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 3eua_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAKVNREVQ AFLQDLKGKT IDHVFFVACG GSSAIXYPSK YVFDRESKSI DATA SEQUENCE NSDLYSANEF IQRNPVQLGE KSLVILCSHS GNTPETVKAA AFARGKGALT DATA SEQUENCE IAXTFKPESP LAQEAQYVAQ YDWGDEALAI NTNYGVLYQI VFGTLQVLEN DATA SEQUENCE NTKFEQAIEG LDQLQAVYEK ALKQEADNAK QFAKAHEKES IIYTXASGAN DATA SEQUENCE YGVAYSYSIC ILXEXQWIHS HAIHAGEYFH GPFEIIDESV PFIILLGLDE DATA SEQUENCE TRPLEERALT FSKKYGKKLT VLDAASYDFT AIDDSVKGYL APLVLNRVLR DATA SEQUENCE SYADELAEER NHPLSHRRYX WKVEY 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.657 177.584 0.122 0.000 1.274 4 A CA 0.000 52.055 52.037 0.030 0.000 0.836 4 A CB 0.000 19.020 19.000 0.034 0.000 0.831 5 T N 1.589 116.297 114.554 0.258 0.000 2.778 5 T HA -0.016 4.334 4.350 -0.001 0.000 0.269 5 T C 1.937 176.735 174.700 0.162 0.000 1.050 5 T CA 2.176 64.439 62.100 0.273 0.000 1.137 5 T CB -0.449 68.541 68.868 0.203 0.000 0.860 5 T HN 1.002 nan 8.240 nan 0.000 0.468 6 A N 1.443 124.329 122.820 0.111 0.000 2.067 6 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 6 A C 2.124 179.753 177.584 0.074 0.000 1.158 6 A CA 1.126 53.211 52.037 0.080 0.000 0.661 6 A CB -0.302 18.733 19.000 0.058 0.000 0.801 6 A HN 0.483 nan 8.150 nan 0.000 0.452 7 K N -0.548 119.895 120.400 0.071 0.000 2.393 7 K HA 0.206 4.526 4.320 -0.001 0.000 0.193 7 K C -0.301 176.349 176.600 0.083 0.000 1.026 7 K CA -0.127 56.193 56.287 0.056 0.000 1.064 7 K CB 0.423 32.934 32.500 0.019 0.000 0.833 7 K HN 0.255 nan 8.250 nan 0.000 0.521 8 V N 3.211 123.200 119.914 0.125 0.000 2.583 8 V HA -0.024 4.096 4.120 -0.001 0.000 0.287 8 V C 0.420 176.603 176.094 0.148 0.000 1.051 8 V CA -0.998 61.401 62.300 0.165 0.000 1.010 8 V CB 0.838 32.814 31.823 0.256 0.000 0.988 8 V HN 0.361 nan 8.190 nan 0.000 0.478 9 N N 4.828 123.619 118.700 0.153 0.000 2.217 9 N HA -0.068 4.671 4.740 -0.001 0.000 0.268 9 N C 1.262 176.856 175.510 0.140 0.000 1.290 9 N CA 0.607 53.741 53.050 0.141 0.000 0.831 9 N CB 0.376 38.956 38.487 0.155 0.000 1.057 9 N HN 0.585 nan 8.380 nan 0.000 0.481 10 R N 2.992 123.562 120.500 0.117 0.000 2.127 10 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 10 R C 1.341 177.720 176.300 0.132 0.000 1.134 10 R CA 1.817 57.985 56.100 0.113 0.000 0.975 10 R CB 0.040 30.393 30.300 0.090 0.000 0.865 10 R HN 0.725 nan 8.270 nan 0.000 0.447 11 E N -0.134 120.148 120.200 0.137 0.000 2.106 11 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 11 E C 1.998 178.721 176.600 0.205 0.000 0.984 11 E CA 1.081 57.579 56.400 0.164 0.000 0.806 11 E CB 0.041 29.823 29.700 0.138 0.000 0.750 11 E HN 0.071 nan 8.360 nan 0.000 0.458 12 V N 1.555 121.583 119.914 0.190 0.000 2.358 12 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 12 V C 2.240 178.486 176.094 0.254 0.000 1.047 12 V CA 1.782 64.220 62.300 0.230 0.000 1.035 12 V CB -0.495 31.459 31.823 0.219 0.000 0.658 12 V HN 0.261 nan 8.190 nan 0.000 0.452 13 Q N -0.140 119.776 119.800 0.194 0.000 2.084 13 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 13 Q C 2.448 178.521 176.000 0.122 0.000 0.978 13 Q CA 1.814 57.705 55.803 0.148 0.000 0.844 13 Q CB -0.423 28.390 28.738 0.124 0.000 0.898 13 Q HN 0.676 nan 8.270 nan 0.000 0.426 14 A N 0.858 123.771 122.820 0.155 0.000 1.877 14 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 14 A C 1.894 179.567 177.584 0.149 0.000 1.186 14 A CA 1.330 53.464 52.037 0.162 0.000 0.620 14 A CB -0.882 18.247 19.000 0.214 0.000 0.822 14 A HN 0.479 nan 8.150 nan 0.000 0.443 15 F N 0.799 120.733 119.950 -0.027 0.000 2.095 15 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 15 F C 1.844 177.498 175.800 -0.244 0.000 1.104 15 F CA 1.960 59.735 58.000 -0.376 0.000 1.232 15 F CB -0.351 38.410 39.000 -0.400 0.000 0.987 15 F HN 0.144 nan 8.300 nan 0.000 0.475 16 L N -0.022 121.077 121.223 -0.207 0.000 2.083 16 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 16 L C 2.556 179.276 176.870 -0.250 0.000 1.083 16 L CA 1.422 56.083 54.840 -0.298 0.000 0.752 16 L CB -0.902 41.109 42.059 -0.079 0.000 0.899 16 L HN 0.270 nan 8.230 nan 0.000 0.433 17 Q N -0.074 119.646 119.800 -0.134 0.000 2.050 17 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 17 Q C 1.771 177.702 176.000 -0.114 0.000 0.980 17 Q CA 1.705 57.455 55.803 -0.089 0.000 0.840 17 Q CB -0.105 28.622 28.738 -0.018 0.000 0.898 17 Q HN 0.463 nan 8.270 nan 0.000 0.424 18 D N 0.397 120.719 120.400 -0.131 0.000 2.219 18 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 18 D C 1.697 177.875 176.300 -0.204 0.000 0.970 18 D CA 0.485 54.424 54.000 -0.101 0.000 0.851 18 D CB -0.067 40.751 40.800 0.031 0.000 0.943 18 D HN 0.092 nan 8.370 nan 0.000 0.488 19 L N 0.898 121.880 121.223 -0.402 0.000 2.201 19 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 19 L C 0.903 177.641 176.870 -0.221 0.000 1.105 19 L CA 0.887 55.479 54.840 -0.414 0.000 0.775 19 L CB -0.347 41.305 42.059 -0.679 0.000 0.913 19 L HN -0.282 nan 8.230 nan 0.000 0.440 20 K N 0.104 120.397 120.400 -0.179 0.000 2.491 20 K HA 0.342 4.661 4.320 -0.001 0.000 0.279 20 K C 1.257 177.809 176.600 -0.080 0.000 1.026 20 K CA 0.700 56.917 56.287 -0.116 0.000 1.070 20 K CB -0.538 31.905 32.500 -0.096 0.000 0.887 20 K HN 0.889 nan 8.250 nan 0.000 0.481 21 G N 2.595 111.357 108.800 -0.064 0.000 2.199 21 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.254 21 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.254 21 G C 0.127 175.007 174.900 -0.034 0.000 0.982 21 G CA 0.688 45.763 45.100 -0.042 0.000 0.632 21 G HN 0.692 nan 8.290 nan 0.000 0.529 22 K N 1.140 121.513 120.400 -0.046 0.000 2.126 22 K HA 0.508 4.827 4.320 -0.001 0.000 0.257 22 K C 0.579 177.169 176.600 -0.016 0.000 1.007 22 K CA 0.471 56.740 56.287 -0.029 0.000 0.928 22 K CB 0.727 33.203 32.500 -0.040 0.000 1.013 22 K HN 0.320 nan 8.250 nan 0.000 0.473 23 T N -0.002 114.552 114.554 0.001 0.000 2.770 23 T HA 0.457 4.806 4.350 -0.001 0.000 0.297 23 T C -0.213 174.503 174.700 0.026 0.000 0.997 23 T CA -0.851 61.255 62.100 0.010 0.000 0.949 23 T CB 0.133 69.009 68.868 0.013 0.000 0.941 23 T HN 0.188 nan 8.240 nan 0.000 0.457 24 I N 4.494 125.082 120.570 0.030 0.000 2.466 24 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 24 I C -0.002 176.148 176.117 0.054 0.000 1.026 24 I CA -0.940 60.391 61.300 0.052 0.000 1.078 24 I CB 1.933 39.966 38.000 0.056 0.000 1.249 24 I HN 0.867 nan 8.210 nan 0.000 0.429 25 D N 3.173 123.615 120.400 0.070 0.000 2.469 25 D HA 0.101 4.740 4.640 -0.001 0.000 0.213 25 D C 0.146 176.468 176.300 0.037 0.000 1.135 25 D CA 0.210 54.241 54.000 0.051 0.000 0.834 25 D CB 0.162 40.994 40.800 0.053 0.000 1.009 25 D HN 0.602 nan 8.370 nan 0.000 0.507 26 H N -0.840 118.197 119.070 -0.055 0.000 3.026 26 H HA 0.535 5.090 4.556 -0.001 0.000 0.352 26 H C -1.789 173.362 175.328 -0.296 0.000 1.090 26 H CA -0.837 55.091 56.048 -0.200 0.000 1.268 26 H CB 2.016 31.689 29.762 -0.148 0.000 1.816 26 H HN -0.193 nan 8.280 nan 0.000 0.518 27 V N 5.422 125.136 119.914 -0.335 0.000 2.459 27 V HA 0.353 4.473 4.120 -0.001 0.000 0.295 27 V C -0.806 174.855 176.094 -0.721 0.000 1.029 27 V CA -0.495 61.475 62.300 -0.551 0.000 0.874 27 V CB 1.173 32.390 31.823 -1.010 0.000 0.985 27 V HN 0.540 nan 8.190 nan 0.000 0.438 28 F N 4.059 123.772 119.950 -0.395 0.000 2.449 28 F HA 0.598 5.125 4.527 -0.000 0.000 0.342 28 F C -0.340 175.153 175.800 -0.512 0.000 1.127 28 F CA -0.548 57.267 58.000 -0.308 0.000 0.975 28 F CB 1.458 40.385 39.000 -0.122 0.000 1.146 28 F HN 0.306 nan 8.300 nan 0.000 0.444 29 F N 3.558 123.485 119.950 -0.039 0.000 2.350 29 F HA 0.531 5.057 4.527 -0.001 0.000 0.365 29 F C -0.237 175.525 175.800 -0.065 0.000 1.122 29 F CA -0.923 57.032 58.000 -0.074 0.000 1.139 29 F CB 0.876 39.813 39.000 -0.105 0.000 1.220 29 F HN 0.008 nan 8.300 nan 0.000 0.499 30 V N 3.317 123.254 119.914 0.039 0.000 2.483 30 V HA 0.930 5.049 4.120 -0.001 0.000 0.297 30 V C -0.163 175.951 176.094 0.034 0.000 1.027 30 V CA -0.587 61.686 62.300 -0.044 0.000 0.855 30 V CB 1.017 32.594 31.823 -0.410 0.000 0.995 30 V HN 0.924 nan 8.190 nan 0.000 0.424 31 A N 3.461 126.338 122.820 0.094 0.000 2.467 31 A HA 0.837 5.157 4.320 -0.001 0.000 0.301 31 A C -1.381 176.285 177.584 0.136 0.000 1.126 31 A CA -0.457 51.645 52.037 0.109 0.000 0.632 31 A CB 1.281 20.349 19.000 0.114 0.000 1.331 31 A HN 0.729 nan 8.150 nan 0.000 0.482 32 C N -0.350 119.028 119.300 0.130 0.000 2.563 32 C HA 0.815 5.275 4.460 -0.001 0.000 0.314 32 C C 1.480 176.549 174.990 0.131 0.000 1.199 32 C CA 0.427 59.527 59.018 0.137 0.000 1.564 32 C CB 0.491 28.299 27.740 0.113 0.000 2.173 32 C HN 2.513 nan 8.230 nan 0.000 0.485 33 G N 2.670 111.561 108.800 0.152 0.000 2.685 33 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.329 33 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.329 33 G C 1.277 176.236 174.900 0.100 0.000 1.271 33 G CA 0.963 46.129 45.100 0.110 0.000 1.003 33 G HN 1.551 nan 8.290 nan 0.000 0.549 34 G N -0.788 108.027 108.800 0.025 0.000 2.442 34 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.219 34 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.219 34 G C 2.128 177.044 174.900 0.028 0.000 1.141 34 G CA 2.119 47.225 45.100 0.010 0.000 0.763 34 G HN 1.071 nan 8.290 nan 0.000 0.554 35 S N -0.077 115.656 115.700 0.054 0.000 2.428 35 S HA -0.047 4.423 4.470 -0.001 0.000 0.230 35 S C 2.492 177.138 174.600 0.077 0.000 1.014 35 S CA 1.150 59.379 58.200 0.049 0.000 0.957 35 S CB -0.102 63.151 63.200 0.089 0.000 0.784 35 S HN 0.432 nan 8.310 nan 0.000 0.499 36 S N 1.480 117.268 115.700 0.148 0.000 2.377 36 S HA 0.077 4.547 4.470 -0.001 0.000 0.223 36 S C 2.104 176.894 174.600 0.317 0.000 1.030 36 S CA 0.921 59.258 58.200 0.229 0.000 0.970 36 S CB -0.386 62.988 63.200 0.290 0.000 0.830 36 S HN 0.507 nan 8.310 nan 0.000 0.473 37 A N 2.090 