 2.370 126 S HA -0.266 4.157 4.470 -0.077 0.000 0.226 126 S C 2.147 176.848 174.600 0.169 0.000 1.033 126 S CA 1.967 60.249 58.200 0.135 0.000 1.011 126 S CB -0.319 62.889 63.200 0.013 0.000 0.852 126 S HN 0.519 nan 8.310 nan 0.000 0.457 127 R N 0.994 121.527 120.500 0.055 0.000 2.189 127 R HA 0.161 4.455 4.340 -0.077 0.000 0.223 127 R C 1.929 178.240 176.300 0.019 0.000 1.092 127 R CA 1.263 57.381 56.100 0.029 0.000 0.989 127 R CB -0.634 29.657 30.300 -0.014 0.000 0.876 127 R HN 0.390 nan 8.270 nan 0.000 0.457 128 A N -0.645 122.167 122.820 -0.014 0.000 2.168 128 A HA 0.020 4.294 4.320 -0.077 0.000 0.215 128 A C 0.297 177.754 177.584 -0.211 0.000 1.152 128 A CA 0.304 52.253 52.037 -0.146 0.000 0.716 128 A CB -0.326 18.523 19.000 -0.252 0.000 0.794 128 A HN 0.259 nan 8.150 nan 0.000 0.465 129 F N 2.246 122.185 119.950 -0.018 0.000 2.605 129 F HA 0.185 4.665 4.527 -0.079 0.000 0.352 129 F C 1.366 177.167 175.800 0.002 0.000 1.236 129 F CA 0.128 58.132 58.000 0.005 0.000 1.267 129 F CB -0.121 38.887 39.000 0.014 0.000 1.632 129 F HN 0.128 nan 8.300 nan 0.000 0.639 130 T N -0.877 113.713 114.554 0.061 0.000 2.816 130 T HA 0.215 4.518 4.350 -0.077 0.000 0.282 130 T C -1.638 173.099 174.700 0.063 0.000 0.993 130 T CA -1.781 60.346 62.100 0.045 0.000 0.994 130 T CB 1.353 70.221 68.868 -0.000 0.000 1.025 130 T HN 0.073 nan 8.240 nan 0.000 0.529 131 P HA -0.074 nan 4.420 nan 0.000 0.216 131 P C 1.474 178.802 177.300 0.047 0.000 1.153 131 P CA 1.287 64.417 63.100 0.050 0.000 0.858 131 P CB 0.073 31.794 31.700 0.035 0.000 0.789 132 K N -0.740 119.680 120.400 0.033 0.000 2.097 132 K HA -0.056 4.218 4.320 -0.077 0.000 0.205 132 K C 1.951 178.572 176.600 0.036 0.000 1.050 132 K CA 1.067 57.372 56.287 0.031 0.000 0.938 132 K CB -0.705 31.808 32.500 0.022 0.000 0.718 132 K HN 0.017 nan 8.250 nan 0.000 0.442 133 V N 0.925 120.855 119.914 0.027 0.000 2.358 133 V HA -0.195 3.879 4.120 -0.077 0.000 0.246 133 V C 2.236 178.379 176.094 0.081 0.000 1.047 133 V CA 1.314 63.627 62.300 0.022 0.000 1.035 133 V CB -0.144 31.643 31.823 -0.060 0.000 0.658 133 V HN 0.064 nan 8.190 nan 0.000 0.452 134 V N 0.359 120.344 119.914 0.119 0.000 2.343 134 V HA -0.264 3.810 4.120 -0.077 0.000 0.247 134 V C 2.704 178.862 176.094 0.105 0.000 1.051 134 V CA 2.001 64.393 62.300 0.153 0.000 1.036 134 V CB -1.081 30.831 31.823 0.147 0.000 0.654 134 V HN 0.564 nan 8.190 nan 0.000 0.451 135 A N 0.149 123.016 122.820 0.077 0.000 1.908 135 A HA -0.280 3.994 4.320 -0.077 0.000 0.218 135 A C 2.416 180.038 177.584 0.064 0.000 1.181 135 A CA 2.166 54.240 52.037 0.062 0.000 0.627 135 A CB -0.598 18.430 19.000 0.047 0.000 0.818 135 A HN 0.519 nan 8.150 nan 0.000 0.445 136 R N -0.218 120.320 120.500 0.065 0.000 2.081 136 R HA -0.102 4.192 4.340 -0.077 0.000 0.235 136 R C 1.929 178.279 176.300 0.082 0.000 1.131 136 R CA 1.853 57.993 56.100 0.066 0.000 0.960 136 R CB -0.429 29.908 30.300 0.062 0.000 0.856 136 R HN 0.534 nan 8.270 nan 0.000 0.436 137 I N 0.889 121.520 120.570 0.102 0.000 2.179 137 I HA -0.245 3.879 4.170 -0.077 0.000 0.242 137 I C 2.176 178.357 176.117 0.106 0.000 1.088 137 I CA 1.566 62.940 61.300 0.122 0.000 1.357 137 I CB -0.284 37.818 38.000 0.171 0.000 1.051 137 I HN 0.304 nan 8.210 nan 0.000 0.409 138 E N 0.848 121.106 120.200 0.096 0.000 2.110 138 E HA -0.207 4.097 4.350 -0.077 0.000 0.193 138 E C 2.337 178.979 176.600 0.070 0.000 0.988 138 E CA 1.251 57.701 56.400 0.084 0.000 0.804 138 E CB -0.178 29.567 29.700 0.075 0.000 0.745 138 E HN 0.525 nan 8.360 nan 0.000 0.458 139 A N 1.372 124.229 122.820 0.062 0.000 1.930 139 A HA -0.052 4.222 4.320 -0.077 0.000 0.217 139 A C 2.355 179.972 177.584 0.055 0.000 1.175 139 A CA 1.483 53.549 52.037 0.048 0.000 0.627 139 A CB -0.443 18.581 19.000 0.041 0.000 0.815 139 A HN 0.283 nan 8.150 nan 0.000 0.443 140 A N -0.518 122.345 122.820 0.072 0.000 1.930 140 A HA 0.057 4.331 4.320 -0.077 0.000 0.217 140 A C 2.193 179.828 177.584 0.085 0.000 1.175 140 A CA 1.580 53.666 52.037 0.082 0.000 0.627 140 A CB -0.822 18.238 19.000 0.099 0.000 0.815 140 A HN 0.340 nan 8.150 nan 0.000 0.443 141 V N 0.207 120.173 119.914 0.087 0.000 2.287 141 V HA -0.269 3.805 4.120 -0.077 0.000 0.248 141 V C 2.708 178.847 176.094 0.076 0.000 1.053 141 V CA 2.476 64.829 62.300 0.089 0.000 1.027 141 V CB -0.776 31.106 31.823 0.098 0.000 0.646 141 V HN 0.658 nan 8.190 nan 0.000 0.447 142 R N 0.809 121.347 120.500 0.064 0.000 2.075 142 R HA -0.161 4.133 4.340 -0.077 0.000 0.232 142 R C 1.951 178.284 176.300 0.055 0.000 1.126 142 R CA 2.168 58.296 56.100 0.047 0.000 0.963 142 R CB -0.985 29.328 30.300 0.021 0.000 0.858 142 R HN 0.617 nan 8.270 nan 0.000 0.435 143 D N -0.515 119.917 120.400 0.052 0.000 2.097 143 D HA -0.145 4.449 4.640 -0.077 0.000 0.195 143 D C 1.590 177.942 176.300 0.088 0.000 0.989 143 D CA 1.215 55.252 54.000 0.062 0.000 0.827 143 D CB 0.129 40.959 40.800 0.051 0.000 0.966 143 D HN 0.054 nan 8.370 nan 0.000 0.456 144 R N 0.107 120.654 120.500 0.078 0.000 2.093 144 R HA 0.170 4.464 4.340 -0.077 0.000 0.224 144 R C 2.232 178.563 176.300 0.050 0.000 1.101 144 R CA 0.973 57.117 56.100 0.073 0.000 0.979 144 R CB -0.963 29.393 30.300 0.093 0.000 0.877 144 R HN 0.264 nan 8.270 nan 0.000 0.441 145 A N 0.410 123.260 122.820 0.051 0.000 1.902 145 A HA -0.226 4.048 4.320 -0.077 0.000 0.217 145 A C 2.076 179.655 177.584 -0.010 0.000 1.181 145 A CA 1.891 53.936 52.037 0.013 0.000 0.623 145 A CB -0.732 18.279 19.000 0.018 0.000 0.818 145 A HN 0.439 nan 8.150 nan 0.000 0.443 146 H N -0.309 118.724 119.070 -0.061 0.000 2.321 146 H HA -0.062 4.447 4.556 -0.077 0.000 0.300 146 H C 2.262 177.543 175.328 -0.079 0.000 1.087 146 H CA 2.143 58.141 56.048 -0.083 0.000 1.319 146 H CB -0.089 29.631 29.762 -0.069 0.000 1.379 146 H HN 0.434 nan 8.280 nan 0.000 0.501 147 R N -0.309 120.171 120.500 -0.034 0.000 2.081 147 R HA -0.076 4.218 4.340 -0.077 0.000 0.235 147 R C 2.564 178.785 176.300 -0.131 0.000 1.131 147 R CA 1.527 57.576 56.100 -0.086 0.000 0.960 147 R CB -0.272 30.028 30.300 0.001 0.000 0.856 147 R HN 0.331 nan 8.270 nan 0.000 0.436 148 L N 0.071 121.237 121.223 -0.095 0.000 2.093 148 L HA -0.142 4.152 4.340 -0.077 0.000 0.208 148 L C 2.305 179.077 176.870 -0.164 0.000 1.085 148 L CA 0.824 55.606 54.840 -0.097 0.000 0.755 148 L CB -0.263 41.763 42.059 -0.056 0.000 0.904 148 L HN 0.035 nan 8.230 nan 0.000 0.435 149 V N -0.381 119.402 119.914 -0.219 0.000 2.358 149 V HA -0.243 3.830 4.120 -0.077 0.000 0.246 149 V C 2.618 178.510 176.094 -0.336 0.000 1.047 149 V CA 1.937 64.056 62.300 -0.301 0.000 1.035 149 V CB -0.519 31.115 31.823 -0.316 0.000 0.658 149 V HN 0.614 nan 8.190 nan 0.000 0.452 150 S N -0.613 114.874 115.700 -0.355 0.000 2.423 150 S HA -0.163 4.261 4.470 -0.077 0.000 0.231 150 S C 2.023 176.510 174.600 -0.189 0.000 1.014 150 S CA 1.517 59.535 58.200 -0.304 0.000 0.965 150 S CB -0.416 62.569 63.200 -0.358 0.000 0.785 150 S HN 0.479 nan 8.310 nan 0.000 0.495 151 S N 1.635 117.239 115.700 -0.161 0.000 2.383 151 S HA 0.132 4.556 4.470 -0.077 0.000 0.227 151 S C 1.858 176.411 174.600 -0.077 0.000 1.026 151 S CA 1.191 59.333 58.200 -0.096 0.000 0.981 151 S CB -0.447 62.706 63.200 -0.078 0.000 0.818 151 S HN 0.466 nan 8.310 nan 0.000 0.472 152 M N 0.708 120.227 119.600 -0.134 0.000 2.108 152 M HA -0.128 4.306 4.480 -0.077 0.000 0.261 152 M C 1.873 178.165 176.300 -0.013 0.000 1.066 152 M CA 1.602 56.830 55.300 -0.120 0.000 1.107 152 M CB -0.549 31.851 32.600 -0.333 0.000 1.356 152 M HN 0.294 nan 8.290 nan 0.000 0.406 153 I N -0.406 120.096 120.570 -0.113 0.000 2.202 153 I HA -0.240 3.884 4.170 -0.077 0.000 0.242 153 I C 2.616 178.809 176.117 0.128 0.000 1.091 153 I CA 1.239 62.597 61.300 0.096 0.000 1.368 153 I CB -0.534 37.438 38.000 -0.046 0.000 1.058 153 I HN 0.252 nan 8.210 nan 0.000 0.410 154 A N 0.684 123.522 122.820 0.031 0.000 1.969 154 A HA -0.165 4.109 4.320 -0.077 0.000 0.218 154 A C 1.914 179.523 177.584 0.042 0.000 1.169 154 A CA 1.660 53.713 52.037 0.027 0.000 0.635 154 A CB -0.513 18.482 19.000 -0.009 0.000 0.810 154 A HN 0.405 nan 8.150 nan 0.000 0.445 155 N N 0.485 119.216 118.700 0.052 0.000 2.463 155 N HA -0.002 4.691 4.740 -0.077 0.000 0.181 155 N C -0.457 175.096 175.510 0.072 0.000 1.078 155 N CA 0.396 53.475 53.050 0.048 0.000 0.902 155 N CB 0.039 38.548 38.487 0.037 0.000 0.970 155 N HN 0.386 nan 8.380 nan 0.000 0.451 156 N N 0.455 119.229 118.700 0.123 0.000 2.790 156 N HA 0.211 4.904 4.740 -0.077 0.000 0.256 156 N C -2.099 173.449 175.510 0.064 0.000 1.409 156 N CA -0.999 52.120 53.050 0.115 0.000 0.799 156 N CB 2.050 40.669 38.487 0.220 0.000 1.170 156 N HN -0.053 nan 8.380 nan 0.000 0.507 157 P HA -0.156 nan 4.420 nan 0.000 0.217 157 P C 0.918 178.176 177.300 -0.070 0.000 1.148 157 P CA 1.309 64.403 63.100 -0.009 0.000 0.828 157 P CB 0.250 31.943 31.700 -0.012 0.000 0.783 158 D N -1.233 119.108 120.400 -0.098 0.000 2.371 158 D HA -0.112 4.482 4.640 -0.077 0.000 0.221 158 D C 0.421 176.533 176.300 -0.315 0.000 0.986 158 D CA 0.165 54.071 54.000 -0.156 0.000 0.899 158 D CB -0.760 39.968 40.800 -0.120 0.000 0.902 158 D HN 0.059 nan 8.370 nan 0.000 0.530 159 R N -0.635 119.600 120.500 -0.443 0.000 3.641 159 R HA -0.192 4.101 4.340 -0.077 0.000 0.286 159 R C -0.618 174.911 176.300 -1.285 0.000 1.153 159 R CA 0.667 56.065 56.100 -1.170 0.000 0.775 159 R CB -2.178 27.464 30.300 -1.096 0.000 1.215 159 R HN 0.485 nan 8.270 nan 0.000 0.474 160 Q N -0.720 118.717 119.800 -0.606 0.000 2.365 160 Q HA 0.843 5.136 4.340 -0.077 0.000 0.269 160 Q C -0.719 175.285 176.000 0.006 0.000 1.061 160 Q CA -0.332 55.297 55.803 -0.290 0.000 0.816 160 Q CB 2.719 31.364 28.738 -0.156 0.000 1.325 160 Q HN 0.307 nan 8.270 nan 0.000 0.446 161 A N 1.244 124.174 122.820 0.184 0.000 2.599 161 A HA 0.486 4.759 4.320 -0.077 0.000 0.290 161 A C -1.911 175.757 177.584 0.140 0.000 1.101 161 A CA -0.725 51.437 52.037 0.209 0.000 0.674 161 A CB 1.692 20.903 19.000 0.351 0.000 1.277 161 A HN 0.687 nan 8.150 nan 0.000 0.419 162 D N 0.554 121.009 120.400 0.091 0.000 2.313 162 D HA 0.337 4.931 4.640 -0.077 0.000 0.239 162 D C 0.839 177.169 176.300 0.050 0.000 1.142 162 D CA -0.403 53.632 54.000 0.059 0.000 0.847 162 D CB 1.047 41.871 40.800 0.039 0.000 1.082 162 D HN 0.369 nan 8.370 nan 0.000 0.480 163 L N 4.436 125.685 121.223 0.043 0.000 2.079 163 L HA -0.156 4.138 4.340 -0.077 0.000 0.210 163 L C 1.805 178.677 176.870 0.003 0.000 1.081 163 L CA 1.454 56.302 54.840 0.014 0.000 0.752 163 L CB -0.027 42.036 42.059 0.006 0.000 0.896 163 L HN 0.460 nan 8.230 nan 0.000 0.433 164 V N -0.856 119.062 119.914 0.007 