125.062 122.820 0.252 0.000 1.940 37 A HA 0.075 4.395 4.320 -0.001 0.000 0.219 37 A C 1.312 178.952 177.584 0.094 0.000 1.176 37 A CA 1.227 53.329 52.037 0.110 0.000 0.631 37 A CB -1.218 17.810 19.000 0.047 0.000 0.814 37 A HN 0.820 nan 8.150 nan 0.000 0.446 41 P HA -0.080 nan 4.420 nan 0.000 0.217 41 P C 1.554 179.027 177.300 0.289 0.000 1.150 41 P CA 2.452 65.725 63.100 0.290 0.000 0.832 41 P CB 0.151 32.034 31.700 0.305 0.000 0.787 42 S N -0.294 115.476 115.700 0.117 0.000 2.402 42 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 42 S C 1.895 176.427 174.600 -0.112 0.000 1.021 42 S CA 1.427 59.646 58.200 0.031 0.000 0.974 42 S CB -0.549 62.554 63.200 -0.161 0.000 0.800 42 S HN 0.122 nan 8.310 nan 0.000 0.484 43 K N 1.179 121.371 120.400 -0.347 0.000 2.057 43 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 43 K C 1.770 178.420 176.600 0.083 0.000 1.050 43 K CA 1.346 57.545 56.287 -0.148 0.000 0.935 43 K CB -0.825 31.526 32.500 -0.248 0.000 0.715 43 K HN 0.419 nan 8.250 nan 0.000 0.439 44 Y N 0.284 120.594 120.300 0.017 0.000 2.181 44 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 44 Y C 1.855 177.771 175.900 0.027 0.000 1.146 44 Y CA 1.835 59.980 58.100 0.076 0.000 1.164 44 Y CB -0.217 38.336 38.460 0.155 0.000 0.982 44 Y HN -0.096 nan 8.280 nan 0.000 0.515 45 V N -0.284 119.662 119.914 0.053 0.000 2.255 45 V HA -0.345 3.774 4.120 -0.001 0.000 0.247 45 V C 2.143 178.060 176.094 -0.295 0.000 1.051 45 V CA 2.237 64.302 62.300 -0.392 0.000 1.018 45 V CB -0.986 30.419 31.823 -0.697 0.000 0.641 45 V HN 0.367 nan 8.190 nan 0.000 0.445 46 F N 0.656 120.490 119.950 -0.193 0.000 2.126 46 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 46 F C 2.319 178.039 175.800 -0.133 0.000 1.096 46 F CA 2.036 59.963 58.000 -0.121 0.000 1.255 46 F CB -0.493 38.511 39.000 0.007 0.000 0.997 46 F HN 0.224 nan 8.300 nan 0.000 0.479 47 D N -0.571 119.839 120.400 0.017 0.000 2.144 47 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 47 D C 2.333 178.546 176.300 -0.144 0.000 0.984 47 D CA 0.977 54.928 54.000 -0.082 0.000 0.834 47 D CB -0.213 40.502 40.800 -0.142 0.000 0.955 47 D HN 0.176 nan 8.370 nan 0.000 0.465 48 R N 0.250 120.629 120.500 -0.202 0.000 2.200 48 R HA 0.052 4.391 4.340 -0.001 0.000 0.208 48 R C 1.475 177.733 176.300 -0.068 0.000 1.033 48 R CA 0.593 56.617 56.100 -0.126 0.000 1.000 48 R CB 0.305 30.574 30.300 -0.052 0.000 0.906 48 R HN 0.242 nan 8.270 nan 0.000 0.462 49 E N -0.279 119.837 120.200 -0.140 0.000 2.364 49 E HA 0.059 4.408 4.350 -0.001 0.000 0.203 49 E C 0.235 176.725 176.600 -0.182 0.000 0.888 49 E CA 0.119 56.426 56.400 -0.156 0.000 0.989 49 E CB 0.282 29.821 29.700 -0.268 0.000 0.985 49 E HN -0.109 nan 8.360 nan 0.000 0.499 50 S N 0.684 116.254 115.700 -0.217 0.000 2.439 50 S HA 0.341 4.811 4.470 -0.001 0.000 0.282 50 S C 0.811 175.372 174.600 -0.065 0.000 1.170 50 S CA 0.346 58.449 58.200 -0.163 0.000 1.054 50 S CB 0.962 64.098 63.200 -0.106 0.000 0.956 50 S HN 0.217 nan 8.310 nan 0.000 0.490 51 K N 2.309 122.675 120.400 -0.056 0.000 2.314 51 K HA 0.113 4.433 4.320 -0.001 0.000 0.198 51 K C 1.743 178.329 176.600 -0.024 0.000 1.045 51 K CA 1.168 57.434 56.287 -0.036 0.000 0.988 51 K CB -0.411 32.069 32.500 -0.032 0.000 0.783 51 K HN 0.901 nan 8.250 nan 0.000 0.484 52 S N -1.081 114.609 115.700 -0.016 0.000 2.666 52 S HA 0.391 4.860 4.470 -0.001 0.000 0.239 52 S C 0.171 174.772 174.600 0.002 0.000 1.031 52 S CA -0.478 57.717 58.200 -0.008 0.000 1.015 52 S CB -0.304 62.892 63.200 -0.006 0.000 0.981 52 S HN 0.305 nan 8.310 nan 0.000 0.547 53 I N 2.985 123.574 120.570 0.032 0.000 2.418 53 I HA 0.376 4.546 4.170 -0.001 0.000 0.287 53 I C -0.508 175.591 176.117 -0.030 0.000 1.008 53 I CA -0.779 60.547 61.300 0.043 0.000 1.104 53 I CB 1.551 39.675 38.000 0.207 0.000 1.264 53 I HN 0.078 nan 8.210 nan 0.000 0.438 54 N N 4.828 123.387 118.700 -0.235 0.000 2.497 54 N HA 0.147 4.886 4.740 -0.001 0.000 0.268 54 N C -0.736 174.432 175.510 -0.570 0.000 1.171 54 N CA 0.087 52.861 53.050 -0.459 0.000 0.948 54 N CB 0.948 38.937 38.487 -0.829 0.000 1.069 54 N HN 0.656 nan 8.380 nan 0.000 0.460 55 S N 2.096 117.558 115.700 -0.397 0.000 2.500 55 S HA 0.583 5.053 4.470 -0.001 0.000 0.301 55 S C -1.057 173.392 174.600 -0.252 0.000 1.092 55 S CA -0.988 56.987 58.200 -0.375 0.000 1.030 55 S CB 2.029 65.108 63.200 -0.202 0.000 1.031 55 S HN 0.514 nan 8.310 nan 0.000 0.483 56 D N 1.057 121.308 120.400 -0.247 0.000 2.645 56 D HA 0.506 5.146 4.640 -0.001 0.000 0.228 56 D C -1.363 174.829 176.300 -0.180 0.000 1.148 56 D CA -0.449 53.429 54.000 -0.203 0.000 0.860 56 D CB 2.498 43.269 40.800 -0.048 0.000 1.548 56 D HN 0.582 nan 8.370 nan 0.000 0.460 57 L N 1.843 122.802 121.223 -0.440 0.000 2.410 57 L HA 0.516 4.856 4.340 -0.001 0.000 0.270 57 L C -1.903 174.641 176.870 -0.542 0.000 0.983 57 L CA -0.449 54.212 54.840 -0.298 0.000 0.822 57 L CB 1.233 43.128 42.059 -0.273 0.000 1.285 57 L HN 0.355 nan 8.230 nan 0.000 0.409 58 Y N 1.657 122.042 120.300 0.142 0.000 2.571 58 Y HA 0.400 4.949 4.550 -0.001 0.000 0.341 58 Y C 0.115 176.097 175.900 0.136 0.000 1.076 58 Y CA -0.737 57.454 58.100 0.153 0.000 1.029 58 Y CB 2.142 40.752 38.460 0.250 0.000 1.308 58 Y HN 0.503 nan 8.280 nan 0.000 0.461 59 S N 0.551 116.444 115.700 0.320 0.000 2.572 59 S HA 0.391 4.860 4.470 -0.001 0.000 0.279 59 S C 1.230 175.972 174.600 0.237 0.000 1.341 59 S CA 0.254 58.598 58.200 0.239 0.000 1.043 59 S CB 0.784 64.109 63.200 0.208 0.000 0.887 59 S HN 0.893 nan 8.310 nan 0.000 0.516 60 A N 4.434 127.362 122.820 0.180 0.000 1.908 60 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 60 A C 2.040 179.722 177.584 0.164 0.000 1.181 60 A CA 1.975 54.117 52.037 0.175 0.000 0.627 60 A CB -0.926 18.149 19.000 0.125 0.000 0.818 60 A HN 0.833 nan 8.150 nan 0.000 0.445 61 N N -0.715 118.046 118.700 0.101 0.000 2.300 61 N HA -0.093 4.647 4.740 -0.001 0.000 0.179 61 N C 1.673 177.181 175.510 -0.003 0.000 1.016 61 N CA 1.315 54.383 53.050 0.029 0.000 0.876 61 N CB -0.181 38.320 38.487 0.023 0.000 0.979 61 N HN 0.579 nan 8.380 nan 0.000 0.432 62 E N -0.086 120.148 120.200 0.057 0.000 2.051 62 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 62 E C 1.756 178.309 176.600 -0.078 0.000 0.991 62 E CA 0.931 57.343 56.400 0.021 0.000 0.799 62 E CB -0.580 29.194 29.700 0.123 0.000 0.748 62 E HN 0.342 nan 8.360 nan 0.000 0.449 63 F N 0.732 120.587 119.950 -0.157 0.000 2.091 63 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 63 F C 1.919 177.518 175.800 -0.336 0.000 1.103 63 F CA 1.914 59.745 58.000 -0.282 0.000 1.228 63 F CB -0.372 38.610 39.000 -0.030 0.000 0.984 63 F HN 0.080 nan 8.300 nan 0.000 0.477 64 I N -0.010 120.293 120.570 -0.445 0.000 2.179 64 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 64 I C 2.422 178.092 176.117 -0.744 0.000 1.088 64 I CA 1.116 61.855 61.300 -0.935 0.000 1.357 64 I CB -0.594 37.008 38.000 -0.663 0.000 1.051 64 I HN 0.203 nan 8.210 nan 0.000 0.409 65 Q N 0.257 119.807 119.800 -0.416 0.000 2.083 65 Q HA -0.155 4.185 4.340 -0.001 0.000 0.198 65 Q C 2.256 178.103 176.000 -0.256 0.000 0.969 65 Q CA 1.242 56.873 55.803 -0.286 0.000 0.838 65 Q CB -0.505 28.129 28.738 -0.173 0.000 0.900 65 Q HN 0.454 nan 8.270 nan 0.000 0.436 66 R N 1.316 121.647 120.500 -0.281 0.000 2.120 66 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 66 R C 0.090 176.229 176.300 -0.268 0.000 1.123 66 R CA 0.803 56.749 56.100 -0.255 0.000 0.975 66 R CB -0.112 29.995 30.300 -0.322 0.000 0.866 66 R HN 0.217 nan 8.270 nan 0.000 0.446 67 N N 0.568 119.043 118.700 -0.375 0.000 2.642 67 N HA -0.098 4.641 4.740 -0.001 0.000 0.269 67 N C -2.663 172.719 175.510 -0.214 0.000 1.073 67 N CA 0.234 53.121 53.050 -0.271 0.000 0.748 67 N CB -0.395 38.017 38.487 -0.124 0.000 0.894 67 N HN 0.181 nan 8.380 nan 0.000 0.548 68 P HA -0.033 nan 4.420 nan 0.000 0.261 68 P C 1.146 178.401 177.300 -0.074 0.000 1.183 68 P CA -0.154 62.882 63.100 -0.106 0.000 0.761 68 P CB 0.947 32.644 31.700 -0.004 0.000 0.785 69 V N 3.660 123.570 119.914 -0.007 0.000 2.720 69 V HA -0.242 3.877 4.120 -0.001 0.000 0.256 69 V C 1.598 177.706 176.094 0.023 0.000 1.082 69 V CA 1.941 64.239 62.300 -0.002 0.000 1.101 69 V CB -0.652 31.180 31.823 0.015 0.000 0.693 69 V HN 0.535 nan 8.190 nan 0.000 0.479 70 Q N -0.506 119.345 119.800 0.085 0.000 2.444 70 Q HA 0.125 4.465 4.340 -0.001 0.000 0.206 70 Q C 0.455 176.511 176.000 0.093 0.000 0.948 70 Q CA -0.227 55.655 55.803 0.132 0.000 0.946 70 Q CB 0.248 29.151 28.738 0.274 0.000 1.027 70 Q HN 0.536 nan 8.270 nan 0.000 0.513 71 L N 0.597 121.804 121.223 -0.026 0.000 2.410 71 L HA 0.370 4.709 4.340 -0.001 0.000 0.273 71 L C 0.273 177.089 176.870 -0.091 0.000 1.144 71 L CA 0.954 55.708 54.840 -0.143 0.000 0.863 71 L CB 0.385 42.187 42.059 -0.429 0.000 1.140 71 L HN 0.102 nan 8.230 nan 0.000 0.463 72 G N 3.353 112.139 108.800 -0.022 0.000 2.450 72 G HA2 0.101 4.061 3.960 -0.001 0.000 0.273 72 G HA3 0.101 4.061 3.960 -0.001 0.000 0.273 72 G C 0.010 174.918 174.900 0.013 0.000 1.221 72 G CA -0.085 44.998 45.100 -0.029 0.000 0.900 72 G HN 0.465 nan 8.290 nan 0.000 0.483 73 E N 0.034 120.241 120.200 0.012 0.000 2.265 73 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 73 E C 1.297 177.927 176.600 0.050 0.000 0.996 73 E CA 0.854 57.269 56.400 0.026 0.000 0.832 73 E CB -0.004 29.706 29.700 0.016 0.000 0.756 73 E HN 0.313 nan 8.360 nan 0.000 0.491 74 K N 0.371 120.810 120.400 0.066 0.000 2.437 74 K HA 0.182 4.502 4.320 -0.001 0.000 0.205 74 K C -0.252 176.419 176.600 0.118 0.000 1.026 74 K CA -0.175 56.160 56.287 0.080 0.000 1.153 74 K CB 1.034 33.579 32.500 0.075 0.000 0.863 74 K HN -0.133 nan 8.250 nan 0.000 0.502 75 S N 1.211 116.994 115.700 0.138 0.000 2.565 75 S HA 0.402 4.872 4.470 -0.001 0.000 0.290 75 S C -0.989 173.711 174.600 0.167 0.000 1.150 75 S CA -0.799 57.525 58.200 0.206 0.000 1.058 75 S CB 1.352 64.727 63.200 0.291 0.000 1.032 75 S HN 0.120 nan 8.310 nan 0.000 0.510 76 L N 3.677 124.992 121.223 0.154 0.000 2.333 76 L HA 0.688 5.028 4.340 -0.001 0.000 0.280 76 L C -1.296 175.625 176.870 0.084 0.000 1.004 76 L CA -0.407 54.501 54.840 0.114 0.000 0.820 76 L CB 1.341 43.447 42.059 0.079 0.000 1.247 76 L HN 0.433 nan 8.230 nan 0.000 0.416 77 V N 6.771 126.726 119.914 0.069 0.000 2.409 77 V HA 0.484 4.604 4.120 -0.001 0.000 0.291 77 V C -0.015 176.044 176.094 -0.058 0.000 1.020 77 V CA -0.427 61.873 62.300 0.001 0.000 0.848 77 V CB 1.561 33.385 31.823 0.003 0.000 0.990 77 V HN 0.612 nan 8.190 nan 0.000 0.430 78 I N 6.340 126.835 120.570 -0.125 0.000 2.339 78 I HA 0.480 4.650 4.170 -0.001 0.000 0.290 78 I C -0.757 175.356 176.117 -0.006 0.000 0.994 78 I CA -0.316 60.946 61.300 -0.064 0.000 1.191 78 I CB 1.440 39.418 38.000 -0.037 0.000 1.343 78 I HN 0.396 nan 8.210 nan 0.000 0.458 79 L N 6.389 127.619 121.223 0.013 0.000 2.319 79 L HA 0.687 5.027 4.340 -0.001 0.000 0.267 79 L C -0.616 176.300 176.870 0.078 0.000 1.011 79 L CA -0.467 54.395 54.840 0.036 0.000 0.818 79 L CB 2.049 44.122 42.059 0.022 0.000 1.316 79 L HN 0.594 nan 8.230 nan 0.000 0.432 80 C N 0.661 120.018 119.300 0.096 0.000 2.782 80 C HA 0.837 5.296 4.460 -0.001 0.000 0.328 80 C C -0.863 174.212 174.990 0.141 0.000 1.145 80 C CA -0.324 58.774 59.018 0.134 0.000 1.358 80 C CB 1.314 29.128 27.740 0.123 0.000 1.841 80 C HN 0.827 nan 8.230 nan 0.000 0.477 81 S N 2.413 118.216 115.700 0.172 0.000 2.592 81 S HA 0.344 4.814 4.470 -0.001 0.000 0.275 81 S C 0.014 174.730 174.600 0.193 0.000 1.169 81 S CA -0.274 58.024 58.200 0.163 0.000 0.958 81 S CB 0.854 64.123 63.200 0.114 0.000 1.095 81 S HN 1.009 nan 8.310 nan 0.000 0.471 82 H N 3.926 123.067 119.070 0.117 0.000 2.270 82 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 82 H C 2.211 177.554 175.328 0.025 0.000 1.077 82 H CA 3.221 59.310 56.048 0.068 0.000 1.294 82 H CB -0.032 29.684 29.762 -0.077 0.000 1.371 82 H HN 0.616 nan 8.280 nan 0.000 0.491 83 S N -1.091 114.665 115.700 0.092 0.000 2.453 83 S HA 0.046 4.516 4.470 -0.001 0.000 0.231 83 S C 1.997 176.597 174.600 -0.000 0.000 1.005 83 S CA 0.810 59.032 58.200 0.035 0.000 0.949 83 S CB -0.392 62.877 63.200 0.116 0.000 0.774 83 S HN 0.896 nan 8.310 nan 0.000 0.510 84 G N 1.489 110.306 108.800 0.028 0.000 2.162 84 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 84 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 84 G C 0.643 175.564 174.900 0.035 0.000 0.976 84 G CA 0.401 45.514 45.100 0.020 0.000 0.655 84 G HN 0.540 nan 8.290 nan 0.000 0.533 85 N N 0.063 118.797 118.700 0.057 0.000 2.282 85 N HA 0.082 4.822 4.740 -0.001 0.000 0.185 85 N C 0.759 176.312 175.510 0.071 0.000 1.099 85 N CA 0.824 53.909 53.050 0.059 0.000 0.878 85 N CB 0.128 38.656 38.487 0.069 0.000 0.993 85 N HN 0.362 nan 8.380 nan 0.000 0.481 86 T N 3.196 117.803 114.554 0.089 0.000 2.666 86 T HA 0.001 4.350 4.350 -0.001 0.000 0.265 86 T C -1.569 173.172 174.700 0.068 0.000 1.009 86 T CA -0.628 61.526 62.100 0.089 0.000 1.238 86 T CB 0.977 69.905 68.868 0.100 0.000 0.969 86 T HN 0.130 nan 8.240 nan 0.000 0.515 87 P HA -0.080 nan 4.420 nan 0.000 0.216 87 P C 1.232 178.558 177.300 0.043 0.000 1.150 87 P CA 0.886 64.008 63.100 0.037 0.000 0.837 87 P CB 0.227 31.936 31.700 0.014 0.000 0.786 88 E N -1.206 119.026 120.200 0.053 0.000 2.106 88 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 88 E C 1.894 178.539 176.600 0.076 0.000 0.984 88 E CA 1.437 57.871 56.400 0.057 0.000 0.806 88 E CB -1.234 28.505 29.700 0.065 0.000 0.750 88 E HN 0.222 nan 8.360 nan 0.000 0.458 89 T N 0.178 114.780 114.554 0.080 0.000 2.857 89 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 89 T C 2.024 176.773 174.700 0.080 0.000 1.048 89 T CA 0.863 63.013 62.100 0.083 0.000 1.139 89 T CB -0.196 68.722 68.868 0.083 0.000 0.874 89 T HN -0.036 nan 8.240 nan 0.000 0.455 90 V N 1.843 121.799 119.914 0.070 0.000 2.295 90 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 90 V C 3.087 179.226 176.094 0.076 0.000 1.049 90 V CA 2.328 64.665 62.300 0.063 0.000 1.024 90 V CB -1.093 30.759 31.823 0.048 0.000 0.648 90 V HN 0.615 nan 8.190 nan 0.000 0.447 91 K N 0.067 120.511 120.400 0.074 0.000 2.097 91 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 91 K C 2.236 178.925 176.600 0.148 0.000 1.049 91 K CA 1.758 58.095 56.287 0.084 0.000 0.933 91 K CB -1.209 31.317 32.500 0.043 0.000 0.717 91 K HN 0.600 nan 8.250 nan 0.000 0.442 92 A N 1.068 123.988 122.820 0.167 0.000 1.933 92 A HA 0.223 4.542 4.320 -0.001 0.000 0.218 92 A C 2.781 180.554 177.584 0.315 0.000 1.175 92 A CA 2.076 54.298 52.037 0.308 0.000 0.628 92 A CB -0.798 18.368 19.000 0.277 0.000 0.814 92 A HN 0.874 nan 8.150 nan 0.000 0.444 93 A N -0.105 122.820 122.820 0.175 0.000 1.877 93 A HA 0.163 4.483 4.320 -0.001 0.000 0.216 93 A C 2.525 180.190 177.584 0.135 0.000 1.186 93 A CA 2.115 54.230 52.037 0.129 0.000 0.620 93 A CB -1.058 17.990 19.000 0.081 0.000 0.822 93 A HN 1.055 nan 8.150 nan 0.000 0.443 94 A N -1.217 121.683 122.820 0.133 0.000 1.902 94 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 94 A C 2.054 179.717 177.584 0.132 0.000 1.181 94 A CA 1.624 53.726 52.037 0.108 0.000 0.623 94 A CB -0.739 18.316 19.000 0.092 0.000 0.818 94 A HN 0.681 nan 8.150 nan 0.000 0.443 95 F N 1.101 121.075 119.950 0.039 0.000 2.069 95 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 95 F C 2.519 178.326 175.800 0.012 0.000 1.113 95 F CA 1.385 59.389 58.000 0.008 0.000 1.214 95 F CB -0.566 38.430 39.000 -0.006 0.000 0.978 95 F HN 0.244 nan 8.300 nan 0.000 0.474 96 A N 0.321 123.192 122.820 0.086 0.000 1.902 96 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 96 A C 2.379 179.924 177.584 -0.065 0.000 1.181 96 A CA 1.705 53.739 52.037 -0.005 0.000 0.623 96 A CB -0.880 18.245 19.000 0.207 0.000 0.818 96 A HN 0.466 nan 8.150 nan 0.000 0.443 97 R N -0.639 119.860 120.500 -0.002 0.000 2.096 97 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 97 R C 2.209 178.477 176.300 -0.052 0.000 1.127 97 R CA 1.431 57.528 56.100 -0.006 0.000 0.968 97 R CB -0.636 29.677 30.300 0.022 0.000 0.861 97 R HN 0.476 nan 8.270 nan 0.000 0.440 98 G N 0.638 109.385 108.800 -0.087 0.000 2.448 98 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 98 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 98 G C 1.086 175.889 174.900 -0.163 0.000 1.127 98 G CA 0.438 45.472 45.100 -0.110 0.000 0.766 98 G HN 0.198 nan 8.290 nan 0.000 0.552 99 K N 0.359 120.611 120.400 -0.247 0.000 2.487 99 K HA 0.139 4.459 4.320 -0.001 0.000 0.192 99 K C 1.637 178.159 176.600 -0.129 0.000 1.027 99 K CA 0.591 56.733 56.287 -0.243 0.000 1.054 99 K CB 0.265 32.542 32.500 -0.373 0.000 0.824 99 K HN 0.382 nan 8.250 nan 0.000 0.510 100 G N 1.042 109.793 108.800 -0.081 0.000 2.157 100 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 100 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 100 G C 0.331 175.231 174.900 0.000 0.000 0.979 100 G CA 0.205 45.286 45.100 -0.031 0.000 0.650 100 G HN 0.518 nan 8.290 nan 0.000 0.529 101 A N -0.286 122.532 122.820 -0.004 0.000 2.386 101 A HA 0.709 5.028 4.320 -0.001 0.000 0.248 101 A C 0.412 178.047 177.584 0.084 0.000 1.082 101 A CA 0.130 52.196 52.037 0.047 0.000 0.789 101 A CB 0.735 19.764 19.000 0.050 0.000 1.025 101 A HN 1.522 nan 8.150 nan 0.000 0.490 102 L N 2.264 123.562 121.223 0.124 0.000 2.319 102 L HA 0.515 4.854 4.340 -0.001 0.000 0.280 102 L C 0.510 177.492 176.870 0.187 0.000 1.099 102 L CA 0.710 55.662 54.840 0.187 0.000 0.828 102 L CB 0.734 42.919 42.059 0.211 0.000 1.150 102 L HN 0.771 nan 8.230 nan 0.000 0.442 103 T N 3.717 118.394 114.554 0.206 0.000 2.841 103 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 103 T C -0.444 174.352 174.700 0.160 0.000 1.000 103 T CA -0.562 61.624 62.100 0.143 0.000 0.977 103 T CB 1.276 70.204 68.868 0.101 0.000 0.979 103 T HN 0.665 nan 8.240 nan 0.000 0.446 104 I N 2.250 122.839 120.570 0.033 0.000 2.499 104 I HA 0.733 4.902 4.170 -0.001 0.000 0.288 104 I C -0.483 175.616 176.117 -0.029 0.000 1.048 104 I CA -0.788 60.479 61.300 -0.056 0.000 1.062 104 I CB 1.323 39.060 38.000 -0.438 0.000 1.238 104 I HN 1.057 nan 8.210 nan 0.000 0.426 108 F N 2.000 121.430 119.950 -0.866 0.000 2.698 108 F HA 0.529 5.056 4.527 -0.001 0.000 0.295 108 F C 0.799 176.312 175.800 -0.479 0.000 1.124 108 F CA 0.364 57.829 58.000 -0.891 0.000 1.426 108 F CB 0.340 38.592 39.000 -1.247 0.000 1.120 108 F HN 0.328 nan 8.300 nan 0.000 0.583 109 K N 2.438 122.611 120.400 -0.378 0.000 2.527 109 K HA 0.244 4.564 4.320 -0.001 0.000 0.240 109 K C -2.071 174.410 176.600 -0.198 0.000 0.989 109 K CA -1.737 54.363 56.287 -0.311 0.000 0.985 109 K CB 1.281 33.651 32.500 -0.217 0.000 1.221 109 K HN -0.093 nan 8.250 nan 0.000 0.458 110 P HA -0.149 nan 4.420 nan 0.000 0.225 110 P C -0.020 177.229 177.300 -0.084 0.000 1.148 110 P CA 1.102 64.133 63.100 -0.116 0.000 0.779 110 P CB 0.338 31.974 31.700 -0.108 0.000 0.780 111 E N 0.041 120.186 120.200 -0.091 0.000 2.444 111 E HA 0.067 4.417 4.350 -0.001 0.000 0.191 111 E C 0.642 177.211 176.600 -0.052 0.000 1.041 111 E CA -0.227 56.134 56.400 -0.065 0.000 0.883 111 E CB 0.081 29.741 29.700 -0.067 0.000 1.024 111 E HN 0.289 nan 8.360 nan 0.000 0.470 112 S N 0.402 116.068 115.700 -0.055 0.000 2.603 112 S HA 0.149 4.619 4.470 -0.001 0.000 0.268 112 S C -1.862 172.727 174.600 -0.018 0.000 1.317 112 S CA -1.298 56.880 58.200 -0.036 0.000 1.012 112 S CB 1.311 64.487 63.200 -0.039 0.000 0.926 112 S HN -0.246 nan 8.310 nan 0.000 0.539 113 P HA -0.124 nan 4.420 nan 0.000 0.216 113 P C 1.616 178.923 177.300 0.012 0.000 1.150 113 P CA 0.579 63.682 63.100 0.004 0.000 0.843 113 P CB -0.045 31.662 31.700 0.011 0.000 0.787 114 L N -0.260 120.973 121.223 0.016 0.000 2.046 114 