0.000 2.270 164 V HA -0.239 3.835 4.120 -0.077 0.000 0.245 164 V C 2.599 178.708 176.094 0.025 0.000 1.043 164 V CA 1.785 64.090 62.300 0.009 0.000 1.014 164 V CB -0.913 30.911 31.823 0.002 0.000 0.645 164 V HN 0.718 nan 8.190 nan 0.000 0.447 165 S N 0.054 115.773 115.700 0.031 0.000 2.428 165 S HA -0.133 4.291 4.470 -0.077 0.000 0.230 165 S C 1.608 176.233 174.600 0.041 0.000 1.014 165 S CA 1.352 59.578 58.200 0.044 0.000 0.957 165 S CB -0.316 62.909 63.200 0.042 0.000 0.784 165 S HN 0.754 nan 8.310 nan 0.000 0.499 166 E N -0.347 119.868 120.200 0.026 0.000 2.460 166 E HA 0.320 4.624 4.350 -0.077 0.000 0.200 166 E C 1.199 177.792 176.600 -0.012 0.000 1.011 166 E CA 0.229 56.634 56.400 0.009 0.000 0.912 166 E CB 0.344 30.050 29.700 0.010 0.000 0.953 166 E HN 0.459 nan 8.360 nan 0.000 0.494 167 L N -0.964 120.252 121.223 -0.011 0.000 2.681 167 L HA 0.374 4.667 4.340 -0.077 0.000 0.163 167 L C 1.762 178.629 176.870 -0.004 0.000 1.188 167 L CA 0.983 55.805 54.840 -0.031 0.000 0.944 167 L CB -0.659 41.348 42.059 -0.086 0.000 1.835 167 L HN -0.100 nan 8.230 nan 0.000 0.510 168 A N 0.201 123.017 122.820 -0.007 0.000 1.933 168 A HA 0.045 4.319 4.320 -0.077 0.000 0.218 168 A C 2.072 179.674 177.584 0.030 0.000 1.175 168 A CA 1.871 53.914 52.037 0.010 0.000 0.628 168 A CB -1.544 17.462 19.000 0.009 0.000 0.814 168 A HN 0.596 nan 8.150 nan 0.000 0.444 169 G N 0.040 108.863 108.800 0.039 0.000 2.434 169 G HA2 -0.099 3.814 3.960 -0.077 0.000 0.214 169 G HA3 -0.099 3.814 3.960 -0.077 0.000 0.214 169 G C -0.247 174.710 174.900 0.094 0.000 1.202 169 G CA 1.208 46.341 45.100 0.055 0.000 0.788 169 G HN 0.531 nan 8.290 nan 0.000 0.539 170 P HA 0.042 nan 4.420 nan 0.000 0.221 170 P C 2.040 179.459 177.300 0.199 0.000 1.155 170 P CA 0.248 63.523 63.100 0.292 0.000 0.812 170 P CB -0.044 31.795 31.700 0.231 0.000 0.801 171 L N 1.165 122.454 121.223 0.110 0.000 1.989 171 L HA -0.061 4.233 4.340 -0.077 0.000 0.211 171 L C -0.909 176.012 176.870 0.084 0.000 1.071 171 L CA 2.859 57.753 54.840 0.090 0.000 0.749 171 L CB -2.251 39.840 42.059 0.055 0.000 0.890 171 L HN 0.002 nan 8.230 nan 0.000 0.431 172 P HA -0.095 nan 4.420 nan 0.000 0.220 172 P C 1.862 179.159 177.300 -0.004 0.000 1.152 172 P CA 0.908 64.026 63.100 0.031 0.000 0.812 172 P CB -0.015 31.692 31.700 0.010 0.000 0.792 173 L N -0.375 120.816 121.223 -0.054 0.000 2.162 173 L HA -0.014 4.280 4.340 -0.077 0.000 0.205 173 L C 2.225 179.084 176.870 -0.018 0.000 1.086 173 L CA 1.765 56.500 54.840 -0.176 0.000 0.778 173 L CB -1.250 40.467 42.059 -0.570 0.000 0.928 173 L HN -0.114 nan 8.230 nan 0.000 0.446 174 Q N -0.619 119.284 119.800 0.172 0.000 2.124 174 Q HA -0.187 4.107 4.340 -0.077 0.000 0.202 174 Q C 2.236 178.335 176.000 0.165 0.000 0.977 174 Q CA 1.926 57.872 55.803 0.237 0.000 0.850 174 Q CB -0.167 28.751 28.738 0.299 0.000 0.901 174 Q HN 0.537 nan 8.270 nan 0.000 0.429 175 I N 0.297 120.941 120.570 0.124 0.000 2.252 175 I HA -0.277 3.847 4.170 -0.077 0.000 0.245 175 I C 2.117 178.303 176.117 0.114 0.000 1.102 175 I CA 1.058 62.428 61.300 0.117 0.000 1.385 175 I CB -0.156 37.907 38.000 0.104 0.000 1.064 175 I HN 0.182 nan 8.210 nan 0.000 0.414 176 I N -0.083 120.537 120.570 0.084 0.000 2.226 176 I HA -0.344 3.780 4.170 -0.077 0.000 0.245 176 I C 2.649 178.860 176.117 0.157 0.000 1.100 176 I CA 1.177 62.540 61.300 0.105 0.000 1.374 176 I CB -0.367 37.653 38.000 0.033 0.000 1.057 176 I HN 0.367 nan 8.210 nan 0.000 0.413 177 C N 0.593 119.964 119.300 0.117 0.000 2.413 177 C HA -0.200 4.214 4.460 -0.077 0.000 0.276 177 C C 2.473 177.562 174.990 0.166 0.000 1.236 177 C CA 0.987 60.078 59.018 0.121 0.000 1.735 177 C CB -1.022 26.667 27.740 -0.086 0.000 2.031 177 C HN 0.528 nan 8.230 nan 0.000 0.474 178 D N 0.021 120.526 120.400 0.174 0.000 2.117 178 D HA -0.147 4.447 4.640 -0.077 0.000 0.197 178 D C 2.004 178.379 176.300 0.125 0.000 0.987 178 D CA 1.122 55.218 54.000 0.160 0.000 0.829 178 D CB -0.546 40.343 40.800 0.149 0.000 0.961 178 D HN 0.527 nan 8.370 nan 0.000 0.460 179 M N -0.252 119.424 119.600 0.126 0.000 2.117 179 M HA -0.147 4.286 4.480 -0.077 0.000 0.262 179 M C 1.595 177.941 176.300 0.076 0.000 1.065 179 M CA 1.249 56.616 55.300 0.110 0.000 1.114 179 M CB 0.097 32.785 32.600 0.147 0.000 1.361 179 M HN -0.121 nan 8.290 nan 0.000 0.408 180 M N -0.356 119.299 119.600 0.090 0.000 2.476 180 M HA 0.142 4.576 4.480 -0.077 0.000 0.262 180 M C 1.449 177.748 176.300 -0.001 0.000 1.079 180 M CA 1.256 56.574 55.300 0.031 0.000 1.104 180 M CB -1.121 31.484 32.600 0.008 0.000 1.409 180 M HN 0.614 nan 8.290 nan 0.000 0.467 181 G N 1.527 110.357 108.800 0.051 0.000 2.130 181 G HA2 -0.204 3.709 3.960 -0.077 0.000 0.216 181 G HA3 -0.204 3.709 3.960 -0.077 0.000 0.216 181 G C 0.078 175.023 174.900 0.075 0.000 0.999 181 G CA -0.332 44.801 45.100 0.055 0.000 0.686 181 G HN 0.446 nan 8.290 nan 0.000 0.515 182 I N 1.839 122.481 120.570 0.120 0.000 2.496 182 I HA 0.233 4.357 4.170 -0.077 0.000 0.285 182 I C -1.341 174.908 176.117 0.220 0.000 1.080 182 I CA -1.930 59.480 61.300 0.184 0.000 1.404 182 I CB 0.888 39.006 38.000 0.197 0.000 1.403 182 I HN -0.065 nan 8.210 nan 0.000 0.539 183 P HA 0.051 nan 4.420 nan 0.000 0.272 183 P C 0.447 177.832 177.300 0.143 0.000 1.223 183 P CA -0.460 62.727 63.100 0.146 0.000 0.784 183 P CB 0.699 32.471 31.700 0.120 0.000 0.923 184 K N 1.868 122.259 120.400 -0.016 0.000 2.074 184 K HA -0.218 4.056 4.320 -0.077 0.000 0.209 184 K C 1.660 178.183 176.600 -0.128 0.000 1.048 184 K CA 1.833 57.967 56.287 -0.256 0.000 0.926 184 K CB -0.622 31.733 32.500 -0.242 0.000 0.713 184 K HN 0.473 nan 8.250 nan 0.000 0.444 185 A N 0.874 123.677 122.820 -0.030 0.000 2.121 185 A HA -0.119 4.155 4.320 -0.077 0.000 0.218 185 A C 1.099 178.692 177.584 0.015 0.000 1.154 185 A CA 1.642 53.670 52.037 -0.016 0.000 0.679 185 A CB -0.145 18.858 19.000 0.004 0.000 0.795 185 A HN 0.370 nan 8.150 nan 0.000 0.458 186 D N -1.506 118.942 120.400 0.080 0.000 2.339 186 D HA 0.041 4.635 4.640 -0.077 0.000 0.217 186 D C 1.320 177.641 176.300 0.036 0.000 1.050 186 D CA 0.193 54.210 54.000 0.028 0.000 0.856 186 D CB -0.432 40.414 40.800 0.077 0.000 0.922 186 D HN 0.638 nan 8.370 nan 0.000 0.518 187 H N 0.534 119.574 119.070 -0.049 0.000 2.387 187 H HA -0.145 4.365 4.556 -0.076 0.000 0.299 187 H C 1.992 177.299 175.328 -0.035 0.000 1.099 187 H CA 1.159 57.212 56.048 0.008 0.000 1.315 187 H CB 0.404 30.107 29.762 -0.099 0.000 1.380 187 H HN 0.245 nan 8.280 nan 0.000 0.513 188 Q N 1.325 121.119 119.800 -0.011 0.000 2.050 188 Q HA -0.152 4.142 4.340 -0.077 0.000 0.202 188 Q C 2.278 178.186 176.000 -0.153 0.000 0.980 188 Q CA 1.175 56.928 55.803 -0.083 0.000 0.840 188 Q CB 0.116 28.788 28.738 -0.110 0.000 0.898 188 Q HN 0.399 nan 8.270 nan 0.000 0.424 189 R N -0.112 120.178 120.500 -0.351 0.000 2.075 189 R HA -0.090 4.204 4.340 -0.077 0.000 0.232 189 R C 2.358 178.067 176.300 -0.985 0.000 1.126 189 R CA 1.244 56.838 56.100 -0.843 0.000 0.963 189 R CB -0.173 29.437 30.300 -1.150 0.000 0.858 189 R HN 0.340 nan 8.270 nan 0.000 0.435 190 I N 0.138 120.389 120.570 -0.531 0.000 2.226 190 I HA -0.245 3.878 4.170 -0.077 0.000 0.245 190 I C 2.101 178.196 176.117 -0.036 0.000 1.100 190 I CA 1.523 62.715 61.300 -0.179 0.000 1.374 190 I CB -0.942 37.033 38.000 -0.041 0.000 1.057 190 I HN 0.083 nan 8.210 nan 0.000 0.413 191 F N 0.417 120.275 119.950 -0.153 0.000 2.134 191 F HA -0.265 4.217 4.527 -0.075 0.000 0.299 191 F C 2.832 178.615 175.800 -0.029 0.000 1.097 191 F CA 1.772 59.730 58.000 -0.069 0.000 1.264 191 F CB -0.500 38.476 39.000 -0.041 0.000 1.001 191 F HN 0.177 nan 8.300 nan 0.000 0.479 192 H N -0.867 118.211 119.070 0.014 0.000 2.321 192 H HA -0.212 4.299 4.556 -0.076 0.000 0.300 192 H C 1.988 177.371 175.328 0.091 0.000 1.087 192 H CA 2.190 58.235 56.048 -0.004 0.000 1.319 192 H CB -0.487 29.204 29.762 -0.119 0.000 1.379 192 H HN 0.127 nan 8.280 nan 0.000 0.501 193 W N 0.664 121.880 121.300 -0.140 0.000 2.355 193 W HA -0.115 4.501 4.660 -0.073 0.000 0.309 193 W C 2.580 178.978 176.519 -0.200 0.000 1.206 193 W CA 1.720 58.937 57.345 -0.215 0.000 1.284 193 W CB -1.282 28.119 29.460 -0.099 0.000 1.145 193 W HN 0.238 nan 8.180 nan 0.000 0.502 194 T N 0.859 115.454 114.554 0.068 0.000 2.708 194 T HA -0.185 4.119 4.350 -0.077 0.000 0.266 194 T C 1.591 176.265 174.700 -0.043 0.000 1.037 194 T CA 1.700 63.769 62.100 -0.052 0.000 1.146 194 T CB -0.408 68.339 68.868 -0.201 0.000 0.865 194 T HN 0.019 nan 8.240 nan 0.000 0.435 195 N N 0.864 119.541 118.700 -0.038 0.000 2.166 195 N HA -0.047 4.646 4.740 -0.077 0.000 0.186 195 N C 1.884 177.410 175.510 0.028 0.000 1.019 195 N CA 0.624 53.677 53.050 0.006 0.000 0.856 195 N CB -0.612 37.905 38.487 0.051 0.000 0.993 195 N HN 0.220 nan 8.380 nan 0.000 0.426 196 V N 1.272 121.169 119.914 -0.028 0.000 2.453 196 V HA -0.098 3.975 4.120 -0.077 0.000 0.247 196 V C 2.209 178.415 176.094 0.188 0.000 1.048 196 V CA 0.928 63.255 62.300 0.045 0.000 1.049 196 V CB -0.294 31.494 31.823 -0.059 0.000 0.672 196 V HN 0.193 nan 8.190 nan 0.000 0.457 197 I N -0.349 120.288 120.570 0.112 0.000 2.142 197 I HA -0.258 3.865 4.170 -0.077 0.000 0.240 197 I C 2.334 178.625 176.117 0.289 0.000 1.078 197 I CA 1.672 63.097 61.300 0.209 0.000 1.343 197 I CB -0.324 37.708 38.000 0.052 0.000 1.046 197 I HN 0.232 nan 8.210 nan 0.000 0.405 198 L N 0.365 121.676 121.223 0.146 0.000 2.127 198 L HA -0.161 4.133 4.340 -0.077 0.000 0.211 198 L C 2.576 179.530 176.870 0.139 0.000 1.089 198 L CA 1.463 56.372 54.840 0.116 0.000 0.757 198 L CB -1.098 40.986 42.059 0.041 0.000 0.899 198 L HN 0.362 nan 8.230 nan 0.000 0.434 199 G N -0.679 108.215 108.800 0.158 0.000 2.471 199 G HA2 -0.307 3.607 3.960 -0.077 0.000 0.219 199 G HA3 -0.307 3.607 3.960 -0.077 0.000 0.219 199 G C 1.424 176.411 174.900 0.145 0.000 1.125 199 G CA 0.072 45.251 45.100 0.132 0.000 0.775 199 G HN 0.315 nan 8.290 nan 0.000 0.548 200 F N 2.439 122.425 119.950 0.059 0.000 2.307 200 F HA 0.040 4.517 4.527 -0.083 0.000 0.301 200 F C 2.294 178.060 175.800 -0.057 0.000 1.076 200 F CA 1.129 59.095 58.000 -0.057 0.000 1.383 200 F CB -0.093 38.766 39.000 -0.235 0.000 1.055 200 F HN 0.086 nan 8.300 nan 0.000 0.526 201 G N -0.950 107.816 108.800 -0.056 0.000 2.920 201 G HA2 -0.088 3.826 3.960 -0.077 0.000 0.208 201 G HA3 -0.088 3.826 3.960 -0.077 0.000 0.208 201 G C -0.315 174.528 174.900 -0.094 0.000 1.159 201 G CA 0.305 45.346 45.100 -0.099 0.000 0.784 201 G HN 0.290 nan 8.290 nan 0.000 0.535 202 D N 0.049 120.401 120.400 -0.079 0.000 2.441 202 D HA 0.282 4.876 4.640 -0.077 0.000 0.231 202 D C -1.479 