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 114 L C 2.207 179.088 176.870 0.018 0.000 1.077 114 L CA 2.109 56.965 54.840 0.026 0.000 0.747 114 L CB -1.612 40.469 42.059 0.036 0.000 0.896 114 L HN -0.113 nan 8.230 nan 0.000 0.432 115 A N -1.101 121.721 122.820 0.003 0.000 1.933 115 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 115 A C 2.175 179.756 177.584 -0.005 0.000 1.175 115 A CA 1.836 53.870 52.037 -0.004 0.000 0.628 115 A CB -0.559 18.427 19.000 -0.023 0.000 0.814 115 A HN 0.683 nan 8.150 nan 0.000 0.444 116 Q N -0.791 119.005 119.800 -0.006 0.000 2.119 116 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 116 Q C 1.823 177.823 176.000 -0.001 0.000 0.972 116 Q CA 1.304 57.103 55.803 -0.007 0.000 0.847 116 Q CB -0.079 28.655 28.738 -0.007 0.000 0.903 116 Q HN 0.601 nan 8.270 nan 0.000 0.433 117 E N 0.585 120.792 120.200 0.011 0.000 2.112 117 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 117 E C 0.465 177.079 176.600 0.023 0.000 0.979 117 E CA 0.429 56.842 56.400 0.021 0.000 0.814 117 E CB -0.043 29.679 29.700 0.037 0.000 0.762 117 E HN 0.230 nan 8.360 nan 0.000 0.460 118 A N 1.520 124.356 122.820 0.026 0.000 2.407 118 A HA 0.046 4.366 4.320 -0.001 0.000 0.248 118 A C 1.235 178.828 177.584 0.015 0.000 1.082 118 A CA -0.067 51.992 52.037 0.037 0.000 0.785 118 A CB 0.702 19.730 19.000 0.046 0.000 1.020 118 A HN 0.116 nan 8.150 nan 0.000 0.489 119 Q N 0.405 120.225 119.800 0.032 0.000 2.083 119 Q HA -0.058 4.282 4.340 -0.001 0.000 0.198 119 Q C -0.756 175.115 176.000 -0.216 0.000 0.969 119 Q CA 1.290 57.054 55.803 -0.066 0.000 0.838 119 Q CB -0.012 28.734 28.738 0.013 0.000 0.900 119 Q HN 0.765 nan 8.270 nan 0.000 0.436 120 Y N -0.882 119.449 120.300 0.052 0.000 2.446 120 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 120 Y C -0.838 175.057 175.900 -0.009 0.000 0.984 120 Y CA -1.049 57.078 58.100 0.045 0.000 1.058 120 Y CB 2.210 40.717 38.460 0.079 0.000 1.220 120 Y HN -0.284 nan 8.280 nan 0.000 0.455 121 V N 2.327 122.328 119.914 0.144 0.000 2.588 121 V HA 0.833 4.953 4.120 -0.001 0.000 0.304 121 V C -0.804 175.339 176.094 0.082 0.000 1.042 121 V CA -0.910 61.436 62.300 0.076 0.000 0.877 121 V CB 1.652 33.496 31.823 0.036 0.000 0.996 121 V HN 0.837 nan 8.190 nan 0.000 0.425 122 A N 4.354 127.216 122.820 0.069 0.000 2.332 122 A HA 0.762 5.082 4.320 -0.001 0.000 0.300 122 A C -0.494 177.153 177.584 0.105 0.000 1.153 122 A CA -0.601 51.491 52.037 0.092 0.000 0.764 122 A CB 1.059 20.113 19.000 0.090 0.000 1.174 122 A HN 0.807 nan 8.150 nan 0.000 0.467 123 Q N 0.449 120.297 119.800 0.079 0.000 2.199 123 Q HA 0.627 4.967 4.340 -0.001 0.000 0.232 123 Q C -0.974 175.132 176.000 0.176 0.000 0.969 123 Q CA -0.455 55.367 55.803 0.032 0.000 0.925 123 Q CB 1.389 30.097 28.738 -0.050 0.000 1.198 123 Q HN 0.816 nan 8.270 nan 0.000 0.494 124 Y N -2.565 117.838 120.300 0.172 0.000 2.581 124 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 124 Y C -1.180 174.926 175.900 0.343 0.000 1.036 124 Y CA -1.573 56.664 58.100 0.229 0.000 1.042 124 Y CB 1.151 39.749 38.460 0.231 0.000 1.289 124 Y HN 0.358 nan 8.280 nan 0.000 0.471 125 D N 1.197 121.928 120.400 0.553 0.000 2.277 125 D HA 0.233 4.873 4.640 -0.001 0.000 0.250 125 D C -1.302 175.395 176.300 0.661 0.000 1.032 125 D CA 0.144 54.464 54.000 0.533 0.000 0.947 125 D CB 1.479 42.480 40.800 0.337 0.000 1.159 125 D HN 0.741 nan 8.370 nan 0.000 0.460 126 W N 0.739 122.239 121.300 0.333 0.000 3.167 126 W HA 0.464 5.124 4.660 -0.000 0.000 0.324 126 W C -0.371 176.194 176.519 0.077 0.000 1.230 126 W CA -0.185 57.231 57.345 0.118 0.000 1.184 126 W CB 1.567 30.899 29.460 -0.213 0.000 1.414 126 W HN 0.659 nan 8.180 nan 0.000 0.551 127 G N 3.355 111.875 108.800 -0.467 0.000 2.434 127 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.671 127 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.671 127 G C 0.039 174.827 174.900 -0.186 0.000 1.280 127 G CA -0.078 44.843 45.100 -0.299 0.000 0.975 127 G HN 0.412 nan 8.290 nan 0.000 0.510 128 D N 0.177 120.513 120.400 -0.106 0.000 2.221 128 D HA -0.034 4.605 4.640 -0.001 0.000 0.204 128 D C 2.178 178.465 176.300 -0.022 0.000 0.982 128 D CA 1.695 55.654 54.000 -0.068 0.000 0.857 128 D CB 0.090 40.866 40.800 -0.041 0.000 0.934 128 D HN 0.662 nan 8.370 nan 0.000 0.475 129 E N 0.086 120.293 120.200 0.012 0.000 2.442 129 E HA 0.181 4.530 4.350 -0.001 0.000 0.195 129 E C 0.565 177.195 176.600 0.050 0.000 1.030 129 E CA -0.160 56.261 56.400 0.034 0.000 0.869 129 E CB 0.389 30.122 29.700 0.055 0.000 0.857 129 E HN 0.088 nan 8.360 nan 0.000 0.505 130 A N 1.758 124.611 122.820 0.055 0.000 2.488 130 A HA 0.236 4.555 4.320 -0.001 0.000 0.249 130 A C 0.037 177.661 177.584 0.068 0.000 1.083 130 A CA -0.061 52.030 52.037 0.091 0.000 0.768 130 A CB 0.065 19.140 19.000 0.123 0.000 1.017 130 A HN 0.146 nan 8.150 nan 0.000 0.496 131 L N 2.423 123.684 121.223 0.063 0.000 2.357 131 L HA 0.377 4.716 4.340 -0.001 0.000 0.273 131 L C 1.789 178.666 176.870 0.012 0.000 1.080 131 L CA -0.276 54.573 54.840 0.015 0.000 0.803 131 L CB 1.126 43.184 42.059 -0.003 0.000 1.174 131 L HN 0.894 nan 8.230 nan 0.000 0.443 132 A N 3.122 125.881 122.820 -0.101 0.000 1.915 132 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 132 A C 2.033 179.612 177.584 -0.008 0.000 1.198 132 A CA 2.268 54.225 52.037 -0.132 0.000 0.647 132 A CB -0.792 17.847 19.000 -0.601 0.000 0.825 132 A HN 0.865 nan 8.150 nan 0.000 0.456 133 I N -0.594 119.962 120.570 -0.024 0.000 2.423 133 I HA -0.232 3.937 4.170 -0.001 0.000 0.254 133 I C 1.053 177.229 176.117 0.099 0.000 1.151 133 I CA 1.696 63.017 61.300 0.036 0.000 1.421 133 I CB -0.153 37.852 38.000 0.009 0.000 1.079 133 I HN 0.300 nan 8.210 nan 0.000 0.431 134 N N 0.555 119.321 118.700 0.111 0.000 2.280 134 N HA 0.033 4.772 4.740 -0.001 0.000 0.192 134 N C 0.649 176.302 175.510 0.239 0.000 1.109 134 N CA 0.684 53.835 53.050 0.168 0.000 0.855 134 N CB -0.141 38.439 38.487 0.155 0.000 0.974 134 N HN 0.467 nan 8.380 nan 0.000 0.482 135 T N -0.220 114.458 114.554 0.207 0.000 2.754 135 T HA 0.070 4.419 4.350 -0.001 0.000 0.286 135 T C 1.544 176.306 174.700 0.103 0.000 0.997 135 T CA -0.536 61.699 62.100 0.226 0.000 0.982 135 T CB 0.742 69.731 68.868 0.201 0.000 1.027 135 T HN 0.077 nan 8.240 nan 0.000 0.529 136 N N 0.556 119.126 118.700 -0.216 0.000 2.061 136 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 136 N C 1.531 176.900 175.510 -0.236 0.000 1.030 136 N CA 1.882 54.532 53.050 -0.666 0.000 0.856 136 N CB -1.330 36.433 38.487 -1.206 0.000 1.023 136 N HN 0.745 nan 8.380 nan 0.000 0.424 137 Y N 0.965 121.181 120.300 -0.141 0.000 2.224 137 Y HA 0.029 4.579 4.550 -0.000 0.000 0.289 137 Y C 2.811 178.655 175.900 -0.093 0.000 1.146 137 Y CA 1.441 59.453 58.100 -0.146 0.000 1.182 137 Y CB -0.781 37.602 38.460 -0.128 0.000 0.983 137 Y HN 0.264 nan 8.280 nan 0.000 0.524 138 G N -0.734 108.170 108.800 0.172 0.000 2.433 138 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 138 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 138 G C 1.802 176.829 174.900 0.211 0.000 1.186 138 G CA 1.302 46.512 45.100 0.182 0.000 0.779 138 G HN 0.264 nan 8.290 nan 0.000 0.543 139 V N 0.766 120.791 119.914 0.185 0.000 2.407 139 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 139 V C 2.688 178.913 176.094 0.218 0.000 1.055 139 V CA 1.548 63.973 62.300 0.208 0.000 1.049 139 V CB -0.386 31.575 31.823 0.231 0.000 0.662 139 V HN 0.340 nan 8.190 nan 0.000 0.455 140 L N -0.636 120.691 121.223 0.172 0.000 2.017 140 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 140 L C 2.318 179.414 176.870 0.377 0.000 1.073 140 L CA 2.184 57.142 54.840 0.197 0.000 0.745 140 L CB -1.006 41.094 42.059 0.069 0.000 0.894 140 L HN 0.318 nan 8.230 nan 0.000 0.432 141 Y N 0.315 120.780 120.300 0.275 0.000 2.293 141 Y HA -0.185 4.365 4.550 -0.001 0.000 0.291 141 Y C 2.714 178.864 175.900 0.417 0.000 1.137 141 Y CA 1.153 59.487 58.100 0.390 0.000 1.202 141 Y CB -0.856 37.860 38.460 0.426 0.000 0.990 141 Y HN 0.435 nan 8.280 nan 0.000 0.537 142 Q N -0.274 119.798 119.800 0.454 0.000 2.061 142 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 142 Q C 2.290 178.555 176.000 0.442 0.000 0.984 142 Q CA 1.998 58.037 55.803 0.395 0.000 0.846 142 Q CB -0.354 28.563 28.738 0.298 0.000 0.902 142 Q HN 0.462 nan 8.270 nan 0.000 0.421 143 I N -0.151 120.639 120.570 0.367 0.000 2.179 143 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 143 I C 2.258 178.602 176.117 0.378 0.000 1.088 143 I CA 0.884 62.385 61.300 0.334 0.000 1.357 143 I CB -0.358 37.758 38.000 0.193 0.000 1.051 143 I HN 0.044 nan 8.210 nan 0.000 0.409 144 V N 0.627 120.775 119.914 0.390 0.000 2.261 144 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 144 V C 2.259 178.418 176.094 0.109 0.000 1.047 144 V CA 2.072 64.569 62.300 0.327 0.000 1.015 144 V CB -0.679 31.348 31.823 0.340 0.000 0.642 144 V HN 0.222 nan 8.190 nan 0.000 0.446 145 F N 1.128 121.197 119.950 0.198 0.000 2.234 145 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 145 F C 2.359 178.338 175.800 0.299 0.000 1.087 145 F CA 1.358 59.459 58.000 0.169 0.000 1.340 145 F CB -1.072 38.015 39.000 0.145 0.000 1.031 145 F HN 0.199 nan 8.300 nan 0.000 0.500 146 G N -0.782 108.335 108.800 0.529 0.000 2.421 146 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 146 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 146 G C 1.743 176.691 174.900 0.080 0.000 1.171 146 G CA 1.451 46.690 45.100 0.231 0.000 0.775 146 G HN 0.266 nan 8.290 nan 0.000 0.543 147 T N 1.383 116.040 114.554 0.171 0.000 2.684 147 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 147 T C 2.424 177.141 174.700 0.027 0.000 1.036 147 T CA 0.988 63.163 62.100 0.126 0.000 1.148 147 T CB -0.221 68.815 68.868 0.279 0.000 0.863 147 T HN 0.138 nan 8.240 nan 0.000 0.436 148 