174.779 176.300 -0.069 0.000 1.073 202 D CA -2.364 51.609 54.000 -0.044 0.000 0.850 202 D CB 2.331 43.131 40.800 0.001 0.000 1.062 202 D HN -0.020 nan 8.370 nan 0.000 0.524 203 P HA 0.017 nan 4.420 nan 0.000 0.233 203 P C 0.261 177.543 177.300 -0.030 0.000 1.167 203 P CA 0.417 63.471 63.100 -0.077 0.000 0.770 203 P CB 0.680 32.343 31.700 -0.062 0.000 0.837 204 D N -0.549 119.846 120.400 -0.009 0.000 2.349 204 D HA 0.050 4.644 4.640 -0.077 0.000 0.215 204 D C 0.528 176.836 176.300 0.015 0.000 1.016 204 D CA 0.251 54.255 54.000 0.007 0.000 0.870 204 D CB 0.235 41.044 40.800 0.014 0.000 0.917 204 D HN 0.182 nan 8.370 nan 0.000 0.524 205 L N 1.264 122.496 121.223 0.015 0.000 2.262 205 L HA 0.466 4.760 4.340 -0.077 0.000 0.288 205 L C -0.324 176.571 176.870 0.042 0.000 1.035 205 L CA -0.966 53.894 54.840 0.035 0.000 0.820 205 L CB 0.983 43.068 42.059 0.043 0.000 1.204 205 L HN -0.169 nan 8.230 nan 0.000 0.424 206 A N 3.649 126.500 122.820 0.052 0.000 2.548 206 A HA 0.400 4.673 4.320 -0.077 0.000 0.247 206 A C 0.199 177.843 177.584 0.101 0.000 1.067 206 A CA 0.361 52.438 52.037 0.067 0.000 0.757 206 A CB -0.446 18.594 19.000 0.067 0.000 0.996 206 A HN 0.756 nan 8.150 nan 0.000 0.504 207 T N 2.985 117.613 114.554 0.123 0.000 2.809 207 T HA 0.320 4.624 4.350 -0.077 0.000 0.296 207 T C -0.569 174.252 174.700 0.201 0.000 1.015 207 T CA -0.259 61.955 62.100 0.189 0.000 0.954 207 T CB 0.845 69.870 68.868 0.261 0.000 0.950 207 T HN 0.756 nan 8.240 nan 0.000 0.450 208 D N 2.046 122.563 120.400 0.194 0.000 2.371 208 D HA 0.104 4.698 4.640 -0.077 0.000 0.256 208 D C 0.888 177.340 176.300 0.254 0.000 1.193 208 D CA -0.361 53.761 54.000 0.202 0.000 0.881 208 D CB 0.335 41.234 40.800 0.166 0.000 1.143 208 D HN 0.368 nan 8.370 nan 0.000 0.473 209 F N 3.513 123.526 119.950 0.105 0.000 2.091 209 F HA -0.242 4.233 4.527 -0.086 0.000 0.299 209 F C 1.621 177.504 175.800 0.138 0.000 1.103 209 F CA 1.806 59.859 58.000 0.088 0.000 1.228 209 F CB -0.013 39.012 39.000 0.041 0.000 0.984 209 F HN 0.441 nan 8.300 nan 0.000 0.477 210 D N 0.006 120.487 120.400 0.134 0.000 2.097 210 D HA -0.205 4.389 4.640 -0.077 0.000 0.195 210 D C 2.214 178.507 176.300 -0.011 0.000 0.989 210 D CA 1.526 55.534 54.000 0.013 0.000 0.827 210 D CB -0.591 40.270 40.800 0.102 0.000 0.966 210 D HN 0.516 nan 8.370 nan 0.000 0.456 211 E N -0.409 119.833 120.200 0.070 0.000 2.058 211 E HA -0.205 4.099 4.350 -0.077 0.000 0.194 211 E C 2.044 178.672 176.600 0.046 0.000 0.997 211 E CA 0.691 57.141 56.400 0.083 0.000 0.801 211 E CB -0.231 29.552 29.700 0.140 0.000 0.746 211 E HN 0.249 nan 8.360 nan 0.000 0.450 212 F N 0.614 120.505 119.950 -0.099 0.000 2.095 212 F HA -0.250 4.227 4.527 -0.083 0.000 0.298 212 F C 2.160 177.829 175.800 -0.219 0.000 1.104 212 F CA 1.443 59.353 58.000 -0.150 0.000 1.232 212 F CB -0.063 38.816 39.000 -0.203 0.000 0.987 212 F HN 0.079 nan 8.300 nan 0.000 0.475 213 M N 0.359 119.845 119.600 -0.190 0.000 2.229 213 M HA -0.190 4.244 4.480 -0.077 0.000 0.264 213 M C 2.232 178.372 176.300 -0.267 0.000 1.063 213 M CA 1.354 56.480 55.300 -0.289 0.000 1.114 213 M CB -1.525 30.836 32.600 -0.398 0.000 1.387 213 M HN 0.403 nan 8.290 nan 0.000 0.420 214 Q N 0.887 120.571 119.800 -0.193 0.000 2.002 214 Q HA -0.145 4.149 4.340 -0.077 0.000 0.204 214 Q C 1.986 177.852 176.000 -0.224 0.000 0.988 214 Q CA 2.698 58.414 55.803 -0.145 0.000 0.843 214 Q CB -0.469 28.244 28.738 -0.042 0.000 0.908 214 Q HN 0.443 nan 8.270 nan 0.000 0.420 215 V N -0.980 118.795 119.914 -0.231 0.000 2.490 215 V HA -0.150 3.924 4.120 -0.077 0.000 0.250 215 V C 2.186 177.967 176.094 -0.523 0.000 1.061 215 V CA 2.188 64.267 62.300 -0.369 0.000 1.064 215 V CB -0.805 30.932 31.823 -0.143 0.000 0.670 215 V HN 0.209 nan 8.190 nan 0.000 0.461 216 S N 0.950 116.378 115.700 -0.453 0.000 2.383 216 S HA 0.073 4.497 4.470 -0.077 0.000 0.227 216 S C 2.280 176.718 174.600 -0.270 0.000 1.026 216 S CA 1.450 59.434 58.200 -0.361 0.000 0.981 216 S CB -0.533 62.467 63.200 -0.334 0.000 0.818 216 S HN 0.936 nan 8.310 nan 0.000 0.472 217 A N 2.145 124.781 122.820 -0.306 0.000 1.877 217 A HA -0.151 4.123 4.320 -0.077 0.000 0.216 217 A C 1.797 179.208 177.584 -0.288 0.000 1.186 217 A CA 1.706 53.590 52.037 -0.254 0.000 0.620 217 A CB -0.672 18.191 19.000 -0.229 0.000 0.822 217 A HN 0.341 nan 8.150 nan 0.000 0.443 218 D N -0.345 119.781 120.400 -0.456 0.000 2.117 218 D HA -0.114 4.480 4.640 -0.077 0.000 0.198 218 D C 1.803 177.569 176.300 -0.890 0.000 0.982 218 D CA 1.135 54.757 54.000 -0.631 0.000 0.828 218 D CB -0.352 39.970 40.800 -0.795 0.000 0.967 218 D HN 0.506 nan 8.370 nan 0.000 0.464 219 I N 0.580 120.517 120.570 -1.055 0.000 2.315 219 I HA -0.137 3.987 4.170 -0.077 0.000 0.248 219 I C 2.122 178.160 176.117 -0.132 0.000 1.117 219 I CA 1.355 62.283 61.300 -0.621 0.000 1.404 219 I CB -0.096 37.746 38.000 -0.262 0.000 1.071 219 I HN -0.024 nan 8.210 nan 0.000 0.419 220 G N 0.103 108.822 108.800 -0.135 0.000 2.418 220 G HA2 -0.258 3.656 3.960 -0.077 0.000 0.217 220 G HA3 -0.258 3.656 3.960 -0.077 0.000 0.217 220 G C 1.729 176.623 174.900 -0.011 0.000 1.158 220 G CA 0.686 45.772 45.100 -0.023 0.000 0.771 220 G HN 0.545 nan 8.290 nan 0.000 0.545 221 A N -0.106 122.681 122.820 -0.055 0.000 1.930 221 A HA -0.004 4.269 4.320 -0.077 0.000 0.217 221 A C 2.179 179.759 177.584 -0.008 0.000 1.175 221 A CA 1.632 53.648 52.037 -0.036 0.000 0.627 221 A CB -0.656 18.314 19.000 -0.049 0.000 0.815 221 A HN 0.479 nan 8.150 nan 0.000 0.443 222 Y N 0.605 120.857 120.300 -0.080 0.000 2.145 222 Y HA -0.121 4.381 4.550 -0.079 0.000 0.286 222 Y C 2.612 178.485 175.900 -0.045 0.000 1.145 222 Y CA 1.602 59.715 58.100 0.021 0.000 1.148 222 Y CB -0.401 38.181 38.460 0.203 0.000 0.981 222 Y HN 0.297 nan 8.280 nan 0.000 0.507 223 A N -0.940 121.916 122.820 0.061 0.000 1.969 223 A HA -0.126 4.147 4.320 -0.077 0.000 0.218 223 A C 2.185 179.679 177.584 -0.150 0.000 1.169 223 A CA 1.974 53.935 52.037 -0.127 0.000 0.635 223 A CB -1.230 17.724 19.000 -0.076 0.000 0.810 223 A HN 0.510 nan 8.150 nan 0.000 0.445 224 T N 0.373 114.874 114.554 -0.090 0.000 2.708 224 T HA -0.048 4.256 4.350 -0.077 0.000 0.266 224 T C 2.217 176.844 174.700 -0.122 0.000 1.037 224 T CA 1.600 63.650 62.100 -0.083 0.000 1.146 224 T CB -0.414 68.426 68.868 -0.047 0.000 0.865 224 T HN 0.585 nan 8.240 nan 0.000 0.435 225 A N 0.870 123.594 122.820 -0.160 0.000 1.972 225 A HA 0.018 4.292 4.320 -0.077 0.000 0.219 225 A C 2.225 179.666 177.584 -0.238 0.000 1.169 225 A CA 1.114 53.042 52.037 -0.183 0.000 0.635 225 A CB -0.715 18.169 19.000 -0.194 0.000 0.810 225 A HN 0.405 nan 8.150 nan 0.000 0.446 226 L N -0.436 120.582 121.223 -0.342 0.000 2.056 226 L HA -0.025 4.269 4.340 -0.077 0.000 0.207 226 L C 2.750 179.486 176.870 -0.224 0.000 1.078 226 L CA 1.977 56.617 54.840 -0.335 0.000 0.749 226 L CB -0.608 41.206 42.059 -0.409 0.000 0.901 226 L HN 0.336 nan 8.230 nan 0.000 0.433 227 A N -0.927 121.784 122.820 -0.182 0.000 1.902 227 A HA -0.187 4.087 4.320 -0.077 0.000 0.217 227 A C 2.149 179.670 177.584 -0.105 0.000 1.181 227 A CA 1.657 53.616 52.037 -0.129 0.000 0.623 227 A CB -0.585 18.357 19.000 -0.096 0.000 0.818 227 A HN 0.492 nan 8.150 nan 0.000 0.443 228 E N -0.065 120.075 120.200 -0.099 0.000 2.118 228 E HA -0.222 4.082 4.350 -0.077 0.000 0.195 228 E C 1.649 178.210 176.600 -0.066 0.000 0.992 228 E CA 1.600 57.958 56.400 -0.071 0.000 0.804 228 E CB -0.435 29.226 29.700 -0.065 0.000 0.741 228 E HN 0.805 nan 8.360 nan 0.000 0.458 229 D N 0.182 120.525 120.400 -0.094 0.000 2.117 229 D HA -0.128 4.466 4.640 -0.077 0.000 0.198 229 D C 1.767 178.031 176.300 -0.060 0.000 0.982 229 D CA 0.910 54.864 54.000 -0.077 0.000 0.828 229 D CB 0.236 40.971 40.800 -0.107 0.000 0.967 229 D HN -0.115 nan 8.370 nan 0.000 0.464 230 R N 0.372 120.812 120.500 -0.101 0.000 2.237 230 R HA 0.042 4.336 4.340 -0.077 0.000 0.219 230 R C 2.234 178.544 176.300 0.016 0.000 1.080 230 R CA 0.413 56.472 56.100 -0.069 0.000 0.995 230 R CB -0.533 29.682 30.300 -0.142 0.000 0.875 230 R HN 0.381 nan 8.270 nan 0.000 0.462 231 R N 0.097 120.596 120.500 -0.002 0.000 2.120 231 R HA -0.045 4.249 4.340 -0.077 0.000 0.234 231 R C 2.086 178.436 176.300 0.084 0.000 1.123 231 R CA 1.173 57.294 56.100 0.034 0.000 0.975 231 R CB -0.133 30.169 30.300 0.002 0.000 0.866 231 R HN 0.014 nan 8.270 nan 0.000 0.446 232 V N 0.821 120.769 119.914 0.056 0.000 2.426 232 V HA -0.057 4.017 4.120 -0.077 0.000 0.242 232 V C 0.500 176.634 176.094 0.066 0.000 1.036 232 V CA 1.048 63.374 62.300 0.044 0.000 1.044 232 V CB -0.150 31.683 31.823 0.016 0.000 0.688 232 V HN 0.262 nan 8.190 nan 0.000 0.462 233 N N 0.167 118.933 118.700 0.110 0.000 2.621 233 N HA 0.264 4.957 4.740 -0.077 0.000 0.237 233 N C -0.582 175.115 175.510 0.313 0.000 0.997 233 N CA -0.140 53.009 53.050 0.166 0.000 0.918 233 N CB 0.321 38.921 38.487 0.187 0.000 1.122 233 N HN 0.584 nan 8.380 nan 0.000 0.510 234 H N 1.826 120.962 119.070 0.109 0.000 3.046 234 H HA 0.035 4.545 4.556 -0.077 0.000 0.303 234 H C -0.137 175.325 175.328 0.224 0.000 1.002 234 H CA 0.356 56.469 56.048 0.108 0.000 1.460 234 H CB 0.669 30.459 29.762 0.047 0.000 1.493 234 H HN 0.450 nan 8.280 nan 0.000 0.559 235 H N 0.933 120.044 119.070 0.070 0.000 2.754 235 H HA 0.038 4.549 4.556 -0.076 0.000 0.352 235 H C 0.295 175.628 175.328 0.010 0.000 1.213 235 H CA -1.462 54.607 56.048 0.035 0.000 1.244 235 H CB 0.884 30.656 29.762 0.016 0.000 1.843 235 H HN 0.696 nan 8.280 nan 0.000 0.587 236 D N 0.232 120.721 120.400 0.148 0.000 3.038 236 D HA 0.030 4.624 4.640 -0.077 0.000 0.243 236 D C -0.683 175.650 176.300 0.055 0.000 1.245 236 D CA -0.465 53.577 54.000 0.070 0.000 0.871 236 D CB -0.881 39.948 40.800 0.048 0.000 1.089 236 D HN 0.525 nan 8.370 nan 0.000 0.464 237 D N -1.448 118.978 120.400 0.044 0.000 2.497 237 D HA 0.161 4.754 4.640 -0.077 0.000 0.243 237 D C 0.961 177.224 176.300 -0.062 0.000 1.039 237 D CA -1.038 52.965 54.000 0.005 0.000 1.052 237 D CB 0.853 41.664 40.800 0.018 0.000 1.344 237 D HN -0.041 nan 8.370 nan 0.000 0.553 238 L N -0.073 121.100 121.223 -0.084 0.000 2.156 238 L HA -0.009 4.285 4.340 -0.077 0.000 0.208 238 L C 1.781 178.570 176.870 -0.134 0.000 1.095 238 L CA 1.883 56.622 54.840 -0.168 0.000 0.770 238 L CB -0.888 41.060 42.059 -0.185 0.000 0.914 238 L HN 0.597 nan 8.230 nan 0.000 0.439 239 T N -1.000 113.494 114.554 -0.100 0.000 2.684 239 T HA -0.159 4.145 4.350 -0.077 0.000 0.267 239 T C 1.954 176.576 174.700 -0.129 0.000 1.036 239 T CA 1.722 63.754 62.100 -0.112 0.000 1.148 239 T CB -0.337 68.443 68.868 -0.146 0.000 0.863 239 T HN 0.415 nan 8.240 nan 0.000 0.436 240 S N 1.872 117.491 115.700 -0.134 0.000 2.368 240 S HA -0.117 4.306 4.470 -0.077 0.000 0.225 240 S C 2.531 177.029 174.600 -0.170 0.000 1.030 240 S CA 1.395 59.509 58.200 -0.144 0.000 0.999 240 S CB -0.457 62.682 63.200 -0.101 0.000 0.844 240 S HN 0.754 nan 8.310 nan 0.000 0.459 241 S N 1.789 117.394 115.700 -0.159 0.000 2.428 241 S HA 0.096 4.520 4.470 -0.077 0.000 0.230 241 S C 1.766 176.266 174.600 -0.167 0.000 1.014 241 S CA 0.524 58.623 58.200 -0.168 0.000 0.957 241 S CB -0.591 62.509 63.200 -0.167 0.000 0.784 241 S HN 0.372 nan 8.310 nan 0.000 0.499 242 L N 1.755 122.880 121.223 -0.163 0.000 2.056 242 L HA -0.032 4.261 4.340 -0.077 0.000 0.207 242 L C 2.845 179.645 176.870 -0.117 0.000 1.078 242 L CA 1.243 55.997 54.840 -0.144 0.000 0.749 242 L CB -0.696 41.297 42.059 -0.110 0.000 0.901 242 L HN 0.433 nan 8.230 nan 0.000 0.433 243 V N -3.094 116.751 119.914 -0.114 0.000 2.626 243 V HA -0.171 3.902 4.120 -0.077 0.000 0.252 243 V C 1.738 177.770 176.094 -0.103 0.000 1.067 243 V CA 1.539 63.781 62.300 -0.097 0.000 1.081 243 V CB -0.537 31.233 31.823 -0.088 0.000 0.686 243 V HN 0.462 nan 8.190 nan 0.000 0.468 244 E N 1.148 121.266 120.200 -0.137 0.000 2.400 244 E HA 0.416 4.719 4.350 -0.077 0.000 0.195 244 E C 1.242 177.784 176.600 -0.097 0.000 1.012 244 E CA 0.404 56.724 56.400 -0.133 0.000 0.875 244 E CB 0.180 29.755 29.700 -0.208 0.000 0.859 244 E HN 0.754 nan 8.360 nan 0.000 0.498 245 A N 1.852 124.614 122.820 -0.098 0.000 2.445 245 A HA 0.198 4.472 4.320 -0.077 0.000 0.242 245 A C -0.053 177.493 177.584 -0.064 0.000 1.075 245 A CA 0.180 52.169 52.037 -0.080 0.000 0.777 245 A CB 0.435 19.380 19.000 -0.092 0.000 1.013 245 A HN 0.121 nan 8.150 nan 0.000 0.493 246 E N 0.927 121.096 120.200 -0.051 0.000 2.304 246 E HA 0.526 4.830 4.350 -0.077 0.000 0.277 246 E C -2.050 174.527 176.600 -0.038 0.000 0.898 246 E CA -0.486 55.888 56.400 -0.043 0.000 0.764 246 E CB 2.020 31.700 29.700 -0.033 0.000 1.216 246 E HN 0.405 nan 8.360 nan 0.000 0.419 247 V N 4.390 124.281 119.914 -0.039 0.000 2.443 247 V HA 0.230 4.303 4.120 -0.077 0.000 0.293 247 V C -0.666 175.410 176.094 -0.030 0.000 1.021 247 V CA -0.671 61.608 62.300 -0.035 0.000 0.848 247 V CB 1.599 33.397 31.823 -0.042 0.000 0.998 247 V HN 0.915 nan 8.190 nan 0.000 0.424 248 D N 4.438 124.823 120.400 -0.024 0.000 2.708 248 D HA -0.198 4.396 4.640 -0.077 0.000 0.236 248 D C 1.366 177.654 176.300 -0.020 0.000 1.146 248 D CA 1.771 55.759 54.000 -0.021 0.000 0.662 248 D CB -1.060 39.728 40.800 -0.021 0.000 1.059 248 D HN 1.404 nan 8.370 nan 0.000 0.428 249 G N -1.055 107.733 108.800 -0.020 0.000 2.234 249 G HA2 -0.345 3.569 3.960 -0.077 0.000 0.260 249 G HA3 -0.345 3.569 3.960 -0.077 0.000 0.260 249 G C 0.118 175.005 174.900 -0.022 0.000 0.987 249 G CA 0.483 45.572 45.100 -0.019 0.000 0.625 249 G HN 0.414 nan 8.290 nan 0.000 0.532 250 E N 0.839 121.023 120.200 -0.026 0.000 2.283 250 E HA 0.600 4.904 4.350 -0.077 0.000 0.278 250 E C 0.734 177.312 176.600 -0.036 0.000 1.027 250 E CA -0.122 56.260 56.400 -0.029 0.000 0.843 250 E CB 1.004 30.685 29.700 -0.033 0.000 1.062 250 E HN 0.555 nan 8.360 nan 0.000 0.401 251 R N 1.563 122.042 120.500 -0.035 0.000 2.837 251 R HA 0.518 4.812 4.340 -0.077 0.000 0.271 251 R C -0.315 175.960 176.300 -0.042 0.000 0.993 251 R CA -0.942 55.133 56.100 -0.042 0.000 0.931 251 R CB 1.419 31.697 30.300 -0.036 0.000 1.206 251 R HN 0.294 nan 8.270 nan 0.000 0.474 252 L N 1.604 122.797 121.223 -0.051 0.000 2.349 252 L HA 0.247 4.541 4.340 -0.077 0.000 0.275 252 L C 0.785 177.635 176.870 -0.033 0.000 1.115 252 L CA -0.341 54.471 54.840 -0.046 0.000 0.820 252 L CB 1.178 43.199 42.059 -0.063 0.000 1.135 252 L HN 0.729 nan 8.230 nan 0.000 0.445 253 S N 1.160 116.847 115.700 -0.021 0.000 2.600 253 S HA 0.130 4.554 4.470 -0.077 0.000 0.265 253 S C 1.063 175.655 174.600 -0.014 0.000 1.325 253 S CA -0.561 57.630 58.200 -0.015 0.000 1.002 253 S CB 1.473 64.671 63.200 -0.005 0.000 0.921 253 S HN 0.600 nan 8.310 nan 0.000 0.554 254 S N 0.639 116.329 115.700 -0.017 0.000 2.399 254 S HA -0.109 4.314 4.470 -0.077 0.000 0.231 254 S C 2.236 176.832 174.600 -0.008 0.000 1.022 254 S CA 0.959 59.146 58.200 -0.022 0.000 0.983 254 S CB -0.477 62.704 63.200 -0.033 0.000 0.803 254 S HN 0.693 nan 8.310 nan 0.000 0.480 255 R N 1.492 121.994 120.500 0.003 0.000 2.081 255 R HA -0.039 4.255 4.340 -0.077 0.000 0.235 255 R C 1.913 178.225 176.300 0.020 0.000 1.131 255 R CA 1.847 57.958 56.100 0.019 0.000 0.960 255 R CB -1.102 29.217 30.300 0.033 0.000 0.856 255 R HN 0.698 nan 8.270 nan 0.000 0.436 256 E N -0.118 120.095 120.200 0.022 0.000 2.077 256 E HA -0.112 4.192 4.350 -0.077 0.000 0.193 256 E C 2.171 178.812 176.600 0.068 0.000 0.989 256 E CA 1.846 58.267 56.400 0.035 0.000 0.800 256 E CB -0.283 29.426 29.700 0.016 0.000 0.746 256 E HN 0.498 nan 8.360 nan 0.000 0.452 257 I N 1.016 121.618 120.570 0.054 0.000 2.315 257 I HA -0.246 3.878 4.170 -0.077 0.000 0.248 257 I C 2.495 178.697 176.117 0.142 0.000 1.117 257 I CA 0.787 62.154 61.300 0.111 0.000 1.404 257 I CB -0.247 37.778 38.000 0.040 0.000 1.071 257 I HN 0.084 nan 8.210 nan 0.000 0.419 258 A N -0.076 122.778 122.820 0.055 0.000 1.902 258 A HA -0.181 4.093 4.320 -0.077 0.000 0.217 258 A C 2.487 180.061 177.584 -0.016 0.000 1.181 258 A CA 2.098 54.156 52.037 0.036 0.000 0.623 258 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 258 A HN 0.350 nan 8.150 nan 0.000 0.443 259 S N -1.304 114.346 115.700 -0.084 0.000 2.402 259 S HA -0.067 4.356 4.470 -0.077 0.000 0.229 259 S C 1.599 176.185 174.600 -0.024 0.000 1.021 259 S CA 1.160 59.241 58.200 -0.198 0.000 0.974 259 S CB -0.455 62.640 63.200 -0.175 0.000 0.800 259 S HN 0.609 nan 8.310 nan 0.000 0.484 260 F N 1.782 121.721 119.950 -0.019 0.000 2.102 260 F HA -0.117 4.362 4.527 -0.081 0.000 0.298 260 F C 1.802 177.645 175.800 0.072 0.000 1.105 260 F CA 1.107 59.127 58.000 0.034 0.000 1.239 260 F CB -0.662 38.372 39.000 0.056 0.000 0.991 260 F HN 0.252 nan 8.300 nan 0.000 0.474 261 F N 0.848 120.685 119.950 -0.189 0.000 2.161 261 F HA -0.187 4.293 4.527 -0.077 0.000 0.300 261 F C 2.059 177.719 175.800 -0.234 0.000 1.089 261 F CA 1.734 59.589 58.000 -0.242 0.000 1.282 261 F CB -0.695 38.258 39.000 -0.079 0.000 1.010 261 F HN 0.020 nan 8.300 nan 0.000 0.485 262 I N -0.480 119.927 120.570 -0.272 0.000 2.315 262 I HA -0.261 3.862 4.170 -0.077 0.000 0.248 262 I C 2.341 178.292 176.117 -0.277 0.000 1.117 262 I CA 0.928 62.018 61.300 -0.350 0.000 1.404 262 I CB -0.553 37.223 38.000 -0.373 0.000 1.071 262 I HN 0.236 nan 8.210 nan 0.000 0.419 263 L N 0.877 121.964 121.223 -0.227 0.000 2.012 263 L HA -0.213 4.081 4.340 -0.077 0.000 0.210 263 L C 2.315 179.029 176.870 -0.261 0.000 1.073 263 L CA 1.924 56.666 54.840 -0.162 0.000 0.748 263 L CB -0.498 41.513 42.059 -0.081 0.000 0.891 263 L HN 0.133 nan 8.230 nan 0.000 0.431 264 L N -0.734 120.220 121.223 -0.449 0.000 2.046 264 L HA -0.173 4.121 4.340 -0.077 0.000 0.208 264 L C 2.507 179.165 176.870 -0.353 0.000 1.077 264 L CA 1.438 56.032 54.840 -0.410 0.000 0.747 264 L CB -0.846 40.926 42.059 -0.478 0.000 0.896 264 L HN 0.428 nan 8.230 nan 0.000 0.432 265 V N -4.066 115.554 119.914 -0.490 0.000 3.078 265 V HA -0.081 3.993 4.120 -0.077 0.000 0.265 265 V C 1.888 177.831 176.094 -0.252 0.000 1.122 265 V CA 0.900 62.942 62.300 -0.429 0.000 1.141 265 V CB -0.256 31.225 31.823 -0.570 0.000 0.735 265 V HN 0.182 nan 8.190 nan 0.000 0.498 266 V N 0.435 120.238 119.914 -0.185 0.000 2.635 266 V HA 0.317 4.390 4.120 -0.077 0.000 0.233 266 V C 2.857 178.897 176.094 -0.091 0.000 1.097 266 V CA 1.351 63.594 62.300 -0.095 0.000 1.134 266 V CB -0.575 31.234 31.823 -0.024 0.000 0.841 266 V HN 0.481 nan 8.190 nan 0.000 0.496 267 A N 0.439 123.208 122.820 -0.086 0.000 2.014 267 A HA 0.073 4.347 4.320 -0.077 0.000 0.218 267 A C 1.984 179.525 177.584 -0.072 0.000 1.163 267 A CA 1.616 53.610 52.037 -0.072 0.000 0.652 267 A CB -0.723 18.253 19.000 -0.039 0.000 0.808 267 A HN 0.594 nan 8.150 nan 0.000 0.449 268 G N -1.287 107.459 108.800 -0.091 0.000 3.371 268 G HA2 0.220 4.134 3.960 -0.077 0.000 0.248 268 G HA3 0.220 4.134 3.960 -0.077 0.000 0.248 268 G C 0.715 175.580 174.900 -0.057 0.000 1.161 268 G CA 0.712 45.776 45.100 -0.061 0.000 0.796 268 G HN 0.505 nan 8.290 nan 0.000 0.539 269 N N 0.093 118.747 118.700 -0.076 0.000 3.233 269 N HA -0.032 4.661 4.740 -0.077 0.000 0.244 269 N C 1.563 177.039 175.510 -0.057 0.000 1.007 269 N CA 0.567 53.568 53.050 -0.082 0.000 1.103 269 N CB -0.196 38.203 38.487 -0.146 0.000 1.573 269 N HN 0.076 nan 8.380 nan 0.000 0.694 270 E N -0.118 120.042 120.200 -0.067 0.000 2.204 270 E HA -0.127 4.176 4.350 -0.077 0.000 0.194 270 E C 1.227 177.805 176.600 -0.037 0.000 0.989 270 E CA 1.842 58.213 56.400 -0.049 0.000 0.824 270 E CB -0.051 29.615 29.700 -0.055 0.000 0.756 270 E HN 0.639 nan 8.360 nan 0.000 0.477 271 T N -1.974 112.550 114.554 -0.050 0.000 2.668 271 T HA -0.138 4.166 4.350 -0.077 0.000 0.262 271 T C 2.035 176.745 174.700 0.017 0.000 1.045 271 T CA 1.732 63.807 62.100 -0.042 0.000 1.152 271 T CB -0.949 67.888 68.868 -0.052 0.000 0.864 271 T HN 0.009 nan 8.240 nan 0.000 0.419 272 T N 1.600 116.179 114.554 0.041 0.000 2.788 272 T HA -0.071 4.233 4.350 -0.077 0.000 0.268 272 T C 2.014 176.767 174.700 0.089 0.000 1.044 272 T CA 1.331 63.484 62.100 0.088 0.000 1.139 272 T CB -0.367 68.557 68.868 0.092 0.000 0.867 272 T HN 0.431 nan 8.240 nan 0.000 0.454 273 R N 1.362 121.894 120.500 0.053 0.000 2.094 273 R HA -0.164 4.130 4.340 -0.077 0.000 0.239 273 R C 2.019 178.362 176.300 0.071 0.000 1.137 273 R CA 2.273 58.402 56.100 0.048 0.000 0.943 273 R CB -0.463 29.848 30.300 0.018 0.000 0.850 273 R HN 0.478 nan 8.270 nan 0.000 0.433 274 N N -0.279 118.465 118.700 0.073 0.000 2.270 274 N HA -0.087 4.607 4.740 -0.077 0.000 0.181 274 N C 1.747 177.392 175.510 0.225 0.000 1.016 274 N CA 0.899 54.026 53.050 0.129 0.000 0.870 274 N CB -0.081 38.482 38.487 0.127 0.000 0.979 274 N HN 0.341 nan 8.380 nan 0.000 0.431 275 A N 1.220 124.142 122.820 0.170 0.000 1.883 275 A HA -0.146 4.128 4.320 -0.077 0.000 0.217 275 A C 2.094 179.864 177.584 0.310 0.000 1.186 275 A CA 1.171 53.331 52.037 0.204 0.000 0.624 275 A CB -0.700 18.391 19.000 0.152 0.000 0.822 275 A HN 0.206 nan 8.150 nan 0.000 0.444 276 I N -0.555 120.188 120.570 0.288 0.000 2.226 276 I HA -0.209 3.914 4.170 -0.077 0.000 0.245 276 I C 2.549 178.831 176.117 0.275 0.000 1.100 276 I CA 1.723 63.231 61.300 0.347 0.000 1.374 276 I CB -0.554 37.536 38.000 0.149 0.000 1.057 276 I HN 0.263 nan 8.210 nan 0.000 