L N 0.821 122.023 121.223 -0.034 0.000 2.093 148 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 148 L C 3.013 179.846 176.870 -0.062 0.000 1.085 148 L CA 1.073 55.834 54.840 -0.132 0.000 0.755 148 L CB -0.481 41.407 42.059 -0.286 0.000 0.904 148 L HN 0.223 nan 8.230 nan 0.000 0.435 149 Q N 0.199 119.983 119.800 -0.026 0.000 2.046 149 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 149 Q C 2.260 178.197 176.000 -0.104 0.000 0.975 149 Q CA 1.790 57.555 55.803 -0.064 0.000 0.836 149 Q CB -0.126 28.522 28.738 -0.149 0.000 0.896 149 Q HN 0.359 nan 8.270 nan 0.000 0.428 150 V N 1.118 120.956 119.914 -0.126 0.000 2.358 150 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 150 V C 2.476 178.518 176.094 -0.087 0.000 1.047 150 V CA 1.486 63.711 62.300 -0.124 0.000 1.035 150 V CB -0.443 31.288 31.823 -0.155 0.000 0.658 150 V HN 0.283 nan 8.190 nan 0.000 0.452 151 L N -0.967 120.216 121.223 -0.066 0.000 2.249 151 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 151 L C 1.885 178.731 176.870 -0.038 0.000 1.090 151 L CA 1.074 55.887 54.840 -0.045 0.000 0.802 151 L CB -0.126 41.921 42.059 -0.019 0.000 0.947 151 L HN 0.330 nan 8.230 nan 0.000 0.453 152 E N -1.187 118.985 120.200 -0.046 0.000 2.630 152 E HA 0.041 4.391 4.350 -0.001 0.000 0.218 152 E C -0.278 176.301 176.600 -0.036 0.000 0.977 152 E CA -0.056 56.319 56.400 -0.042 0.000 1.038 152 E CB 0.739 30.405 29.700 -0.056 0.000 1.051 152 E HN 0.266 nan 8.360 nan 0.000 0.487 153 N N 1.960 120.638 118.700 -0.038 0.000 2.725 153 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 153 N C -0.242 175.263 175.510 -0.008 0.000 1.103 153 N CA 0.887 53.921 53.050 -0.026 0.000 0.707 153 N CB -1.914 36.561 38.487 -0.020 0.000 1.043 153 N HN 0.444 nan 8.380 nan 0.000 0.553 154 N N 0.726 119.421 118.700 -0.008 0.000 2.412 154 N HA -0.037 4.703 4.740 -0.001 0.000 0.254 154 N C 1.386 176.937 175.510 0.070 0.000 1.232 154 N CA 1.307 54.369 53.050 0.021 0.000 0.880 154 N CB 0.714 39.205 38.487 0.007 0.000 1.076 154 N HN 0.654 nan 8.380 nan 0.000 0.458 155 T N 0.449 115.050 114.554 0.078 0.000 3.107 155 T HA 0.140 4.489 4.350 -0.001 0.000 0.249 155 T C 1.114 175.887 174.700 0.123 0.000 1.096 155 T CA 0.347 62.501 62.100 0.091 0.000 1.012 155 T CB 0.098 69.002 68.868 0.060 0.000 0.977 155 T HN 0.500 nan 8.240 nan 0.000 0.527 156 K N -0.085 120.416 120.400 0.169 0.000 2.426 156 K HA 0.211 4.531 4.320 -0.001 0.000 0.193 156 K C 1.314 177.966 176.600 0.086 0.000 1.028 156 K CA -0.046 56.328 56.287 0.145 0.000 1.047 156 K CB -0.225 32.418 32.500 0.237 0.000 0.821 156 K HN 0.306 nan 8.250 nan 0.000 0.513 157 F N 3.100 123.079 119.950 0.049 0.000 2.063 157 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 157 F C 2.305 178.073 175.800 -0.054 0.000 1.109 157 F CA 1.957 59.968 58.000 0.018 0.000 1.212 157 F CB -0.111 38.932 39.000 0.071 0.000 0.973 157 F HN 0.088 nan 8.300 nan 0.000 0.480 158 E N -0.498 119.708 120.200 0.011 0.000 2.085 158 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 158 E C 2.034 178.524 176.600 -0.184 0.000 0.994 158 E CA 1.651 57.992 56.400 -0.099 0.000 0.801 158 E CB -0.117 29.605 29.700 0.038 0.000 0.743 158 E HN 0.517 nan 8.360 nan 0.000 0.453 159 Q N -0.001 119.712 119.800 -0.145 0.000 2.230 159 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 159 Q C 1.800 177.651 176.000 -0.247 0.000 0.963 159 Q CA 1.306 57.021 55.803 -0.147 0.000 0.866 159 Q CB -0.133 28.553 28.738 -0.085 0.000 0.931 159 Q HN 0.364 nan 8.270 nan 0.000 0.452 160 A N 0.592 123.157 122.820 -0.426 0.000 1.873 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 160 A C 1.855 179.185 177.584 -0.424 0.000 1.186 160 A CA 1.121 52.779 52.037 -0.631 0.000 0.616 160 A CB -0.436 17.741 19.000 -1.372 0.000 0.823 160 A HN 0.260 nan 8.150 nan 0.000 0.442 161 I N 0.251 120.533 120.570 -0.480 0.000 2.226 161 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 161 I C 2.557 178.547 176.117 -0.211 0.000 1.100 161 I CA 1.550 62.633 61.300 -0.361 0.000 1.374 161 I CB -1.870 35.824 38.000 -0.509 0.000 1.057 161 I HN 0.334 nan 8.210 nan 0.000 0.413 162 E N 0.699 120.782 120.200 -0.194 0.000 2.077 162 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 162 E C 2.343 178.881 176.600 -0.102 0.000 0.989 162 E CA 0.905 57.233 56.400 -0.119 0.000 0.800 162 E CB -1.096 28.548 29.700 -0.093 0.000 0.746 162 E HN 0.748 nan 8.360 nan 0.000 0.452 163 G N 0.677 109.410 108.800 -0.112 0.000 2.421 163 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 163 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 163 G C 1.614 176.474 174.900 -0.066 0.000 1.171 163 G CA 0.932 45.990 45.100 -0.070 0.000 0.775 163 G HN 0.379 nan 8.290 nan 0.000 0.543 164 L N 0.271 121.453 121.223 -0.068 0.000 2.042 164 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 164 L C 2.569 179.381 176.870 -0.096 0.000 1.076 164 L CA 1.463 56.273 54.840 -0.051 0.000 0.749 164 L CB -0.330 41.728 42.059 -0.001 0.000 0.893 164 L HN 0.190 nan 8.230 nan 0.000 0.432 165 D N -0.699 119.649 120.400 -0.088 0.000 2.117 165 D HA -0.190 4.450 4.640 -0.001 0.000 0.197 165 D C 2.189 178.425 176.300 -0.107 0.000 0.987 165 D CA 1.082 55.031 54.000 -0.084 0.000 0.829 165 D CB 0.134 40.894 40.800 -0.065 0.000 0.961 165 D HN 0.173 nan 8.370 nan 0.000 0.460 166 Q N -0.430 119.307 119.800 -0.106 0.000 2.435 166 Q HA -0.014 4.326 4.340 -0.001 0.000 0.207 166 Q C 1.968 177.864 176.000 -0.174 0.000 0.956 166 Q CA 0.105 55.839 55.803 -0.116 0.000 0.917 166 Q CB 0.062 28.747 28.738 -0.087 0.000 0.997 166 Q HN 0.320 nan 8.270 nan 0.000 0.497 167 L N 0.887 121.979 121.223 -0.219 0.000 2.217 167 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 167 L C 2.318 178.854 176.870 -0.556 0.000 1.107 167 L CA 1.404 56.038 54.840 -0.344 0.000 0.783 167 L CB -0.260 41.602 42.059 -0.330 0.000 0.919 167 L HN 0.088 nan 8.230 nan 0.000 0.442 168 Q N -0.375 119.142 119.800 -0.473 0.000 2.124 168 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 168 Q C 2.193 178.057 176.000 -0.226 0.000 0.977 168 Q CA 1.935 57.479 55.803 -0.432 0.000 0.850 168 Q CB -0.321 28.274 28.738 -0.239 0.000 0.901 168 Q HN 0.527 nan 8.270 nan 0.000 0.429 169 A N -0.729 121.984 122.820 -0.179 0.000 1.972 169 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 169 A C 2.209 179.717 177.584 -0.128 0.000 1.169 169 A CA 1.513 53.477 52.037 -0.121 0.000 0.635 169 A CB -0.668 18.269 19.000 -0.104 0.000 0.810 169 A HN 0.267 nan 8.150 nan 0.000 0.446 170 V N -1.208 118.593 119.914 -0.189 0.000 2.295 170 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 170 V C 2.387 178.414 176.094 -0.111 0.000 1.049 170 V CA 1.790 63.954 62.300 -0.227 0.000 1.024 170 V CB -1.167 30.410 31.823 -0.410 0.000 0.648 170 V HN 0.599 nan 8.190 nan 0.000 0.447 171 Y N 0.973 121.125 120.300 -0.247 0.000 2.114 171 Y HA -0.178 4.372 4.550 -0.001 0.000 0.282 171 Y C 2.730 178.509 175.900 -0.201 0.000 1.165 171 Y CA 1.147 59.108 58.100 -0.232 0.000 1.148 171 Y CB -0.807 37.551 38.460 -0.170 0.000 0.972 171 Y HN 0.328 nan 8.280 nan 0.000 0.504 172 E N 0.317 120.530 120.200 0.022 0.000 2.051 172 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 172 E C 2.084 178.651 176.600 -0.055 0.000 0.991 172 E CA 1.123 57.509 56.400 -0.024 0.000 0.799 172 E CB -0.293 29.391 29.700 -0.027 0.000 0.748 172 E HN 0.494 nan 8.360 nan 0.000 0.449 173 K N 0.650 121.009 120.400 -0.070 0.000 2.057 173 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 173 K C 2.213 178.760 176.600 -0.088 0.000 1.050 173 K CA 1.052 57.301 56.287 -0.064 0.000 0.935 173 K CB -0.126 32.340 32.500 -0.056 0.000 0.715 173 K HN 0.037 nan 8.250 nan 0.000 0.439 174 A N 1.603 124.309 122.820 -0.190 0.000 1.902 174 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 174 A C 2.151 179.592 177.584 -0.237 0.000 1.181 174 A CA 1.215 53.031 52.037 -0.369 0.000 0.623 174 A CB -0.650 17.829 19.000 -0.870 0.000 0.818 174 A HN 0.142 nan 8.150 nan 0.000 0.443 175 L N -0.579 120.535 121.223 -0.182 0.000 2.046 175 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 175 L C 2.647 179.484 176.870 -0.056 0.000 1.077 175 L CA 2.021 56.795 54.840 -0.110 0.000 0.747 175 L CB -0.417 41.584 42.059 -0.097 0.000 0.896 175 L HN 0.490 nan 8.230 nan 0.000 0.432 176 K N 0.252 120.624 120.400 -0.048 0.000 2.026 176 K HA -0.271 4.048 4.320 -0.001 0.000 0.208 176 K C 2.214 178.811 176.600 -0.006 0.000 1.048 176 K CA 1.752 58.025 56.287 -0.024 0.000 0.929 176 K CB -0.117 32.370 32.500 -0.022 0.000 0.713 176 K HN 0.276 nan 8.250 nan 0.000 0.439 177 Q N 0.015 119.818 119.800 0.006 0.000 2.226 177 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 177 Q C 0.951 176.990 176.000 0.064 0.000 0.975 177 Q CA 1.330 57.160 55.803 0.045 0.000 0.866 177 Q CB 0.247 29.038 28.738 0.088 0.000 0.915 177 Q HN 0.305 nan 8.270 nan 0.000 0.440 178 E N -0.429 119.808 120.200 0.060 0.000 2.474 178 E HA 0.080 4.430 4.350 -0.001 0.000 0.195 178 E C 1.569 178.176 176.600 0.010 0.000 1.039 178 E CA 0.521 56.978 56.400 0.095 0.000 0.881 178 E CB 0.413 30.227 29.700 0.190 0.000 0.970 178 E HN 0.445 nan 8.360 nan 0.000 0.486 179 A N 1.928 124.740 122.820 -0.014 0.000 1.892 179 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 179 A C 1.740 179.282 177.584 -0.070 0.000 1.188 179 A CA 1.957 53.966 52.037 -0.046 0.000 0.631 179 A CB -0.289 18.693 19.000 -0.030 0.000 0.822 179 A HN 0.059 nan 8.150 nan 0.000 0.447 180 D N -0.177 120.196 120.400 -0.045 0.000 2.149 180 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 180 D C 1.648 177.906 176.300 -0.070 0.000 0.972 180 D CA 1.088 55.062 54.000 -0.043 0.000 0.835 180 D CB -0.469 40.321 40.800 -0.016 0.000 0.966 180 D HN 0.376 nan 8.370 nan 0.000 0.476 181 N N 0.959 119.613 118.700 -0.078 0.000 2.166 181 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 181 N C 1.719 176.988 