0.413 277 T N -1.154 113.485 114.554 0.142 0.000 2.777 277 T HA -0.186 4.118 4.350 -0.077 0.000 0.266 277 T C 1.797 176.520 174.700 0.039 0.000 1.040 277 T CA 1.437 63.561 62.100 0.041 0.000 1.141 277 T CB -0.422 68.404 68.868 -0.069 0.000 0.868 277 T HN 0.390 nan 8.240 nan 0.000 0.444 278 H N 0.248 119.379 119.070 0.102 0.000 2.456 278 H HA 0.087 4.597 4.556 -0.077 0.000 0.296 278 H C 2.443 177.883 175.328 0.186 0.000 1.079 278 H CA 1.195 57.304 56.048 0.102 0.000 1.322 278 H CB -0.326 29.480 29.762 0.073 0.000 1.388 278 H HN 0.394 nan 8.280 nan 0.000 0.538 279 G N -0.359 108.687 108.800 0.409 0.000 2.403 279 G HA2 -0.180 3.734 3.960 -0.077 0.000 0.216 279 G HA3 -0.180 3.734 3.960 -0.077 0.000 0.216 279 G C 1.741 176.927 174.900 0.477 0.000 1.154 279 G CA 0.883 46.238 45.100 0.425 0.000 0.784 279 G HN 0.267 nan 8.290 nan 0.000 0.538 280 V N 0.705 120.925 119.914 0.509 0.000 2.427 280 V HA -0.095 3.978 4.120 -0.077 0.000 0.248 280 V C 2.648 178.839 176.094 0.162 0.000 1.051 280 V CA 1.456 63.966 62.300 0.350 0.000 1.048 280 V CB -0.313 31.630 31.823 0.199 0.000 0.666 280 V HN 0.350 nan 8.190 nan 0.000 0.456 281 L N 1.067 122.350 121.223 0.099 0.000 2.017 281 L HA -0.108 4.185 4.340 -0.077 0.000 0.208 281 L C 2.439 179.289 176.870 -0.035 0.000 1.073 281 L CA 2.486 57.338 54.840 0.021 0.000 0.745 281 L CB -0.938 41.121 42.059 -0.000 0.000 0.894 281 L HN 0.216 nan 8.230 nan 0.000 0.432 282 A N -0.603 122.188 122.820 -0.049 0.000 1.898 282 A HA -0.135 4.139 4.320 -0.077 0.000 0.216 282 A C 2.253 179.709 177.584 -0.214 0.000 1.181 282 A CA 1.823 53.669 52.037 -0.317 0.000 0.620 282 A CB -0.892 17.479 19.000 -1.048 0.000 0.819 282 A HN 0.503 nan 8.150 nan 0.000 0.442 283 L N -0.292 120.925 121.223 -0.010 0.000 2.131 283 L HA -0.155 4.138 4.340 -0.077 0.000 0.210 283 L C 2.723 179.586 176.870 -0.011 0.000 1.092 283 L CA 1.414 56.298 54.840 0.074 0.000 0.759 283 L CB -0.437 41.696 42.059 0.122 0.000 0.903 283 L HN 0.335 nan 8.230 nan 0.000 0.435 284 S N -0.455 115.223 115.700 -0.037 0.000 2.387 284 S HA -0.083 4.341 4.470 -0.077 0.000 0.226 284 S C 2.012 176.516 174.600 -0.161 0.000 1.026 284 S CA 0.910 59.073 58.200 -0.061 0.000 0.972 284 S CB -0.095 63.085 63.200 -0.034 0.000 0.814 284 S HN 0.381 nan 8.310 nan 0.000 0.477 285 R N -0.252 120.056 120.500 -0.321 0.000 2.193 285 R HA 0.043 4.336 4.340 -0.077 0.000 0.213 285 R C -0.276 175.582 176.300 -0.736 0.000 1.055 285 R CA 0.795 56.533 56.100 -0.603 0.000 0.995 285 R CB 0.068 29.807 30.300 -0.935 0.000 0.893 285 R HN 0.378 nan 8.270 nan 0.000 0.459 286 Y N -0.584 119.698 120.300 -0.029 0.000 2.511 286 Y HA 0.297 4.801 4.550 -0.078 0.000 0.356 286 Y C -1.973 173.931 175.900 0.006 0.000 1.002 286 Y CA -3.080 55.021 58.100 0.002 0.000 1.127 286 Y CB 1.012 39.497 38.460 0.041 0.000 1.137 286 Y HN -0.059 nan 8.280 nan 0.000 0.652 287 P HA -0.163 nan 4.420 nan 0.000 0.222 287 P C 1.451 178.766 177.300 0.026 0.000 1.147 287 P CA 1.188 64.300 63.100 0.020 0.000 0.790 287 P CB 0.602 32.304 31.700 0.003 0.000 0.780 288 E N 0.307 120.543 120.200 0.061 0.000 2.153 288 E HA -0.211 4.093 4.350 -0.077 0.000 0.194 288 E C 2.025 178.641 176.600 0.028 0.000 0.988 288 E CA 1.389 57.814 56.400 0.042 0.000 0.811 288 E CB -0.627 29.100 29.700 0.046 0.000 0.746 288 E HN 0.104 nan 8.360 nan 0.000 0.466 289 Q N 0.162 119.994 119.800 0.052 0.000 2.079 289 Q HA -0.124 4.170 4.340 -0.077 0.000 0.200 289 Q C 2.258 178.264 176.000 0.009 0.000 0.974 289 Q CA 1.416 57.226 55.803 0.011 0.000 0.840 289 Q CB -0.509 28.262 28.738 0.056 0.000 0.898 289 Q HN 0.348 nan 8.270 nan 0.000 0.430 290 R N 1.006 121.478 120.500 -0.047 0.000 2.083 290 R HA -0.173 4.120 4.340 -0.077 0.000 0.237 290 R C 1.173 177.290 176.300 -0.305 0.000 1.137 290 R CA 1.768 57.670 56.100 -0.331 0.000 0.951 290 R CB -0.010 30.031 30.300 -0.431 0.000 0.851 290 R HN 0.152 nan 8.270 nan 0.000 0.434 291 D N 0.080 120.413 120.400 -0.112 0.000 2.117 291 D HA -0.132 4.462 4.640 -0.077 0.000 0.197 291 D C 2.128 178.500 176.300 0.121 0.000 0.987 291 D CA 1.097 55.106 54.000 0.014 0.000 0.829 291 D CB -0.210 40.611 40.800 0.036 0.000 0.961 291 D HN 0.302 nan 8.370 nan 0.000 0.460 292 R N -0.447 120.112 120.500 0.100 0.000 2.081 292 R HA -0.140 4.153 4.340 -0.077 0.000 0.235 292 R C 2.223 178.685 176.300 0.270 0.000 1.131 292 R CA 0.951 57.131 56.100 0.134 0.000 0.960 292 R CB -0.334 29.996 30.300 0.049 0.000 0.856 292 R HN 0.266 nan 8.270 nan 0.000 0.436 293 W N 0.613 121.952 121.300 0.065 0.000 2.358 293 W HA -0.145 4.468 4.660 -0.078 0.000 0.303 293 W C 1.551 178.406 176.519 0.561 0.000 1.208 293 W CA 0.579 58.050 57.345 0.209 0.000 1.274 293 W CB -0.771 28.779 29.460 0.151 0.000 1.138 293 W HN 0.174 nan 8.180 nan 0.000 0.515 294 W N 0.636 122.100 121.300 0.273 0.000 2.425 294 W HA -0.208 4.406 4.660 -0.078 0.000 0.277 294 W C 2.691 179.301 176.519 0.152 0.000 1.231 294 W CA 0.978 58.416 57.345 0.154 0.000 1.248 294 W CB -0.609 28.911 29.460 0.100 0.000 1.117 294 W HN -0.017 nan 8.180 nan 0.000 0.568 295 S N -0.738 115.203 115.700 0.401 0.000 2.453 295 S HA -0.146 4.278 4.470 -0.077 0.000 0.231 295 S C 0.417 175.151 174.600 0.224 0.000 1.005 295 S CA 1.109 59.459 58.200 0.250 0.000 0.949 295 S CB -0.019 63.294 63.200 0.188 0.000 0.774 295 S HN 0.099 nan 8.310 nan 0.000 0.510 296 D N -0.362 120.212 120.400 0.290 0.000 2.823 296 D HA 0.251 4.845 4.640 -0.077 0.000 0.255 296 D C -0.137 176.368 176.300 0.343 0.000 1.257 296 D CA -0.660 53.490 54.000 0.250 0.000 0.803 296 D CB -0.330 40.574 40.800 0.173 0.000 1.384 296 D HN 0.098 nan 8.370 nan 0.000 0.541 297 F N 1.549 121.627 119.950 0.212 0.000 2.113 297 F HA -0.058 4.423 4.527 -0.077 0.000 0.297 297 F C 1.509 177.507 175.800 0.330 0.000 1.103 297 F CA 1.530 59.666 58.000 0.226 0.000 1.248 297 F CB 0.420 39.360 39.000 -0.100 0.000 0.999 297 F HN 0.113 nan 8.300 nan 0.000 0.475 298 D N -0.088 120.503 120.400 0.319 0.000 2.183 298 D HA -0.057 4.537 4.640 -0.077 0.000 0.203 298 D C 2.428 178.791 176.300 0.105 0.000 0.969 298 D CA 1.311 55.437 54.000 0.210 0.000 0.842 298 D CB -0.950 39.976 40.800 0.209 0.000 0.957 298 D HN 0.441 nan 8.370 nan 0.000 0.484 299 G N 0.308 109.172 108.800 0.107 0.000 2.408 299 G HA2 -0.155 3.758 3.960 -0.077 0.000 0.217 299 G HA3 -0.155 3.758 3.960 -0.077 0.000 0.217 299 G C 1.615 176.519 174.900 0.007 0.000 1.150 299 G CA 0.133 45.267 45.100 0.057 0.000 0.776 299 G HN 0.257 nan 8.290 nan 0.000 0.542 300 L N 0.418 121.648 121.223 0.012 0.000 2.477 300 L HA 0.230 4.524 4.340 -0.077 0.000 0.220 300 L C 3.174 179.853 176.870 -0.319 0.000 1.106 300 L CA 0.402 55.152 54.840 -0.151 0.000 0.851 300 L CB -0.029 41.924 42.059 -0.176 0.000 0.994 300 L HN 0.285 nan 8.230 nan 0.000 0.462 301 A N 1.252 123.988 122.820 -0.139 0.000 1.917 301 A HA -0.156 4.118 4.320 -0.077 0.000 0.219 301 A C -0.250 177.232 177.584 -0.170 0.000 1.182 301 A CA 1.724 53.678 52.037 -0.138 0.000 0.633 301 A CB -1.630 17.340 19.000 -0.051 0.000 0.819 301 A HN 0.265 nan 8.150 nan 0.000 0.448 302 P HA -0.127 nan 4.420 nan 0.000 0.215 302 P C 1.787 179.019 177.300 -0.113 0.000 1.157 302 P CA 2.244 65.309 63.100 -0.058 0.000 0.863 302 P CB -0.330 31.354 31.700 -0.027 0.000 0.787 303 T N -3.122 111.323 114.554 -0.182 0.000 2.942 303 T HA 0.076 4.380 4.350 -0.077 0.000 0.265 303 T C 1.925 176.400 174.700 -0.375 0.000 1.062 303 T CA 0.951 62.923 62.100 -0.215 0.000 1.139 303 T CB -1.105 67.640 68.868 -0.205 0.000 0.883 303 T HN -0.035 nan 8.240 nan 0.000 0.468 304 A N 1.360 123.814 122.820 -0.610 0.000 1.877 304 A HA 0.078 4.351 4.320 -0.077 0.000 0.216 304 A C 2.599 179.776 177.584 -0.678 0.000 1.186 304 A CA 1.516 52.976 52.037 -0.961 0.000 0.620 304 A CB -1.125 16.649 19.000 -2.043 0.000 0.822 304 A HN 0.387 nan 8.150 nan 0.000 0.443 305 V N 0.380 120.040 119.914 -0.423 0.000 2.343 305 V HA -0.205 3.868 4.120 -0.077 0.000 0.247 305 V C 2.564 178.609 176.094 -0.083 0.000 1.051 305 V CA 2.108 64.320 62.300 -0.146 0.000 1.036 305 V CB -0.718 31.138 31.823 0.055 0.000 0.654 305 V HN 0.511 nan 8.190 nan 0.000 0.451 306 E N -0.011 120.157 120.200 -0.054 0.000 2.110 306 E HA -0.246 4.058 4.350 -0.077 0.000 0.193 306 E C 2.190 178.689 176.600 -0.167 0.000 0.988 306 E CA 1.413 57.829 56.400 0.027 0.000 0.804 306 E CB -0.214 29.587 29.700 0.170 0.000 0.745 306 E HN 0.674 nan 8.360 nan 0.000 0.458 307 E N 0.815 120.883 120.200 -0.219 0.000 2.150 307 E HA -0.062 4.241 4.350 -0.077 0.000 0.193 307 E C 2.026 178.564 176.600 -0.102 0.000 0.985 307 E CA 0.498 56.749 56.400 -0.248 0.000 0.814 307 E CB -0.245 29.170 29.700 -0.475 0.000 0.752 307 E HN 0.226 nan 8.360 nan 0.000 0.466 308 I N -0.476 120.039 120.570 -0.091 0.000 2.226 308 I HA -0.248 3.876 4.170 -0.077 0.000 0.245 308 I C 2.032 178.176 176.117 0.047 0.000 1.100 308 I CA 0.722 62.090 61.300 0.113 0.000 1.374 308 I CB -0.088 37.933 38.000 0.035 0.000 1.057 308 I HN 0.058 nan 8.210 nan 0.000 0.413 309 V N 0.591 120.411 119.914 -0.158 0.000 2.379 309 V HA -0.251 3.823 4.120 -0.077 0.000 0.245 309 V C 2.584 178.413 176.094 -0.441 0.000 1.044 309 V CA 1.787 63.877 62.300 -0.350 0.000 1.036 309 V CB -0.770 30.716 31.823 -0.562 0.000 0.664 309 V HN 0.405 nan 8.190 nan 0.000 0.453 310 R N -0.901 119.257 120.500 -0.570 0.000 2.083 310 R HA -0.234 4.060 4.340 -0.077 0.000 0.237 310 R C 2.324 178.578 176.300 -0.077 0.000 1.137 310 R CA 2.265 58.155 56.100 -0.349 0.000 0.951 310 R CB -0.348 29.805 30.300 -0.246 0.000 0.851 310 R HN 0.706 nan 8.270 nan 0.000 0.434 311 W N 0.564 121.772 121.300 -0.153 0.000 2.379 311 W HA -0.134 4.480 4.660 -0.076 0.000 0.307 311 W C 1.804 178.281 176.519 -0.069 0.000 1.200 311 W CA 1.423 58.747 57.345 -0.036 0.000 1.297 311 W CB -0.123 29.435 29.460 0.164 0.000 1.140 311 W HN 0.281 nan 8.180 nan 0.000 0.507 312 A N 0.312 123.169 122.820 0.061 0.000 1.968 312 A HA -0.054 4.219 4.320 -0.077 0.000 0.217 312 A C 1.258 178.755 177.584 -0.145 0.000 1.169 312 A CA 1.170 53.112 52.037 -0.159 0.000 0.638 312 A CB -1.048 17.933 19.000 -0.032 0.000 0.812 312 A HN 0.156 nan 8.150 nan 0.000 0.446 313 S N 0.445 116.057 115.700 -0.147 0.000 3.229 313 S HA -0.115 4.309 4.470 -0.077 0.000 0.319 313 S C -1.458 173.081 174.600 -0.102 0.000 0.897 313 S CA 0.725 58.838 58.200 -0.144 0.000 1.333 313 S CB -0.873 62.250 63.200 -0.128 0.000 0.914 313 S HN 0.514 nan 8.310 nan 0.000 0.498 314 P HA -0.039 nan 4.420 nan 0.000 0.218 314 P C 0.336 177.564 177.300 -0.120 0.000 1.148 314 P CA 0.783 63.845 63.100 -0.062 0.000 0.822 314 P CB 0.204 31.857 31.700 -0.077 0.000 0.784 315 V N 0.330 120.136 119.914 -0.179 0.000 2.364 315 