175.510 -0.402 0.000 1.019 181 N CA 1.184 54.166 53.050 -0.114 0.000 0.856 181 N CB -0.346 38.152 38.487 0.018 0.000 0.993 181 N HN 0.134 nan 8.380 nan 0.000 0.426 182 A N 1.483 123.929 122.820 -0.625 0.000 1.877 182 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 182 A C 2.129 179.552 177.584 -0.267 0.000 1.186 182 A CA 1.379 52.910 52.037 -0.843 0.000 0.620 182 A CB -0.343 18.355 19.000 -0.503 0.000 0.822 182 A HN 0.254 nan 8.150 nan 0.000 0.443 183 K N -0.761 119.548 120.400 -0.151 0.000 2.057 183 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 183 K C 2.392 178.977 176.600 -0.025 0.000 1.049 183 K CA 1.543 57.794 56.287 -0.060 0.000 0.931 183 K CB -0.185 32.287 32.500 -0.047 0.000 0.714 183 K HN 0.679 nan 8.250 nan 0.000 0.440 184 Q N 0.402 120.191 119.800 -0.019 0.000 2.084 184 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 184 Q C 2.001 178.061 176.000 0.101 0.000 0.978 184 Q CA 1.426 57.246 55.803 0.029 0.000 0.844 184 Q CB -0.135 28.625 28.738 0.037 0.000 0.898 184 Q HN 0.299 nan 8.270 nan 0.000 0.426 185 F N 0.710 120.644 119.950 -0.026 0.000 2.095 185 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 185 F C 1.978 177.900 175.800 0.203 0.000 1.104 185 F CA 1.647 59.721 58.000 0.124 0.000 1.232 185 F CB -0.646 38.343 39.000 -0.019 0.000 0.987 185 F HN 0.133 nan 8.300 nan 0.000 0.475 186 A N 0.360 123.144 122.820 -0.059 0.000 1.908 186 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 186 A C 2.245 179.754 177.584 -0.126 0.000 1.181 186 A CA 2.224 54.173 52.037 -0.147 0.000 0.627 186 A CB -1.010 17.981 19.000 -0.015 0.000 0.818 186 A HN 0.354 nan 8.150 nan 0.000 0.445 187 K N -0.672 119.687 120.400 -0.069 0.000 2.057 187 K HA 0.051 4.370 4.320 -0.001 0.000 0.207 187 K C 2.434 178.976 176.600 -0.098 0.000 1.049 187 K CA 1.200 57.448 56.287 -0.065 0.000 0.931 187 K CB -1.186 31.291 32.500 -0.040 0.000 0.714 187 K HN 0.739 nan 8.250 nan 0.000 0.440 188 A N 0.480 123.234 122.820 -0.109 0.000 2.015 188 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 188 A C 1.515 178.811 177.584 -0.481 0.000 1.163 188 A CA 1.560 53.453 52.037 -0.240 0.000 0.646 188 A CB -0.486 18.388 19.000 -0.210 0.000 0.806 188 A HN 0.648 nan 8.150 nan 0.000 0.448 189 H N -1.565 117.331 119.070 -0.290 0.000 2.592 189 H HA 0.219 4.775 4.556 -0.001 0.000 0.279 189 H C 1.458 176.653 175.328 -0.221 0.000 1.089 189 H CA 0.286 56.156 56.048 -0.297 0.000 1.150 189 H CB 0.293 29.711 29.762 -0.573 0.000 1.575 189 H HN 0.642 nan 8.280 nan 0.000 0.547 190 E N 1.798 121.933 120.200 -0.109 0.000 2.097 190 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 190 E C 0.733 177.299 176.600 -0.056 0.000 1.000 190 E CA 1.297 57.649 56.400 -0.079 0.000 0.804 190 E CB 0.208 29.867 29.700 -0.069 0.000 0.740 190 E HN 0.391 nan 8.360 nan 0.000 0.454 191 K N 0.236 120.604 120.400 -0.054 0.000 2.414 191 K HA 0.134 4.454 4.320 -0.001 0.000 0.204 191 K C -0.544 176.047 176.600 -0.015 0.000 1.026 191 K CA -0.238 56.032 56.287 -0.029 0.000 1.108 191 K CB 0.854 33.338 32.500 -0.026 0.000 0.855 191 K HN -0.029 nan 8.250 nan 0.000 0.517 192 E N 1.294 121.485 120.200 -0.015 0.000 2.290 192 E HA -0.007 4.343 4.350 -0.001 0.000 0.277 192 E C 0.822 177.445 176.600 0.039 0.000 1.035 192 E CA 0.104 56.517 56.400 0.021 0.000 0.873 192 E CB 1.525 31.260 29.700 0.058 0.000 1.029 192 E HN 0.180 nan 8.360 nan 0.000 0.419 193 S N 3.162 118.898 115.700 0.061 0.000 2.446 193 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 193 S C 0.990 175.661 174.600 0.119 0.000 1.016 193 S CA 0.064 58.316 58.200 0.086 0.000 0.943 193 S CB 0.351 63.633 63.200 0.136 0.000 0.786 193 S HN 0.531 nan 8.310 nan 0.000 0.508 194 I N 0.344 120.974 120.570 0.099 0.000 2.619 194 I HA 0.590 4.760 4.170 -0.001 0.000 0.292 194 I C -2.027 174.097 176.117 0.012 0.000 1.100 194 I CA -1.473 59.853 61.300 0.043 0.000 1.043 194 I CB 2.000 39.999 38.000 -0.001 0.000 1.239 194 I HN 0.129 nan 8.210 nan 0.000 0.420 195 I N 7.416 127.947 120.570 -0.065 0.000 2.534 195 I HA 0.291 4.461 4.170 -0.001 0.000 0.286 195 I C -1.249 174.777 176.117 -0.152 0.000 1.094 195 I CA -0.469 60.829 61.300 -0.004 0.000 1.055 195 I CB 1.652 39.722 38.000 0.116 0.000 1.225 195 I HN 0.442 nan 8.210 nan 0.000 0.435 196 Y N 3.907 124.053 120.300 -0.257 0.000 2.301 196 Y HA 0.461 5.011 4.550 -0.000 0.000 0.328 196 Y C 1.206 176.956 175.900 -0.250 0.000 1.242 196 Y CA -0.024 57.831 58.100 -0.409 0.000 1.323 196 Y CB 1.433 39.170 38.460 -1.204 0.000 1.266 196 Y HN 0.566 nan 8.280 nan 0.000 0.527 200 S N -1.316 114.336 115.700 -0.080 0.000 2.720 200 S HA 0.904 5.374 4.470 -0.001 0.000 0.287 200 S C 0.922 175.545 174.600 0.039 0.000 1.168 200 S CA 0.415 58.527 58.200 -0.147 0.000 0.832 200 S CB 0.706 63.726 63.200 -0.299 0.000 1.166 200 S HN 2.893 nan 8.310 nan 0.000 0.493 201 G N 1.467 110.355 108.800 0.147 0.000 2.634 201 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.309 201 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.309 201 G C 1.107 175.958 174.900 -0.081 0.000 1.265 201 G CA 1.044 46.172 45.100 0.048 0.000 0.998 201 G HN 2.008 nan 8.290 nan 0.000 0.551 202 A N -0.064 122.431 122.820 -0.540 0.000 2.209 202 A HA 0.164 4.483 4.320 -0.001 0.000 0.212 202 A C 1.895 179.468 177.584 -0.019 0.000 1.158 202 A CA 1.942 53.820 52.037 -0.265 0.000 0.742 202 A CB -0.464 18.317 19.000 -0.365 0.000 0.790 202 A HN 0.710 nan 8.150 nan 0.000 0.472 203 N N -2.279 116.406 118.700 -0.025 0.000 2.299 203 N HA 0.047 4.787 4.740 -0.001 0.000 0.187 203 N C 1.223 176.754 175.510 0.034 0.000 1.099 203 N CA 0.224 53.269 53.050 -0.008 0.000 0.867 203 N CB -0.221 38.235 38.487 -0.053 0.000 0.974 203 N HN 0.542 nan 8.380 nan 0.000 0.477 204 Y N 1.735 122.052 120.300 0.027 0.000 2.181 204 Y HA -0.072 4.478 4.550 -0.001 0.000 0.288 204 Y C 2.304 178.188 175.900 -0.025 0.000 1.146 204 Y CA 1.635 59.769 58.100 0.058 0.000 1.164 204 Y CB -0.617 37.958 38.460 0.193 0.000 0.982 204 Y HN 0.041 nan 8.280 nan 0.000 0.515 205 G N -0.803 107.889 108.800 -0.179 0.000 2.448 205 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 205 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 205 G C 1.663 176.418 174.900 -0.241 0.000 1.127 205 G CA 1.205 45.984 45.100 -0.533 0.000 0.766 205 G HN 0.373 nan 8.290 nan 0.000 0.552 206 V N 1.399 121.242 119.914 -0.119 0.000 2.358 206 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 206 V C 3.286 179.310 176.094 -0.117 0.000 1.047 206 V CA 1.976 64.229 62.300 -0.078 0.000 1.035 206 V CB -0.831 30.935 31.823 -0.094 0.000 0.658 206 V HN 0.462 nan 8.190 nan 0.000 0.452 207 A N -0.708 121.999 122.820 -0.188 0.000 1.877 207 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 207 A C 2.190 179.674 177.584 -0.165 0.000 1.186 207 A CA 2.081 54.012 52.037 -0.177 0.000 0.620 207 A CB -0.840 18.037 19.000 -0.204 0.000 0.822 207 A HN 0.619 nan 8.150 nan 0.000 0.443 208 Y N 0.786 120.789 120.300 -0.495 0.000 2.128 208 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 208 Y C 2.899 178.678 175.900 -0.202 0.000 1.154 208 Y CA 1.830 59.688 58.100 -0.403 0.000 1.149 208 Y CB -0.667 37.422 38.460 -0.619 0.000 0.976 208 Y HN 0.299 nan 8.280 nan 0.000 0.505 209 S N -1.043 114.519 115.700 -0.230 0.000 2.368 209 S HA -0.268 4.201 4.470 -0.001 0.000 0.225 209 S C 1.964 176.472 174.600 -0.153 0.000 1.030 209 S CA 1.448 59.519 58.200 -0.217 0.000 0.999 209 S CB -0.901 62.261 63.200 -0.064 0.000 0.844 209 S HN 0.654 nan 8.310 nan 0.000 0.459 210 Y N 1.900 122.084 120.300 -0.193 0.000 2.181 210 Y HA -0.095 4.454 4.550 -0.000 0.000 0.288 210 Y C 2.736 178.541 175.900 -0.158 0.000 1.146 210 Y CA 1.768 59.773 58.100 -0.159 0.000 1.164 210 Y CB -0.555 37.809 38.460 -0.160 0.000 0.982 210 Y HN 0.270 nan 8.280 nan 0.000 0.515 211 S N 0.216 115.881 115.700 -0.058 0.000 2.345 211 S HA -0.176 4.294 4.470 -0.001 0.000 0.220 211 S C 2.035 176.517 174.600 -0.197 0.000 1.031 211 S CA 1.743 59.882 58.200 -0.103 0.000 0.996 211 S CB -0.637 62.534 63.200 -0.048 0.000 0.882 211 S HN 0.637 nan 8.310 nan 0.000 0.445 212 I N -1.164 119.214 120.570 -0.319 0.000 2.584 212 I HA 0.020 4.189 4.170 -0.001 0.000 0.255 212 I C 1.941 177.915 176.117 -0.238 0.000 1.145 212 I CA 0.844 61.956 61.300 -0.313 0.000 1.462 212 I CB -0.497 37.203 38.000 -0.500 0.000 1.102 212 I HN 0.240 nan 8.210 nan 0.000 0.433 213 C N 0.789 119.940 119.300 -0.247 0.000 2.684 213 C HA 0.235 4.695 4.460 -0.001 0.000 0.283 213 C C 2.744 177.607 174.990 -0.211 0.000 1.346 213 C CA -0.097 58.809 59.018 -0.187 0.000 1.707 213 C CB -0.286 27.363 27.740 -0.151 0.000 2.137 213 C HN 0.437 nan 8.230 nan 0.000 0.544 214 I N 1.415 121.791 120.570 -0.324 0.000 2.163 214 I HA -0.023 4.147 4.170 -0.001 0.000 0.240 214 I C 1.402 177.292 176.117 -0.380 0.000 1.081 214 I CA 1.458 62.499 61.300 -0.431 0.000 1.353 214 I CB -1.321 36.145 38.000 -0.890 0.000 1.054 214 I HN 0.273 nan 8.210 nan 0.000 0.407 220 W N 0.937 122.039 121.300 -0.331 0.000 5.770 220 W HA -0.206 4.453 4.660 -0.001 0.000 0.389 220 W C -0.234 176.099 176.519 -0.311 0.000 1.469 220 W CA 0.464 57.662 57.345 -0.245 0.000 0.975 220 W CB -2.673 26.712 29.460 -0.125 0.000 2.622 220 W HN 0.101 nan 8.180 nan 0.000 1.500 221 I N 1.059 121.560 120.570 -0.115 0.000 2.404 221 I HA 0.186 4.356 4.170 -0.001 0.000 0.293 221 I C 1.245 177.255 176.117 -0.178 0.000 0.992 221 I CA -1.038 60.162 61.300 -0.166 0.000 1.149 221 I CB 1.006 38.941 38.000 -0.109 0.000 1.315 221 I HN -0.157 nan 8.210 nan 0.000 0.446 222 H N 3.952 122.994 119.070 -0.047 0.000 2.897 222 H HA 0.250 4.806 4.556 -0.001 0.000 0.347 222 H C -0.047 175.189 175.328 -0.153 0.000 1.068 222 H CA 0.312 56.306 56.048 -0.091 0.000 1.426 222 H CB 1.411 31.116 29.762 -0.094 0.000 1.410 222 H HN 0.528 nan 8.280 nan 0.000 0.597 223 S N 0.792 116.466 115.700 -0.043 0.000 2.688 223 S HA 0.422 4.892 4.470 -0.001 0.000 0.275 223 S C -1.667 172.890 174.600 -0.071 0.000 1.175 223 S CA -0.667 57.449 58.200 -0.141 0.000 0.818 223 S CB 1.969 65.122 63.200 -0.078 0.000 1.157 223 S HN 0.876 nan 8.310 nan 0.000 0.482 224 H N -0.596 118.389 119.070 -0.143 0.000 3.156 224 H HA 0.507 5.063 4.556 -0.001 0.000 0.319 224 H C -1.360 174.064 175.328 0.160 0.000 1.067 224 H CA -0.395 55.686 56.048 0.055 0.000 1.417 224 H CB 0.946 30.795 29.762 0.145 0.000 2.050 224 H HN 0.789 nan 8.280 nan 0.000 0.473 225 A N 6.512 129.607 122.820 0.458 0.000 2.294 225 A HA 0.387 4.707 4.320 -0.001 0.000 0.316 225 A C -0.283 177.520 177.584 0.364 0.000 1.359 225 A CA -0.625 51.581 52.037 0.282 0.000 0.956 225 A CB -0.091 18.971 19.000 0.103 0.000 1.155 225 A HN 0.452 nan 8.150 nan 0.000 0.544 226 I N 3.463 124.157 120.570 0.206 0.000 2.395 226 I HA 0.109 4.278 4.170 -0.001 0.000 0.289 226 I C 0.874 177.176 176.117 0.308 0.000 1.023 226 I CA -0.096 61.305 61.300 0.168 0.000 1.350 226 I CB 0.491 38.565 38.000 0.124 0.000 1.409 226 I HN 0.671 nan 8.210 nan 0.000 0.507 227 H N 6.133 125.315 119.070 0.188 0.000 2.803 227 H HA 0.175 4.731 4.556 -0.001 0.000 0.330 227 H C 0.801 176.162 175.328 0.055 0.000 1.057 227 H CA 0.185 56.273 56.048 0.067 0.000 1.458 227 H CB 1.485 31.133 29.762 -0.191 0.000 1.470 227 H HN 0.764 nan 8.280 nan 0.000 0.560 228 A N 4.497 127.071 122.820 -0.409 0.000 1.978 228 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 228 A C 2.364 179.934 177.584 -0.024 0.000 1.170 228 A CA 1.608 53.496 52.037 -0.248 0.000 0.636 228 A CB -0.839 18.015 19.000 -0.243 0.000 0.810 228 A HN 0.855 nan 8.150 nan 0.000 0.448 229 G N -0.789 108.067 108.800 0.093 0.000 2.404 229 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.214 229 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.214 229 G C 1.351 176.483 174.900 0.387 0.000 1.189 229 G CA 0.726 46.039 45.100 0.356 0.000 0.789 229 G HN 0.443 nan 8.290 nan 0.000 0.533 230 E N 0.136 120.585 120.200 0.416 0.000 2.160 230 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 230 E C 1.925 178.623 176.600 0.164 0.000 0.991 230 E CA 0.710 57.270 56.400 0.268 0.000 0.810 230 E CB -0.431 29.384 29.700 0.193 0.000 0.742 230 E HN 0.526 nan 8.360 nan 0.000 0.466 231 Y N 0.800 121.035 120.300 -0.108 0.000 2.096 231 Y HA -0.281 4.268 4.550 -0.001 0.000 0.278 231 Y C 1.704 177.156 175.900 -0.747 0.000 1.192 231 Y CA 1.658 59.525 58.100 -0.388 0.000 1.143 231 Y CB -0.601 37.492 38.460 -0.612 0.000 0.963 231 Y HN -0.045 nan 8.280 nan 0.000 0.505 232 F N -1.058 118.469 119.950 -0.705 0.000 2.804 232 F HA 0.015 4.542 4.527 -0.001 0.000 0.303 232 F C 1.205 176.044 175.800 -1.603 0.000 1.154 232 F CA 0.626 57.649 58.000 -1.628 0.000 1.401 232 F CB -0.216 38.077 39.000 -1.178 0.000 1.106 232 F HN 0.215 nan 8.300 nan 0.000 0.568 233 H N -1.526 117.340 119.070 -0.340 0.000 2.510 233 H HA 0.495 5.051 4.556 -0.001 0.000 0.266 233 H C 1.458 176.785 175.328 -0.002 0.000 1.146 233 H CA 0.637 56.619 56.048 -0.111 0.000 0.993 233 H CB 0.572 30.305 29.762 -0.049 0.000 1.727 233 H HN 0.329 nan 8.280 nan 0.000 0.590 234 G N 1.021 109.870 108.800 0.081 0.000 4.386 234 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.185 234 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.185 234 G C -1.499 173.505 174.900 0.172 0.000 1.725 234 G CA -0.289 44.912 45.100 0.168 0.000 0.941 234 G HN 0.083 nan 8.290 nan 0.000 0.315 235 P HA -0.023 nan 4.420 nan 0.000 0.217 235 P C 1.881 179.186 177.300 0.009 0.000 1.148 235 P CA 1.640 64.792 63.100 0.086 0.000 0.828 235 P CB -0.331 31.442 31.700 0.123 0.000 0.783 236 F N 0.490 120.060 119.950 -0.633 0.000 2.307 236 F HA -0.092 4.435 4.527 -0.001 0.000 0.301 236 F C 1.508 177.096 175.800 -0.352 0.000 1.076 236 F CA 0.815 58.252 58.000 -0.938 0.000 1.383 236 F CB -1.710 36.210 39.000 -1.800 0.000 1.055 236 F HN -0.100 nan 8.300 nan 0.000 0.526 237 E N 0.754 120.712 120.200 -0.402 0.000 2.265 237 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 237 E C 2.152 178.665 176.600 -0.145 0.000 0.996 237 E CA 0.920 57.096 56.400 -0.374 0.000 0.832 237 E CB -0.491 29.062 29.700 -0.246 0.000 0.756 237 E HN 0.531 nan 8.360 nan 0.000 0.491 238 I N 0.861 121.402 120.570 -0.048 0.000 2.761 238 I HA -0.040 4.130 4.170 -0.001 0.000 0.261 238 I C 1.110 177.281 176.117 0.090 0.000 1.198 238 I CA 0.221 61.544 61.300 0.038 0.000 1.482 238 I CB 0.157 38.190 38.000 0.054 0.000 1.100 238 I HN -0.054 nan 8.210 nan 0.000 0.445 239 I N 1.244 121.865 120.570 0.085 0.000 2.575 239 I HA 0.119 4.288 4.170 -0.001 0.000 0.285 239 I C -0.360 175.812 176.117 0.091 0.000 1.085 239 I CA 0.009 61.394 61.300 0.142 0.000 1.403 239 I CB 0.225 38.268 38.000 0.072 0.000 1.409 239 I HN 0.305 nan 8.210 nan 0.000 0.557 240 D N 3.427 123.900 120.400 0.123 0.000 2.768 240 D HA 0.115 4.754 4.640 -0.001 0.000 0.327 240 D C -0.079 176.281 176.300 0.101 0.000 1.302 240 D CA -0.530 53.525 54.000 0.091 0.000 0.897 240 D CB 0.501 41.343 40.800 0.070 0.000 1.420 240 D HN 0.461 nan 8.370 nan 0.000 0.494 241 E N -0.716 119.527 120.200 0.072 0.000 2.338 241 E HA -0.075 4.275 4.350 -0.001 0.000 0.197 241 E C 1.119 177.769 176.600 0.084 0.000 1.007 241 E CA 1.298 57.736 56.400 0.065 0.000 0.849 241 E CB -0.030 29.691 29.700 0.034 0.000 0.774 241 E HN 0.475 nan 8.360 nan 0.000 0.506 242 S N -0.327 115.430 115.700 0.095 0.000 2.535 242 S HA 0.068 4.538 4.470 -0.001 0.000 0.214 242 S C 0.724 175.412 174.600 0.146 0.000 0.980 242 S CA -0.418 57.840 58.200 0.097 0.000 0.907 242 S CB 0.359 63.605 63.200 0.077 0.000 0.790 242 S HN -0.101 nan 8.310 nan 0.000 0.510 243 V N 4.239 124.280 119.914 0.211 0.000 2.368 243 V HA 0.393 4.513 4.120 -0.001 0.000 0.266 243 V C -2.561 173.763 176.094 0.383 0.000 1.045 243 V CA -1.948 60.534 62.300 0.304 0.000 0.899 243 V CB 0.605 32.659 31.823 0.384 0.000 1.006 243 V HN 0.229 nan 8.190 nan 0.000 0.470 244 P HA 0.331 nan 4.420 nan 0.000 0.276 244 P C -0.941 176.567 177.300 0.347 0.000 1.235 244 P CA 0.032 63.357 63.100 0.376 0.000 0.772 244 P CB 0.260 32.194 31.700 0.389 0.000 0.871 245 F N 2.627 122.739 119.950 0.270 0.000 2.518 245 F HA 0.456 4.983 4.527 -0.000 0.000 0.323 245 F C 0.184 176.062 175.800 0.131 0.000 1.129 245 F CA -0.600 57.522 58.000 0.204 0.000 0.920 245 F CB 1.327 40.400 39.000 0.121 0.000 1.160 245 F HN 0.106 nan 8.300 nan 0.000 0.440 246 I N 5.461 126.144 120.570 0.189 0.000 2.321 246 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 246 I C -0.605 175.524 176.117 0.021 0.000 0.998 246 I CA -0.286 61.029 61.300 0.025 0.000 1.227 246 I CB 0.969 38.875 38.000 -0.156 0.000 1.368 246 I HN 0.389 nan 8.210 nan 0.000 0.466 247 I N 7.412 127.972 120.570 -0.016 0.000 2.406 247 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 247 I C -0.606 175.446 176.117 -0.107 0.000 0.999 247 I CA -0.591 60.683 61.300 -0.043 0.000 1.124 247 I CB 1.666 39.648 38.000 -0.029 0.000 1.289 247 I HN 0.323 nan 8.210 nan 0.000 0.441 248 L N 7.080 128.232 121.223 -0.118 0.000 2.307 248 L HA 0.556 4.896 4.340 -0.001 0.000 0.284 248 L C -1.017 175.785 176.870 -0.113 0.000 1.023 248 L CA -0.786 53.973 54.840 -0.134 0.000 0.810 248 L CB 1.581 43.554 42.059 -0.144 0.000 1.231 248 L HN 0.380 nan 8.230 nan 0.000 0.423 249 L N 2.696 123.849 121.223 -0.118 0.000 2.349 249 L HA 0.671 5.011 4.340 -0.001 0.000 0.278 249 L C 0.582 177.378 176.870 -0.123 0.000 0.996 249 L CA 0.088 54.861 54.840 -0.111 0.000 0.825 249 L CB 1.683 43.678 42.059 -0.108 0.000 1.243 249 L HN 0.640 nan 8.230 nan 0.000 0.412 250 G N 2.400 111.129 108.800 -0.118 0.000 2.606 250 G HA2 0.604 4.563 3.960 -0.001 0.000 0.262 250 G HA3 0.604 4.563 3.960 -0.001 0.000 0.262 250 G C 0.214 175.013 174.900 -0.168 0.000 1.394 250 G CA -0.518 44.501 45.100 -0.135 0.000 1.044 250 G HN 0.488 nan 8.290 nan 0.000 0.553 251 L N 0.341 121.442 121.223 -0.204 0.000 3.122 251 L HA 0.251 4.590 4.340 -0.001 0.000 0.274 251 L C -0.002 176.762 176.870 -0.176 0.000 1.222 251 L CA -0.343 54.359 54.840 -0.229 0.000 1.028 251 L CB 0.161 41.990 42.059 -0.383 0.000 1.386 251 L HN 0.586 nan 8.230 nan 0.000 0.578 252 D N -1.402 118.913 120.400 -0.141 0.000 2.478 252 D HA 0.054 4.694 4.640 -0.001 0.000 0.269 252 D C 0.865 177.159 176.300 -0.010 0.000 1.232 252 D CA -0.431 53.517 54.000 -0.085 0.000 1.059 252 D CB 0.808 41.508 40.800 -0.165 0.000 1.104 252 D HN -0.170 nan 8.370 nan 0.000 0.566 253 E N -1.441 118.821 120.200 0.105 0.000 2.265 253 E HA -0.078 4.271 4.350 -0.001 0.000 0.196 253 E C 1.585 178.242 176.600 0.095 0.000 0.996 253 E CA 1.679 58.143 56.400 0.107 0.000 0.832 253 E CB -0.464 29.334 29.700 0.164 0.000 0.756 253 E HN 0.683 nan 8.360 nan 0.000 0.491 254 T N -2.391 112.224 114.554 0.101 0.000 3.107 254 T HA 0.098 4.448 4.350 -0.001 0.000 0.249 254 T C 1.631 176.341 174.700 0.016 0.000 1.096 254 T CA -0.132 62.015 62.100 0.079 0.000 1.012 254 T CB 0.077 69.015 68.868 0.117 0.000 0.977 254 T HN 0.035 nan 8.240 nan 0.000 0.527 255 R N 1.798 122.290 120.500 -0.014 0.000 2.133 255 R HA -0.077 4.263 4.340 -0.001 0.000 0.247 255 R C -0.937 175.353 176.300 -0.017 0.000 1.151 255 R CA 1.766 57.843 56.100 -0.037 0.000 0.971 255 R CB -1.239 29.027 30.300 -0.057 0.000 0.866 255 R HN 0.360 nan 8.270 nan 0.000 0.447 256 P HA -0.151 nan 4.420 nan 0.000 0.217 256 P C 0.974 178.290 177.300 0.027 0.000 1.148 256 P CA 1.049 64.155 63.100 0.010 0.000 0.828 256 P CB -0.014 31.694 31.700 0.014 0.000 0.783 257 L N -0.354 120.889 121.223 0.034 0.000 2.046 257 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 257 L C 2.278 179.173 176.870 0.042 0.000 1.077 257 L CA 1.849 56.723 54.840 0.057 0.000 0.747 257 L CB -1.572 40.509 42.059 0.037 0.000 0.896 257 L HN 0.042 nan 8.230 nan 0.000 0.432 258 E N -0.578 119.614 120.200 -0.014 0.000 2.072 258 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 258 E C 