V HA 0.031 4.105 4.120 -0.077 0.000 0.272 315 V C 1.585 177.622 176.094 -0.096 0.000 1.036 315 V CA 0.014 62.153 62.300 -0.269 0.000 0.880 315 V CB 1.405 33.080 31.823 -0.246 0.000 0.991 315 V HN -0.166 nan 8.190 nan 0.000 0.460 316 V N 5.129 124.949 119.914 -0.157 0.000 2.379 316 V HA -0.042 4.032 4.120 -0.077 0.000 0.245 316 V C 0.470 176.530 176.094 -0.057 0.000 1.044 316 V CA 1.654 63.951 62.300 -0.006 0.000 1.036 316 V CB -0.678 31.232 31.823 0.145 0.000 0.664 316 V HN 0.939 nan 8.190 nan 0.000 0.453 317 Y N -2.956 117.138 120.300 -0.343 0.000 2.638 317 Y HA 0.787 5.287 4.550 -0.084 0.000 0.335 317 Y C -1.077 174.558 175.900 -0.441 0.000 1.155 317 Y CA -1.861 55.740 58.100 -0.831 0.000 1.046 317 Y CB 1.204 38.665 38.460 -1.664 0.000 1.303 317 Y HN -0.181 nan 8.280 nan 0.000 0.460 318 M N 3.136 122.374 119.600 -0.602 0.000 2.591 318 M HA 0.470 4.904 4.480 -0.077 0.000 0.306 318 M C -0.864 175.411 176.300 -0.042 0.000 1.190 318 M CA -0.802 54.348 55.300 -0.249 0.000 0.889 318 M CB 2.473 35.061 32.600 -0.020 0.000 1.728 318 M HN 0.914 nan 8.290 nan 0.000 0.458 319 R N 1.820 122.332 120.500 0.021 0.000 2.643 319 R HA 0.667 4.960 4.340 -0.077 0.000 0.272 319 R C -1.041 175.275 176.300 0.026 0.000 0.995 319 R CA -0.258 55.862 56.100 0.034 0.000 1.032 319 R CB 1.370 31.690 30.300 0.033 0.000 1.126 319 R HN 0.707 nan 8.270 nan 0.000 0.505 320 R N 0.402 120.961 120.500 0.098 0.000 2.869 320 R HA 0.487 4.781 4.340 -0.077 0.000 0.263 320 R C -0.876 175.528 176.300 0.173 0.000 1.066 320 R CA -0.825 55.365 56.100 0.150 0.000 0.960 320 R CB 1.799 32.267 30.300 0.280 0.000 1.221 320 R HN 0.690 nan 8.270 nan 0.000 0.474 321 T N 1.331 115.980 114.554 0.158 0.000 2.841 321 T HA 0.443 4.747 4.350 -0.077 0.000 0.285 321 T C 0.101 174.854 174.700 0.088 0.000 0.991 321 T CA -0.663 61.516 62.100 0.132 0.000 0.966 321 T CB 1.335 70.259 68.868 0.094 0.000 0.962 321 T HN 0.209 nan 8.240 nan 0.000 0.438 322 L N 3.039 124.294 121.223 0.053 0.000 2.455 322 L HA 0.205 4.499 4.340 -0.077 0.000 0.272 322 L C 2.016 178.865 176.870 -0.035 0.000 1.174 322 L CA -0.153 54.636 54.840 -0.084 0.000 0.869 322 L CB 0.678 42.681 42.059 -0.094 0.000 1.130 322 L HN 0.897 nan 8.230 nan 0.000 0.474 323 T N -0.907 113.607 114.554 -0.066 0.000 3.065 323 T HA 0.078 4.382 4.350 -0.077 0.000 0.252 323 T C 0.345 175.029 174.700 -0.027 0.000 1.099 323 T CA -0.027 62.063 62.100 -0.017 0.000 1.063 323 T CB 0.119 68.986 68.868 -0.002 0.000 0.948 323 T HN 0.711 nan 8.240 nan 0.000 0.506 324 Q N -0.234 119.526 119.800 -0.067 0.000 2.534 324 Q HA 0.461 4.755 4.340 -0.077 0.000 0.290 324 Q C -2.079 173.875 176.000 -0.076 0.000 0.991 324 Q CA -1.162 54.609 55.803 -0.052 0.000 0.783 324 Q CB 0.739 29.451 28.738 -0.045 0.000 1.470 324 Q HN -0.080 nan 8.270 nan 0.000 0.406 325 D N 1.051 121.421 120.400 -0.049 0.000 2.443 325 D HA 0.384 4.978 4.640 -0.077 0.000 0.239 325 D C -0.631 175.622 176.300 -0.079 0.000 1.136 325 D CA 0.497 54.462 54.000 -0.057 0.000 0.879 325 D CB 0.840 41.618 40.800 -0.037 0.000 1.195 325 D HN 0.519 nan 8.370 nan 0.000 0.443 326 I N 0.095 120.606 120.570 -0.099 0.000 2.894 326 I HA 0.224 4.347 4.170 -0.077 0.000 0.302 326 I C -1.262 174.799 176.117 -0.093 0.000 1.188 326 I CA -0.757 60.496 61.300 -0.078 0.000 1.014 326 I CB 2.221 40.181 38.000 -0.067 0.000 1.242 326 I HN 0.180 nan 8.210 nan 0.000 0.430 327 E N 7.068 127.224 120.200 -0.073 0.000 2.176 327 E HA 0.529 4.833 4.350 -0.077 0.000 0.267 327 E C -1.980 174.569 176.600 -0.085 0.000 0.893 327 E CA -0.635 55.706 56.400 -0.099 0.000 0.761 327 E CB 1.613 31.264 29.700 -0.081 0.000 1.133 327 E HN 0.563 nan 8.360 nan 0.000 0.409 328 L N 4.772 125.939 121.223 -0.094 0.000 2.362 328 L HA 0.484 4.778 4.340 -0.077 0.000 0.275 328 L C 0.415 177.245 176.870 -0.066 0.000 0.998 328 L CA -0.798 53.996 54.840 -0.076 0.000 0.820 328 L CB 1.492 43.541 42.059 -0.017 0.000 1.270 328 L HN 0.777 nan 8.230 nan 0.000 0.415 329 R N 2.543 123.010 120.500 -0.056 0.000 3.516 329 R HA -0.233 4.060 4.340 -0.077 0.000 0.271 329 R C 0.980 177.261 176.300 -0.031 0.000 1.098 329 R CA 0.641 56.724 56.100 -0.028 0.000 0.732 329 R CB -1.495 28.808 30.300 0.005 0.000 1.152 329 R HN 1.166 nan 8.270 nan 0.000 0.455 330 G N -1.546 107.225 108.800 -0.048 0.000 2.189 330 G HA2 -0.350 3.564 3.960 -0.077 0.000 0.267 330 G HA3 -0.350 3.564 3.960 -0.077 0.000 0.267 330 G C 0.196 175.055 174.900 -0.068 0.000 0.975 330 G CA 0.806 45.878 45.100 -0.047 0.000 0.644 330 G HN 0.378 nan 8.290 nan 0.000 0.537 331 T N 1.716 116.206 114.554 -0.108 0.000 2.749 331 T HA 0.491 4.795 4.350 -0.077 0.000 0.287 331 T C 0.260 174.790 174.700 -0.283 0.000 0.970 331 T CA -0.306 61.680 62.100 -0.190 0.000 0.980 331 T CB 1.239 69.962 68.868 -0.241 0.000 0.924 331 T HN 0.291 nan 8.240 nan 0.000 0.456 332 K N 3.982 124.233 120.400 -0.250 0.000 2.258 332 K HA 0.488 4.762 4.320 -0.077 0.000 0.284 332 K C -0.267 176.121 176.600 -0.353 0.000 1.051 332 K CA -0.114 56.041 56.287 -0.221 0.000 0.923 332 K CB 0.851 33.286 32.500 -0.108 0.000 1.046 332 K HN 0.473 nan 8.250 nan 0.000 0.474 333 M N 1.967 121.360 119.600 -0.345 0.000 2.465 333 M HA 0.422 4.856 4.480 -0.077 0.000 0.316 333 M C -0.651 175.604 176.300 -0.075 0.000 1.121 333 M CA -0.823 54.269 55.300 -0.347 0.000 0.934 333 M CB 2.270 34.513 32.600 -0.596 0.000 1.692 333 M HN 0.627 nan 8.290 nan 0.000 0.444 334 A N 1.699 124.569 122.820 0.083 0.000 2.303 334 A HA 0.864 5.137 4.320 -0.077 0.000 0.317 334 A C -0.025 177.594 177.584 0.059 0.000 1.149 334 A CA -0.734 51.338 52.037 0.059 0.000 0.822 334 A CB 0.744 19.794 19.000 0.083 0.000 1.131 334 A HN 0.942 nan 8.150 nan 0.000 0.493 335 A N 0.342 123.175 122.820 0.021 0.000 2.587 335 A HA 0.440 4.713 4.320 -0.077 0.000 0.235 335 A C 1.628 179.245 177.584 0.055 0.000 1.044 335 A CA 1.125 53.173 52.037 0.019 0.000 0.754 335 A CB -0.784 18.221 19.000 0.008 0.000 0.968 335 A HN 2.771 nan 8.150 nan 0.000 0.509 336 G N 1.959 110.797 108.800 0.065 0.000 2.241 336 G HA2 -0.207 3.707 3.960 -0.077 0.000 0.244 336 G HA3 -0.207 3.707 3.960 -0.077 0.000 0.244 336 G C 0.020 175.001 174.900 0.135 0.000 0.998 336 G CA 0.380 45.532 45.100 0.087 0.000 0.621 336 G HN 0.859 nan 8.290 nan 0.000 0.519 337 D N 1.607 122.120 120.400 0.189 0.000 2.372 337 D HA 0.433 5.027 4.640 -0.077 0.000 0.243 337 D C 0.866 177.358 176.300 0.319 0.000 1.121 337 D CA 0.204 54.395 54.000 0.317 0.000 0.898 337 D CB 0.668 41.796 40.800 0.546 0.000 1.202 337 D HN 0.414 nan 8.370 nan 0.000 0.428 338 K N 0.392 120.988 120.400 0.327 0.000 2.237 338 K HA 0.417 4.691 4.320 -0.077 0.000 0.270 338 K C -0.580 176.273 176.600 0.421 0.000 1.015 338 K CA -0.516 55.943 56.287 0.286 0.000 0.949 338 K CB 1.074 33.693 32.500 0.197 0.000 0.976 338 K HN 0.100 nan 8.250 nan 0.000 0.472 339 V N 1.769 121.903 119.914 0.368 0.000 2.638 339 V HA 0.240 4.314 4.120 -0.077 0.000 0.306 339 V C -0.638 175.613 176.094 0.261 0.000 1.052 339 V CA -0.867 61.698 62.300 0.441 0.000 0.885 339 V CB 1.941 34.077 31.823 0.522 0.000 0.999 339 V HN 0.944 nan 8.190 nan 0.000 0.424 340 S N 4.913 120.772 115.700 0.266 0.000 2.472 340 S HA 0.818 5.242 4.470 -0.077 0.000 0.303 340 S C -1.112 173.384 174.600 -0.174 0.000 1.099 340 S CA -0.759 57.401 58.200 -0.067 0.000 1.077 340 S CB 1.660 64.724 63.200 -0.227 0.000 1.031 340 S HN 0.347 nan 8.310 nan 0.000 0.487 341 L N 2.696 123.657 121.223 -0.437 0.000 2.277 341 L HA 0.424 4.717 4.340 -0.077 0.000 0.284 341 L C -1.027 175.359 176.870 -0.807 0.000 1.028 341 L CA -0.570 54.003 54.840 -0.444 0.000 0.835 341 L CB -0.109 41.692 42.059 -0.430 0.000 1.215 341 L HN 0.810 nan 8.230 nan 0.000 0.425 342 W N 3.739 124.917 121.300 -0.203 0.000 2.226 342 W HA 0.267 4.883 4.660 -0.074 0.000 0.379 342 W C 0.570 176.954 176.519 -0.224 0.000 0.923 342 W CA -0.380 56.820 57.345 -0.242 0.000 1.524 342 W CB -0.069 29.240 29.460 -0.252 0.000 1.552 342 W HN 0.500 nan 8.180 nan 0.000 0.337 343 Y N 1.012 121.303 120.300 -0.014 0.000 2.256 343 Y HA -0.318 4.185 4.550 -0.078 0.000 0.288 343 Y C 2.561 178.434 175.900 -0.046 0.000 1.155 343 Y CA 0.945 59.028 58.100 -0.029 0.000 1.203 343 Y CB -1.493 36.920 38.460 -0.077 0.000 0.980 343 Y HN 0.520 nan 8.280 nan 0.000 0.530 344 C N -2.240 117.086 119.300 0.043 0.000 2.411 344 C HA -0.152 4.262 4.460 -0.077 0.000 0.279 344 C C 2.898 177.803 174.990 -0.141 0.000 1.288 344 C CA 0.941 59.895 59.018 -0.106 0.000 1.764 344 C CB -1.344 26.280 27.740 -0.193 0.000 1.974 344 C HN 0.510 nan 8.230 nan 0.000 0.498 345 S N 0.971 116.575 115.700 -0.160 0.000 2.404 345 S HA 0.216 4.640 4.470 -0.077 0.000 0.223 345 S C 2.270 176.941 174.600 0.118 0.000 1.040 345 S CA 1.078 59.245 58.200 -0.055 0.000 0.957 345 S CB -0.572 62.584 63.200 -0.074 0.000 0.826 345 S HN 0.847 nan 8.310 nan 0.000 0.491 346 A N 2.247 125.178 122.820 0.184 0.000 1.948 346 A HA -0.115 4.159 4.320 -0.077 0.000 0.220 346 A C 1.744 179.584 177.584 0.427 0.000 1.177 346 A CA 1.857 54.091 52.037 0.328 0.000 0.636 346 A CB -0.858 18.285 19.000 0.237 0.000 0.815 346 A HN 0.598 nan 8.150 nan 0.000 0.449 347 N N -0.555 118.268 118.700 0.204 0.000 2.515 347 N HA 0.004 4.698 4.740 -0.077 0.000 0.191 347 N C 0.616 175.946 175.510 -0.299 0.000 1.182 347 N CA 0.384 53.425 53.050 -0.014 0.000 0.879 347 N CB 0.114 38.563 38.487 -0.063 0.000 0.984 347 N HN 0.299 nan 8.380 nan 0.000 0.453 348 R N -0.120 120.287 120.500 -0.156 0.000 2.590 348 R HA 0.125 4.419 4.340 -0.077 0.000 0.410 348 R C -0.546 175.672 176.300 -0.136 0.000 1.010 348 R CA -0.373 55.497 56.100 -0.384 0.000 1.155 348 R CB 0.071 30.042 30.300 -0.549 0.000 1.455 348 R HN 0.063 nan 8.270 nan 0.000 0.567 349 D N 1.327 121.841 120.400 0.189 0.000 2.371 349 D HA 0.011 4.604 4.640 -0.077 0.000 0.256 349 D C 0.523 176.910 176.300 0.146 0.000 1.193 349 D CA 0.255 54.375 54.000 0.201 0.000 0.881 349 D CB 1.204 42.180 40.800 0.294 0.000 1.143 349 D HN -0.027 nan 8.370 nan 0.000 0.473 350 E N 1.106 121.351 120.200 0.076 0.000 2.268 350 E HA -0.078 4.225 4.350 -0.077 0.000 0.195 350 E C 1.711 178.319 176.600 0.013 0.000 0.995 350 E CA 0.647 57.076 56.400 0.048 0.000 0.836 350 E CB 0.103 29.855 29.700 0.086 0.000 0.763 350 E HN 0.289 nan 8.360 nan 0.000 0.491 351 S N -0.049 115.652 115.700 0.001 0.000 2.515 351 S HA -0.034 4.390 4.470 -0.077 0.000 0.231 351 S C 1.666 176.156 174.600 -0.183 0.000 0.987 351 S CA 0.950 59.116 58.200 -0.057 0.000 0.936 351 S CB 0.103 63.291 63.200 -0.020 0.000 0.766 351 S HN 0.047 nan 8.310 nan 0.000 0.528 352 K N -0.104 120.133 120.400 -0.273 0.000 2.403 352 K HA 0.316 4.590 4.320 -0.077 0.000 0.199 352 K C -0.640 175.524 176.600 -0.727 0.000 1.199 352 K CA 0.284 56.191 56.287 -0.633 0.000 0.924 352 K CB 0.318 32.143 32.500 -1.124 0.000 1.137 352 K HN 0.122 nan 8.250 nan 0.000 0.510 353 F N 1.514 121.359 119.950 -0.176 0.000 2.427 353 F HA 0.551 5.031 4.527 -0.078 0.000 0.346 353 F C 0.065 175.797 175.800 -0.114 0.000 1.120 353 F CA -1.398 56.520 58.000 -0.137 0.000 1.033 353 F CB 1.496 40.420 39.000 -0.128 0.000 1.126 353 F HN -0.056 nan 8.300 nan 0.000 0.462 354 A N 2.807 125.660 122.820 0.055 0.000 2.524 354 A HA 0.229 4.503 4.320 -0.077 0.000 0.250 354 A C 0.155 177.771 177.584 0.054 0.000 1.078 354 A CA -0.303 51.754 52.037 0.035 0.000 0.761 354 A CB -0.367 18.635 19.000 0.004 0.000 1.012 354 A HN 0.856 nan 8.150 nan 0.000 0.500 355 D N 2.506 122.930 120.400 0.040 0.000 2.904 355 D HA -0.135 4.459 4.640 -0.077 0.000 0.231 355 D C -1.663 174.629 176.300 -0.014 0.000 1.185 355 D CA 1.077 55.103 54.000 0.044 0.000 0.783 355 D CB -0.707 40.120 40.800 0.044 0.000 0.961 355 D HN 0.537 nan 8.370 nan 0.000 0.409 356 P HA -0.120 nan 4.420 nan 0.000 0.226 356 P C 1.116 178.194 177.300 -0.370 0.000 1.153 356 P CA 0.955 63.832 63.100 -0.372 0.000 0.777 356 P CB -0.041 31.281 31.700 -0.631 0.000 0.794 357 W N 0.122 121.528 121.300 0.177 0.000 3.316 357 W HA 0.177 4.790 4.660 -0.078 0.000 0.327 357 W C 0.260 176.946 176.519 0.280 0.000 1.232 357 W CA -0.245 57.256 57.345 0.261 0.000 1.805 357 W CB -0.175 29.380 29.460 0.159 0.000 1.090 357 W HN -0.244 nan 8.180 nan 0.000 0.654 358 T N 1.707 116.414 114.554 0.255 0.000 2.767 358 T HA 0.155 4.459 4.350 -0.077 0.000 0.288 358 T C -1.049 173.526 174.700 -0.209 0.000 0.963 358 T CA -0.484 61.615 62.100 -0.001 0.000 1.019 358 T CB 0.778 69.626 68.868 -0.033 0.000 0.923 358 T HN -0.178 nan 8.240 nan 0.000 0.468 359 F N 4.593 124.041 119.950 -0.836 0.000 2.368 359 F HA 0.402 4.883 4.527 -0.078 0.000 0.362 359 F C -0.139 175.263 175.800 -0.664 0.000 1.137 359 F CA -1.368 55.932 58.000 -1.166 0.000 1.161 359 F CB 0.200 38.075 39.000 -1.875 0.000 1.265 359 F HN 0.363 nan 8.300 nan 0.000 0.530 360 D N 6.436 126.345 120.400 -0.820 0.000 2.440 360 D HA 0.187 4.781 4.640 -0.077 0.000 0.252 360 D C 0.527 176.417 176.300 -0.682 0.000 1.180 360 D CA -0.331 53.311 54.000 -0.597 0.000 0.894 360 D CB 0.879 41.480 40.800 -0.331 0.000 1.111 360 D HN 0.632 nan 8.370 nan 0.000 0.544 361 L N 2.310 123.078 121.223 -0.758 0.000 2.551 361 L HA 0.068 4.361 4.340 -0.077 0.000 0.228 361 L C 1.833 178.400 176.870 -0.506 0.000 1.153 361 L CA 0.675 55.067 54.840 -0.746 0.000 0.851 361 L CB -0.088 41.507 42.059 -0.774 0.000 0.959 361 L HN 0.419 nan 8.230 nan 0.000 0.451 362 A N -0.271 122.333 122.820 -0.360 0.000 2.345 362 A HA 0.035 4.308 4.320 -0.077 0.000 0.225 362 A C 1.127 178.595 177.584 -0.194 0.000 1.243 362 A CA -0.362 51.528 52.037 -0.245 0.000 0.875 362 A CB -0.226 18.668 19.000 -0.177 0.000 0.929 362 A HN 0.256 nan 8.150 nan 0.000 0.502 363 R N 1.106 121.475 120.500 -0.219 0.000 2.486 363 R HA 0.056 4.349 4.340 -0.077 0.000 0.303 363 R C -0.962 175.292 176.300 -0.077 0.000 0.958 363 R CA 0.568 56.588 56.100 -0.134 0.000 1.077 363 R CB -0.116 30.106 30.300 -0.130 0.000 0.921 363 R HN 0.402 nan 8.270 nan 0.000 0.406 364 N N 4.600 123.272 118.700 -0.048 0.000 2.493 364 N HA 0.323 5.017 4.740 -0.077 0.000 0.279 364 N C -2.660 172.834 175.510 -0.028 0.000 1.082 364 N CA -1.217 51.815 53.050 -0.030 0.000 0.963 364 N CB 1.341 39.800 38.487 -0.046 0.000 1.627 364 N HN 0.423 nan 8.380 nan 0.000 0.499 365 P HA 0.397 nan 4.420 nan 0.000 0.277 365 P C -1.110 176.217 177.300 0.045 0.000 1.271 365 P CA -0.313 62.782 63.100 -0.008 0.000 0.795 365 P CB 0.611 32.287 31.700 -0.039 0.000 1.101 366 N N 0.776 119.533 118.700 0.096 0.000 2.710 366 N HA 0.165 4.859 4.740 -0.077 0.000 0.244 366 N C -2.559 173.116 175.510 0.275 0.000 1.321 366 N CA -1.409 51.794 53.050 0.255 0.000 0.758 366 N CB 0.722 39.350 38.487 0.235 0.000 1.284 366 N HN 0.172 nan 8.380 nan 0.000 0.530 367 P HA 0.131 nan 4.420 nan 0.000 0.226 367 P C -0.344 177.183 177.300 0.377 0.000 1.758 367 P CA -0.204 62.992 63.100 0.160 0.000 0.896 367 P CB -0.910 30.802 31.700 0.021 0.000 1.784 368 H N -0.900 118.466 119.070 0.492 0.000 2.745 368 H HA 0.167 4.676 4.556 -0.078 0.000 0.373 368 H C 0.520 176.052 175.328 0.339 0.000 1.226 368 H CA -0.532 55.825 56.048 0.515 0.000 1.435 368 H CB 0.491 30.381 29.762 0.214 0.000 1.461 368 H HN -0.024 nan 8.280 nan 0.000 0.616 369 L N 2.332 123.761 121.223 0.344 0.000 2.928 369 L HA 0.284 4.577 4.340 -0.077 0.000 0.246 369 L C 1.912 178.738 176.870 -0.074 0.000 1.239 369 L CA 0.226 55.122 54.840 0.095 0.000 1.035 369 L CB 0.180 42.269 42.059 0.049 0.000 1.360 369 L HN 1.040 nan 8.230 nan 0.000 0.529 370 G N 0.029 108.954 108.800 0.208 0.000 2.471 370 G HA2 -0.198 3.716 3.960 -0.077 0.000 0.219 370 G HA3 -0.198 3.716 3.960 -0.077 0.000 0.219 370 G C 0.863 175.474 174.900 -0.482 0.000 1.125 370 G CA 0.412 45.394 45.100 -0.197 0.000 0.775 370 G HN 0.281 nan 8.290 nan 0.000 0.548 371 F N 1.286 121.151 119.950 -0.140 0.000 2.668 371 F HA 0.468 4.948 4.527 -0.079 0.000 0.297 371 F C 1.403 176.852 175.800 -0.584 0.000 1.124 371 F CA -0.151 57.603 58.000 -0.410 0.000 1.353 371 F CB 0.171 38.878 39.000 -0.488 0.000 0.992 371 F HN 0.326 nan 8.300 nan 0.000 0.524 372 G N -0.007 108.444 108.800 -0.581 0.000 2.710 372 G HA2 -0.045 3.869 3.960 -0.077 0.000 0.668 372 G HA3 -0.045 3.869 3.960 -0.077 0.000 0.668 372 G C 0.843 175.659 174.900 -0.139 0.000 1.320 372 G CA -0.608 44.111 45.100 -0.635 0.000 0.860 372 G HN 0.471 nan 8.290 nan 0.000 0.538 373 G N -0.291 108.510 108.800 0.002 0.000 2.848 373 G HA2 0.623 4.537 3.960 -0.077 0.000 0.208 373 G HA3 0.623 4.537 3.960 -0.077 0.000 0.208 373 G C 1.480 176.322 174.900 -0.097 0.000 1.152 373 G CA 1.686 46.772 45.100 -0.022 0.000 0.789 373 G HN 2.644 nan 8.290 nan 0.000 0.531 374 G N -1.906 106.958 108.800 0.108 0.000 2.712 374 G HA2 0.460 4.373 3.960 -0.077 0.000 0.683 374 G HA3 0.460 4.373 3.960 -0.077 0.000 0.683 374 G C 0.520 175.404 174.900 -0.027 0.000 1.320 374 G CA 0.079 45.223 45.100 0.073 0.000 0.847 374 G HN 2.146 nan 8.290 nan 0.000 0.553 375 G N -1.326 107.445 108.800 -0.049 0.000 2.482 375 G HA2 0.382 4.296 3.960 -0.077 0.000 0.214 375 G HA3 0.382 4.296 3.960 -0.077 0.000 0.214 375 G C 1.452 176.352 174.900 0.000 0.000 1.271 375 G CA 1.828 46.883 45.100 -0.075 0.000 0.944 375 G HN 2.480 nan 8.290 nan 0.000 0.568 376 A N -1.584 121.203 122.820 -0.055 0.000 1.933 376 A HA 0.052 4.326 4.320 -0.077 0.000 0.218 376 A C 1.679 179.175 177.584 -0.148 0.000 1.175 376 A CA 2.311 54.274 52.037 -0.123 0.000 0.628 376 A CB -0.502 18.321 19.000 -0.295 0.000 0.814 376 A HN 0.803 nan 8.150 nan 0.000 0.444 377 H N -2.537 116.526 119.070 -0.011 0.000 2.517 377 H HA 0.157 4.668 4.556 -0.075 0.000 0.282 377 H C -0.298 175.063 175.328 0.055 0.000 1.023 377 H CA -0.661 55.401 56.048 0.024 0.000 1.169 377 H CB -0.279 29.449 29.762 -0.056 0.000 1.454 377 H HN 0.484 nan 8.280 nan 0.000 0.556 378 F N 2.151 122.134 119.950 0.056 0.000 2.623 378 F HA -0.087 4.394 4.527 -0.076 0.000 0.383 378 F C 0.903 176.711 175.800 0.013 0.000 1.077 378 F CA -0.490 57.516 58.000 0.011 0.000 1.268 378 F CB 0.339 39.315 39.000 -0.039 0.000 1.053 378 F HN 0.143 nan 8.300 nan 0.000 0.571 379 C N 8.905 127.606 119.300 -0.998 0.000 2.271 379 C HA -0.089 4.324 4.460 -0.077 0.000 0.397 379 C C 1.729 176.506 174.990 -0.354 0.000 1.533 379 C CA -0.260 58.417 59.018 -0.569 0.000 1.433 379 C CB -1.836 25.515 27.740 -0.648 0.000 2.511 379 C HN 0.998 nan 8.230 nan 0.000 0.610 380 L N 6.081 127.233 121.223 -0.117 0.000 2.275 380 L HA 0.198 4.492 4.340 -0.077 0.000 0.215 380 L C 2.151 178.932 176.870 -0.147 0.000 1.119 380 L CA 2.285 57.085 54.840 -0.066 0.000 0.790 380 L CB -0.528 41.546 42.059 0.024 0.000 0.919 380 L HN 0.883 nan 8.230 nan 0.000 0.443 381 G N -2.028 106.683 108.800 -0.149 0.000 3.233 381 G HA2 0.203 4.117 3.960 -0.077 0.000 0.227 381 G HA3 0.203 4.117 3.960 -0.077 0.000 0.227 381 G C 1.439 176.207 174.900 -0.220 0.000 1.175 381 G CA 0.407 45.419 45.100 -0.147 0.000 0.781 381 G HN 0.504 nan 8.290 nan 0.000 0.542 382 A N 1.632 124.211 122.820 -0.402 0.000 1.908 382 A HA -0.127 4.147 4.320 -0.077 0.000 0.218 382 A C 2.095 179.445 177.584 -0.389 0.000 1.181 382 A CA 1.771 53.327 52.037 -0.801 0.000 0.627 382 A CB -0.453 17.865 19.000 -1.136 0.000 0.818 382 A HN 0.472 nan 8.150 nan 0.000 0.445 383 N N -0.610 117.968 118.700 -0.204 0.000 2.188 383 N HA -0.091 4.603 4.740 -0.077 0.000 0.184 383 N C 1.601 177.096 175.510 -0.026 0.000 1.018 383 N CA 1.091 54.090 53.050 -0.085 0.000 0.858 383 N CB -0.193 38.255 38.487 -0.066 0.000 0.989 383 N HN 0.412 nan 8.380 nan 0.000 0.426 384 L N 1.243 122.441 121.223 -0.042 0.000 2.056 384 L HA 0.014 4.308 4.340 -0.077 0.000 0.207 384 L C 2.111 179.024 176.870 0.072 0.000 1.078 384 L CA 1.351 56.207 54.840 0.026 0.000 0.749 384 L CB -0.842 41.231 42.059 0.023 0.000 0.901 384 L HN 0.101 nan 8.230 nan 0.000 0.433 385 A N -0.245 122.614 122.820 0.066 0.000 1.908 385 A HA -0.237 4.036 4.320 -0.077 0.000 0.218 385 A C 2.421 180.140 177.584 0.224 0.000 1.181 385 A CA 1.899 54.038 52.037 0.170 0.000 0.627 385 A CB -0.563 18.612 19.000 0.293 0.000 0.818 385 A HN 0.514 nan 8.150 nan 0.000 0.445 386 R N -1.083 119.537 120.500 0.201 0.000 2.091 386 R HA -0.127 4.166 4.340 -0.077 0.000 0.238 386 R C 2.537 178.964 176.300 0.212 0.000 1.136 386 R CA 1.694 57.931 56.100 0.229 0.000 0.959 386 R CB -0.302 30.104 30.300 0.177 0.000 0.856 386 R HN 0.591 nan 8.270 nan 0.000 0.437 387 R N 1.211 121.810 120.500 0.164 0.000 2.075 387 R HA -0.146 4.148 4.340 -0.077 0.000 0.232 387 R C 1.770 178.187 176.300 0.195 0.000 1.126 387 R CA 1.658 57.860 56.100 0.170 0.000 0.963 387 R CB 0.036 30.412 30.300 0.127 0.000 0.858 387 R HN 0.291 nan 8.270 nan 0.000 0.435 388 E N 0.265 120.574 120.200 0.181 0.000 2.058 388 E HA -0.222 4.081 4.350 -0.077 0.000 0.194 388 E C 2.042 178.790 176.600 0.246 0.000 0.997 388 E CA 1.717 58.226 56.400 0.181 0.000 0.801 388 E CB -0.168 29.624 29.700 0.153 0.000 0.746 388 E HN 0.405 nan 8.360 nan 0.000 0.450 389 I N 0.714 121.470 120.570 0.310 0.000 2.142 389 I HA -0.286 3.838 4.170 -0.077 0.000 0.240 389 I C 2.785 179.266 176.117 0.606 0.000 1.078 389 I CA 1.147 62.726 61.300 0.464 0.000 1.343 389 I CB -0.294 37.961 38.000 0.426 0.000 1.046 389 I HN 0.031 nan 8.210 nan 0.000 0.405 390 R N 0.861 121.656 120.500 0.491 0.000 2.083 390 R HA -0.167 4.127 4.340 -0.077 0.000 0.237 390 R C 2.218 178.840 176.300 0.536 0.000 1.137 390 R CA 1.827 58.277 56.100 0.584 0.000 0.951 390 R CB -0.207 30.348 30.300 0.425 0.000 0.851 390 R HN 0.188 nan 8.270 nan 0.000 0.434 391 V N 0.879 120.993 119.914 0.335 0.000 2.591 391 V HA -0.107 3.967 4.120 -0.077 0.000 0.249 391 V C 2.449 178.609 176.094 0.110 0.000 1.053 391 V CA 1.527 63.940 62.300 0.188 0.000 1.068 391 V CB -0.329 31.576 31.823 0.136 0.000 0.689 391 V HN 0.536 nan 8.190 nan 0.000 0.462 392 A N -0.081 122.821 122.820 0.137 0.000 1.877 392 A HA -0.198 4.076 4.320 -0.077 0.000 0.216 392 A C 2.016 179.522 177.584 -0.129 0.000 1.186 392 A CA 1.883 53.906 52.037 -0.023 0.000 0.620 392 A CB -0.745 18.221 19.000 -0.056 0.000 0.822 392 A HN 0.468 nan 8.150 nan 0.000 0.443 393 F N -0.032 120.005 119.950 0.146 0.000 2.234 393 F HA -0.119 4.361 4.527 -0.078 0.000 0.299 393 F C 2.109 177.734 175.800 -0.292 0.000 1.087 393 F CA 1.574 59.638 58.000 0.107 0.000 1.340 393 F CB -0.386 38.788 39.000 0.289 0.000 1.031 393 F HN 0.298 nan 8.300 nan 0.000 0.500 394 D N 0.088 120.350 120.400 -0.230 0.000 2.117 394 D HA -0.163 4.431 4.640 -0.077 0.000 0.197 394 D C 2.068 178.006 176.300 -0.602 0.000 0.987 394 D CA 1.281 54.748 54.000 -0.887 0.000 0.829 394 D CB -0.010 40.404 40.800 -0.643 0.000 0.961 394 D HN 0.089 nan 8.370 nan 0.000 0.460 395 E N -0.174 119.831 120.200 -0.326 0.000 2.107 395 E HA -0.071 4.233 4.350 -0.077 0.000 0.191 395 E C 2.445 178.858 176.600 -0.312 0.000 0.982 395 E CA 0.245 56.487 56.400 -0.263 0.000 0.809 395 E CB -0.168 29.438 29.700 -0.156 0.000 0.756 395 E HN 0.425 nan 8.360 nan 0.000 0.459 396 L N 0.480 121.519 121.223 -0.306 0.000 2.017 396 L HA -0.156 4.138 4.340 -0.077 0.000 0.208 396 L C 2.842 179.526 176.870 -0.310 0.000 1.073 396 L CA 1.281 55.971 54.840 -0.251 0.000 0.745 396 L CB -0.463 41.527 42.059 -0.114 0.000 0.894 396 L HN 0.061 nan 8.230 nan 0.000 0.432 397 R N 0.452 120.557 120.500 -0.659 0.000 2.091 397 R HA -0.173 4.120 4.340 -0.077 0.000 0.238 397 R C 2.474 178.364 176.300 -0.683 0.000 1.136 397 R CA 1.557 56.974 56.100 -1.139 0.000 0.959 397 R CB -0.067 29.050 30.300 -1.971 0.000 0.856 397 R HN 0.290 nan 8.270 nan 0.000 0.437 398 R N -0.368 119.803 120.500 -0.548 0.000 2.090 398 R HA -0.080 4.213 4.340 -0.077 0.000 0.228 398 R C 2.263 178.415 176.300 -0.247 0.000 1.110 398 R CA 1.687 57.572 56.100 -0.359 0.000 0.973 398 R CB 0.010 30.136 30.300 -0.290 0.000 0.869 398 R HN 0.427 nan 8.270 nan 0.000 0.440 399 Q N -0.512 119.139 119.800 -0.249 0.000 2.396 399 Q HA 0.151 4.445 4.340 -0.077 0.000 0.220 399 Q C 0.525 176.405 176.000 -0.199 0.000 0.900 399 Q CA 0.441 56.117 55.803 -0.211 0.000 0.925 399 Q CB 0.778 29.360 28.738 -0.260 0.000 1.065 399 Q HN 0.282 nan 8.270 nan 0.000 0.535 400 M N -1.974 117.506 119.600 -0.200 0.000 3.432 400 M HA 0.366 4.799 4.480 -0.077 0.000 0.390 400 M C -2.593 173.730 176.300 0.038 0.000 1.811 400 M CA -1.471 53.757 55.300 -0.120 0.000 0.536 400 M CB 1.407 33.753 32.600 -0.423 0.000 1.681 400 M HN -0.263 nan 8.290 nan 0.000 0.462 401 P HA -0.139 nan 4.420 nan 0.000 0.220 401 P C 0.286 177.873 177.300 0.478 0.000 1.148 401 P CA 1.419 64.680 63.100 0.269 0.000 0.803 401 P CB -0.068 31.724 31.700 0.153 0.000 0.782 402 D N -0.446 120.134 120.400 0.299 0.000 2.336 402 D HA -0.001 4.593 4.640 -0.077 0.000 0.228 402 D C 0.511 176.956 176.300 0.241 0.000 1.120 402 D CA -0.657 53.492 54.000 0.249 0.000 0.839 402 D CB -0.938 39.973 40.800 0.186 0.000 0.932 402 D HN -0.063 nan 8.370 nan 0.000 0.509 403 V N 0.476 120.556 119.914 0.277 0.000 2.720 403 V HA 0.149 4.223 4.120 -0.077 0.000 0.307 403 V C -0.179 176.036 176.094 0.202 0.000 1.071 403 V CA 0.237 62.701 62.300 0.273 0.000 1.199 403 V CB 0.962 32.901 31.823 0.193 0.000 0.900 403 V HN 0.154 nan 8.190 nan 0.000 0.494 404 V N 6.614 126.634 119.914 0.177 0.000 2.969 404 V HA 0.821 4.895 4.120 -0.077 0.000 0.304 404 V C 0.103 176.250 176.094 0.088 0.000 1.192 404 V CA -0.285 62.080 62.300 0.108 0.000 0.962 404 V CB 2.056 33.924 31.823 0.075 0.000 1.045 404 V HN 1.475 nan 8.190 nan 0.000 0.428 405 A N 3.384 126.237 122.820 0.056 0.000 2.498 405 A HA 0.515 4.789 4.320 -0.077 0.000 0.239 405 A C 1.073 178.667 177.584 0.017 0.000 1.068 405 A CA 0.664 52.721 52.037 0.034 0.000 0.766 405 A CB 0.415 19.419 19.000 0.008 0.000 1.003 405 A HN 1.636 nan 8.150 nan 0.000 0.497 406 T N -1.166 113.395 114.554 0.012 0.000 3.003 406 T HA 0.341 4.645 4.350 -0.077 0.000 0.261 406 T C 0.213 174.907 174.700 -0.010 0.000 1.003 406 T CA 0.502 62.601 62.100 -0.002 0.000 0.917 406 T CB -0.095 68.769 68.868 -0.007 0.000 1.084 406 T HN 0.785 nan 8.240 nan 0.000 0.522 407 E N 0.626 120.820 120.200 -0.010 0.000 2.383 407 E HA 0.358 4.662 4.350 -0.077 0.000 0.275 407 E C -1.120 175.468 176.600 -0.019 0.000 0.918 407 E CA -0.734 55.658 56.400 -0.014 0.000 0.764 407 E CB 1.409 31.101 29.700 -0.012 0.000 1.252 407 E HN 0.011 nan 8.360 nan 0.000 0.449 408 E N 2.723 122.910 120.200 -0.022 0.000 2.437 408 E HA 0.117 4.420 4.350 -0.077 0.000 0.263 408 E C -2.041 174.541 176.600 -0.029 0.000 1.030 408 E CA -1.316 55.069 56.400 -0.026 0.000 0.934 408 E CB 0.133 29.820 29.700 -0.022 0.000 0.943 408 E HN 0.380 nan 8.360 nan 0.000 0.444 409 P HA 0.076 nan 4.420 nan 0.000 0.271 409 P C -0.976 176.302 177.300 -0.037 0.000 1.218 409 P CA -0.213 62.854 63.100 -0.055 0.000 0.780 409 P CB 0.585 32.224 31.700 -0.102 0.000 0.901 410 A N 4.303 127.104 122.820 -0.031 0.000 2.354 410 A HA 0.290 4.564 4.320 -0.077 0.000 0.281 410 A C 0.475 178.048 177.584 -0.019 0.000 1.174 410 A CA -0.466 51.561 52.037 -0.017 0.000 0.828 410 A CB -0.145 18.850 19.000 -0.008 0.000 1.099 410 A HN 0.429 nan 8.150 nan 0.000 0.516 411 R N 1.441 121.940 120.500 -0.002 0.000 2.404 411 R HA 0.383 4.677 4.340 -0.077 0.000 0.291 411 R C -0.521 175.801 176.300 0.036 0.000 1.025 411 R CA -0.826 55.283 56.100 0.015 0.000 0.991 411 R CB 1.171 31.498 30.300 0.046 0.000 1.053 411 R HN 0.665 nan 8.270 nan 0.000 0.479 412 L N 3.245 124.497 121.223 0.048 0.000 2.416 412 L HA 0.125 4.419 4.340 -0.077 0.000 0.272 412 L C -0.618 176.306 176.870 0.091 0.000 1.161 412 L CA -0.166 54.708 54.840 0.056 0.000 0.845 412 L CB 0.588 42.680 42.059 0.055 0.000 1.119 412 L HN 0.435 nan 8.230 nan 0.000 0.464 413 L N 5.490 126.758 121.223 0.076 0.000 2.401 413 L HA 0.456 4.749 4.340 -0.077 0.000 0.283 413 L C -0.257 176.669 176.870 0.092 0.000 1.151 413 L CA 0.819 55.722 54.840 0.105 0.000 0.942 413 L CB -0.451 41.656 42.059 0.079 0.000 1.283 413 L HN 0.751 nan 8.230 nan 0.000 0.442 414 S N 2.747 118.523 115.700 0.127 0.000 2.533 414 S HA 0.264 4.688 4.470 -0.077 0.000 0.271 414 S C 0.216 174.800 174.600 -0.026 0.000 1.143 414 S CA -0.429 57.798 58.200 0.045 0.000 0.891 414 S CB 1.603 64.839 63.200 0.060 0.000 1.105 414 S HN 0.734 nan 8.310 nan 0.000 0.468 415 Q N 2.343 121.961 119.800 -0.304 0.000 2.354 415 Q HA 0.084 4.378 4.340 -0.077 0.000 0.203 415 Q C 0.734 176.710 176.000 -0.041 0.000 0.933 415 Q CA 0.886 56.238 55.803 -0.751 0.000 0.901 415 Q CB -0.053 28.061 28.738 -1.040 0.000 1.007 415 Q HN 0.746 nan 8.270 nan 0.000 0.495 416 F N 0.123 120.014 119.950 -0.098 0.000 2.559 416 F HA 0.390 4.878 4.527 -0.064 0.000 0.286 416 F C -0.013 175.690 175.800 -0.162 0.000 1.108 416 F CA -0.208 57.676 58.000 -0.194 0.000 1.436 416 F CB 0.753 39.602 39.000 -0.252 0.000 1.130 416 F HN -0.138 nan 8.300 nan 0.000 0.584 417 I N 0.382 120.904 120.570 -0.079 0.000 2.436 417 I HA 0.153 4.276 4.170 -0.077 0.000 0.289 417 I C -0.243 175.919 176.117 0.076 0.000 1.010 417 I CA -0.594 60.620 61.300 -0.144 0.000 1.098 417 I CB 1.579 39.520 38.000 -0.098 0.000 1.266 417 I HN -0.054 nan 8.210 nan 0.000 0.434 418 H N 5.762 124.810 119.070 -0.037 0.000 2.855 418 H HA 0.330 4.839 4.556 -0.077 0.000 0.238 418 H C 0.164 175.603 175.328 0.185 0.000 1.847 418 H CA -0.528 55.556 56.048 0.061 0.000 1.368 418 H CB 0.225 29.958 29.762 -0.049 0.000 1.758 418 H HN 0.809 nan 8.280 nan 0.000 0.546 419 G N 3.429 112.326 108.800 0.161 0.000 2.367 419 G HA2 0.435 4.349 3.960 -0.077 0.000 0.314 419 G HA3 0.435 4.349 3.960 -0.077 0.000 0.314 419 G C -0.505 174.394 174.900 -0.002 0.000 1.130 419 G CA -0.606 44.532 45.100 0.065 0.000 0.864 419 G HN 0.491 nan 8.290 nan 0.000 0.486 420 I N 1.621 122.143 120.570 -0.081 0.000 2.378 420 I HA 0.248 4.372 4.170 -0.077 0.000 0.291 420 I C 0.858 176.938 176.117 -0.061 0.000 0.992 420 I CA -0.640 60.583 61.300 -0.128 0.000 1.154 420 I CB 2.399 40.235 38.000 -0.272 0.000 1.315 420 I HN 0.577 nan 8.210 nan 0.000 0.448 421 K N 2.851 123.230 120.400 -0.035 0.000 2.211 421 K HA 0.151 4.425 4.320 -0.077 0.000 0.201 421 K C -0.112 176.481 176.600 -0.011 0.000 1.052 421 K CA 0.838 57.118 56.287 -0.011 0.000 0.973 421 K CB 0.296 32.797 32.500 0.002 0.000 0.766 421 K HN 0.581 nan 8.250 nan 0.000 0.466 422 T N 0.837 115.377 114.554 -0.022 0.000 2.993 422 T HA 0.409 4.712 4.350 -0.077 0.000 0.312 422 T C -1.652 173.032 174.700 -0.026 0.000 1.115 422 T CA -0.693 61.399 62.100 -0.014 0.000 1.027 422 T CB 2.098 70.964 68.868 -0.004 0.000 1.116 422 T HN -0.073 nan 8.240 nan 0.000 0.464 423 L N 4.227 125.441 121.223 -0.016 0.000 2.529 423 L HA 0.470 4.764 4.340 -0.077 0.000 0.258 423 L C -2.877 174.001 176.870 0.013 0.000 1.032 423 L CA -1.661 53.169 54.840 -0.016 0.000 0.899 423 L CB 1.330 43.370 42.059 -0.032 0.000 1.174 423 L HN 0.288 nan 8.230 nan 0.000 0.458 424 P HA 0.216 nan 4.420 nan 0.000 0.265 424 P C -0.972 176.359 177.300 0.051 0.000 1.193 424 P CA 0.099 63.219 63.100 0.033 0.000 0.765 424 P CB 0.914 32.623 31.700 0.014 0.000 0.823 425 V N -0.066 119.906 119.914 0.098 0.000 3.102 425 V HA 0.924 4.997 4.120 -0.077 0.000 0.312 425 V C -0.567 175.624 176.094 0.161 0.000 1.135 425 V CA -0.588 61.799 62.300 0.144 0.000 1.022 425 V CB 2.113 34.054 31.823 0.197 0.000 1.056 425 V HN 0.536 nan 8.190 nan 0.000 0.436 426 T N 1.150 115.802 114.554 0.164 0.000 2.864 426 T HA 0.848 5.151 4.350 -0.077 0.000 0.299 426 T C -1.915 172.902 174.700 0.195 0.000 1.166 426 T CA -0.024 62.069 62.100 -0.011 0.000 1.007 426 T CB 1.762 70.548 68.868 -0.137 0.000 1.219 426 T HN 1.552 nan 8.240 nan 0.000 0.506 427 W N 0.351 121.657 121.300 0.010 0.000 2.959 427 W HA 0.805 5.418 4.660 -0.077 0.000 0.358 427 W C -0.932 175.594 176.519 0.013 0.000 1.228 427 W CA -0.872 56.484 57.345 0.019 0.000 1.183 427 W CB 0.239 29.710 29.460 0.017 0.000 1.467 427 W HN 0.567 nan 8.180 nan 0.000 0.578 428 S N 0.000 115.837 115.700 0.229 0.000 2.498 428 S HA 0.000 4.424 4.470 -0.077 0.000 0.327 428 S CA 0.000 58.274 58.200 0.124 0.000 1.107 428 S CB 0.000 63.266 63.200 0.111 0.000 0.593 428 S HN 0.000 nan 8.310 nan 0.000 0.517