2.087 178.683 176.600 -0.007 0.000 0.985 258 E CA 1.134 57.508 56.400 -0.043 0.000 0.801 258 E CB -0.122 29.537 29.700 -0.068 0.000 0.750 258 E HN 0.555 nan 8.360 nan 0.000 0.452 259 E N 0.692 120.896 120.200 0.007 0.000 2.077 259 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 259 E C 2.189 178.834 176.600 0.076 0.000 0.989 259 E CA 0.725 57.138 56.400 0.022 0.000 0.800 259 E CB -0.089 29.615 29.700 0.008 0.000 0.746 259 E HN 0.099 nan 8.360 nan 0.000 0.452 260 R N 0.713 121.280 120.500 0.110 0.000 2.075 260 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 260 R C 2.284 178.834 176.300 0.418 0.000 1.126 260 R CA 1.246 57.455 56.100 0.180 0.000 0.963 260 R CB -0.189 30.169 30.300 0.096 0.000 0.858 260 R HN 0.143 nan 8.270 nan 0.000 0.435 261 A N 1.288 124.335 122.820 0.378 0.000 1.902 261 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 261 A C 2.040 179.705 177.584 0.136 0.000 1.181 261 A CA 1.284 53.439 52.037 0.197 0.000 0.623 261 A CB -0.626 18.239 19.000 -0.225 0.000 0.818 261 A HN 0.385 nan 8.150 nan 0.000 0.443 262 L N -0.180 121.084 121.223 0.068 0.000 2.017 262 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 262 L C 2.450 179.388 176.870 0.113 0.000 1.073 262 L CA 2.854 57.720 54.840 0.043 0.000 0.745 262 L CB -1.240 40.824 42.059 0.009 0.000 0.894 262 L HN 0.381 nan 8.230 nan 0.000 0.432 263 T N -0.352 114.297 114.554 0.158 0.000 2.635 263 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 263 T C 1.645 176.485 174.700 0.234 0.000 1.040 263 T CA 2.158 64.353 62.100 0.158 0.000 1.156 263 T CB -0.657 68.302 68.868 0.151 0.000 0.863 263 T HN 0.427 nan 8.240 nan 0.000 0.430 264 F N 1.989 122.099 119.950 0.267 0.000 2.102 264 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 264 F C 2.579 178.561 175.800 0.303 0.000 1.105 264 F CA 1.436 59.667 58.000 0.385 0.000 1.239 264 F CB -0.510 38.875 39.000 0.641 0.000 0.991 264 F HN 0.044 nan 8.300 nan 0.000 0.474 265 S N 0.370 116.252 115.700 0.303 0.000 2.383 265 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 265 S C 1.877 176.453 174.600 -0.040 0.000 1.030 265 S CA 1.413 59.656 58.200 0.072 0.000 1.002 265 S CB -0.384 62.793 63.200 -0.039 0.000 0.829 265 S HN 0.405 nan 8.310 nan 0.000 0.467 266 K N 0.956 121.339 120.400 -0.028 0.000 2.211 266 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 266 K C 2.190 178.694 176.600 -0.161 0.000 1.050 266 K CA 0.812 57.061 56.287 -0.063 0.000 0.945 266 K CB -0.069 32.411 32.500 -0.032 0.000 0.732 266 K HN 0.269 nan 8.250 nan 0.000 0.451 267 K N -0.074 120.160 120.400 -0.278 0.000 2.098 267 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 267 K C 1.194 177.299 176.600 -0.826 0.000 1.051 267 K CA 1.115 57.066 56.287 -0.560 0.000 0.957 267 K CB 0.167 32.240 32.500 -0.711 0.000 0.738 267 K HN 0.062 nan 8.250 nan 0.000 0.447 268 Y N -0.531 119.551 120.300 -0.364 0.000 2.458 268 Y HA 0.304 4.854 4.550 -0.001 0.000 0.254 268 Y C 1.121 176.913 175.900 -0.180 0.000 1.120 268 Y CA -0.050 57.855 58.100 -0.326 0.000 1.282 268 Y CB 0.817 38.935 38.460 -0.570 0.000 1.109 268 Y HN 0.045 nan 8.280 nan 0.000 0.526 269 G N -0.310 108.462 108.800 -0.046 0.000 2.753 269 G HA2 0.479 4.439 3.960 -0.001 0.000 0.285 269 G HA3 0.479 4.439 3.960 -0.001 0.000 0.285 269 G C 0.268 175.173 174.900 0.008 0.000 1.344 269 G CA -0.326 44.785 45.100 0.018 0.000 1.050 269 G HN 0.083 nan 8.290 nan 0.000 0.532 270 K N -1.733 118.702 120.400 0.058 0.000 3.019 270 K HA 0.132 4.452 4.320 -0.001 0.000 0.192 270 K C 0.343 176.997 176.600 0.090 0.000 1.680 270 K CA -0.109 56.208 56.287 0.049 0.000 1.375 270 K CB 0.224 32.744 32.500 0.034 0.000 1.968 270 K HN 0.215 nan 8.250 nan 0.000 0.624 271 K N 2.917 123.395 120.400 0.131 0.000 2.449 271 K HA 0.243 4.562 4.320 -0.001 0.000 0.237 271 K C -0.782 175.976 176.600 0.263 0.000 1.265 271 K CA 0.098 56.488 56.287 0.170 0.000 1.193 271 K CB 0.037 32.629 32.500 0.153 0.000 1.515 271 K HN 0.151 nan 8.250 nan 0.000 0.259 272 L N 1.074 122.426 121.223 0.215 0.000 2.307 272 L HA 0.333 4.673 4.340 -0.001 0.000 0.284 272 L C 0.059 177.060 176.870 0.219 0.000 1.023 272 L CA -0.651 54.320 54.840 0.219 0.000 0.810 272 L CB 1.845 43.983 42.059 0.130 0.000 1.231 272 L HN 0.175 nan 8.230 nan 0.000 0.423 273 T N 2.627 117.309 114.554 0.213 0.000 2.842 273 T HA 0.413 4.763 4.350 -0.001 0.000 0.308 273 T C -0.239 174.486 174.700 0.042 0.000 1.041 273 T CA -0.340 61.863 62.100 0.172 0.000 0.964 273 T CB 1.309 70.295 68.868 0.196 0.000 0.972 273 T HN 0.176 nan 8.240 nan 0.000 0.460 274 V N 5.170 125.103 119.914 0.031 0.000 2.398 274 V HA 0.497 4.617 4.120 -0.001 0.000 0.286 274 V C -0.567 175.483 176.094 -0.073 0.000 1.026 274 V CA -0.861 61.421 62.300 -0.030 0.000 0.868 274 V CB 1.326 33.141 31.823 -0.013 0.000 0.982 274 V HN 0.635 nan 8.190 nan 0.000 0.443 275 L N 4.589 125.728 121.223 -0.139 0.000 2.316 275 L HA 0.542 4.882 4.340 -0.001 0.000 0.280 275 L C -0.354 176.415 176.870 -0.168 0.000 1.006 275 L CA 0.079 54.829 54.840 -0.151 0.000 0.836 275 L CB 1.435 43.360 42.059 -0.223 0.000 1.221 275 L HN 0.570 nan 8.230 nan 0.000 0.418 276 D N 2.114 122.369 120.400 -0.241 0.000 2.414 276 D HA 0.443 5.082 4.640 -0.001 0.000 0.232 276 D C 0.844 176.835 176.300 -0.515 0.000 1.070 276 D CA -0.275 53.557 54.000 -0.280 0.000 0.839 276 D CB 2.145 42.820 40.800 -0.208 0.000 1.079 276 D HN 0.528 nan 8.370 nan 0.000 0.521 277 A N 3.651 126.260 122.820 -0.353 0.000 2.024 277 A HA -0.052 4.268 4.320 -0.001 0.000 0.220 277 A C 2.005 179.452 177.584 -0.229 0.000 1.164 277 A CA 1.742 53.621 52.037 -0.264 0.000 0.643 277 A CB -0.394 18.566 19.000 -0.068 0.000 0.806 277 A HN 0.632 nan 8.150 nan 0.000 0.451 278 A N 0.301 122.979 122.820 -0.238 0.000 2.070 278 A HA -0.031 4.289 4.320 -0.001 0.000 0.220 278 A C 2.300 179.813 177.584 -0.118 0.000 1.159 278 A CA 1.870 53.821 52.037 -0.145 0.000 0.656 278 A CB -0.740 18.183 19.000 -0.130 0.000 0.800 278 A HN 1.002 nan 8.150 nan 0.000 0.453 279 S N -1.560 113.975 115.700 -0.275 0.000 2.562 279 S HA 0.141 4.610 4.470 -0.001 0.000 0.221 279 S C 0.392 174.959 174.600 -0.056 0.000 0.975 279 S CA -0.255 57.824 58.200 -0.203 0.000 0.918 279 S CB -0.439 62.608 63.200 -0.254 0.000 0.772 279 S HN 0.393 nan 8.310 nan 0.000 0.531 280 Y N 1.628 122.012 120.300 0.140 0.000 2.408 280 Y HA 0.605 5.154 4.550 -0.001 0.000 0.324 280 Y C 0.307 176.282 175.900 0.125 0.000 1.302 280 Y CA -2.406 55.760 58.100 0.111 0.000 1.384 280 Y CB 0.030 38.560 38.460 0.116 0.000 1.367 280 Y HN 0.037 nan 8.280 nan 0.000 0.525 281 D N 0.532 121.013 120.400 0.135 0.000 2.456 281 D HA 0.175 4.814 4.640 -0.001 0.000 0.219 281 D C -0.944 175.294 176.300 -0.104 0.000 1.126 281 D CA -0.081 53.946 54.000 0.044 0.000 0.890 281 D CB -0.409 40.387 40.800 -0.006 0.000 1.025 281 D HN 0.348 nan 8.370 nan 0.000 0.511 282 F N 1.298 121.276 119.950 0.046 0.000 2.684 282 F HA 0.069 4.595 4.527 -0.001 0.000 0.298 282 F C 2.341 178.144 175.800 0.004 0.000 1.120 282 F CA -0.144 57.871 58.000 0.025 0.000 1.332 282 F CB 0.265 39.280 39.000 0.025 0.000 0.986 282 F HN 0.311 nan 8.300 nan 0.000 0.524 283 T N -2.580 112.041 114.554 0.112 0.000 2.929 283 T HA -0.122 4.228 4.350 -0.001 0.000 0.271 283 T C 1.908 176.631 174.700 0.038 0.000 1.085 283 T CA 1.168 63.308 62.100 0.066 0.000 1.125 283 T CB -0.123 68.768 68.868 0.038 0.000 0.874 283 T HN 0.217 nan 8.240 nan 0.000 0.494 284 A N 0.597 123.428 122.820 0.018 0.000 2.275 284 A HA 0.481 4.800 4.320 -0.001 0.000 0.212 284 A C 0.624 178.212 177.584 0.007 0.000 1.201 284 A CA -0.360 51.675 52.037 -0.002 0.000 0.843 284 A CB -0.096 18.886 19.000 -0.029 0.000 0.873 284 A HN 0.504 nan 8.150 nan 0.000 0.492 285 I N 0.554 121.154 120.570 0.051 0.000 2.392 285 I HA 0.226 4.395 4.170 -0.001 0.000 0.295 285 I C -0.388 175.759 176.117 0.050 0.000 0.985 285 I CA -0.881 60.460 61.300 0.069 0.000 1.221 285 I CB 0.992 39.107 38.000 0.191 0.000 1.366 285 I HN 0.129 nan 8.210 nan 0.000 0.467 286 D N 3.725 124.131 120.400 0.010 0.000 2.414 286 D HA -0.000 4.640 4.640 -0.001 0.000 0.242 286 D C 0.902 177.191 176.300 -0.017 0.000 1.129 286 D CA 0.098 54.094 54.000 -0.007 0.000 0.885 286 D CB 1.042 41.826 40.800 -0.025 0.000 1.198 286 D HN 0.359 nan 8.370 nan 0.000 0.437 287 D N 1.001 121.387 120.400 -0.024 0.000 2.190 287 D HA -0.183 4.457 4.640 -0.001 0.000 0.200 287 D C 1.972 178.223 176.300 -0.082 0.000 0.992 287 D CA 1.234 55.204 54.000 -0.050 0.000 0.854 287 D CB -0.306 40.470 40.800 -0.041 0.000 0.936 287 D HN 0.468 nan 8.370 nan 0.000 0.462 288 S N -0.209 115.455 115.700 -0.061 0.000 2.442 288 S HA -0.120 4.350 4.470 -0.001 0.000 0.236 288 S C 1.815 176.343 174.600 -0.121 0.000 1.007 288 S CA 1.239 59.401 58.200 -0.063 0.000 0.965 288 S CB -0.220 62.976 63.200 -0.006 0.000 0.773 288 S HN 0.258 nan 8.310 nan 0.000 0.504 289 V N -3.391 116.454 119.914 -0.114 0.000 3.398 289 V HA 0.404 4.524 4.120 -0.001 0.000 0.298 289 V C 1.542 177.583 176.094 -0.089 0.000 1.496 289 V CA -0.438 61.804 62.300 -0.097 0.000 1.044 289 V CB -0.339 31.461 31.823 -0.039 0.000 0.880 289 V HN 0.165 nan 8.190 nan 0.000 0.443 290 K N 2.055 122.387 120.400 -0.113 0.000 2.074 290 K HA -0.078 4.242 4.320 -0.001 0.000 0.209 290 K C 2.134 178.612 176.600 -0.204 0.000 1.048 290 K CA 1.950 58.162 56.287 -0.126 0.000 0.926 290 K CB -0.531 31.839 32.500 -0.217 0.000 0.713 290 K HN 0.625 nan 8.250 nan 0.000 0.444 291 G N 0.169 108.814 108.800 -0.258 0.000 2.422 291 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 291 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 291 G C 1.028 175.913 174.900 -0.026 0.000 1.140 291 G CA 0.548 45.519 45.100 -0.216 0.000 0.775 291 G HN 0.212 nan 8.290 nan 0.000 0.545 292 Y N 0.115 120.486 120.300 0.119 0.000 2.395 292 Y HA 0.273 4.823 4.550 -0.001 0.000 0.293 292 Y C 2.480 178.591 175.900 0.351 0.000 1.123 292 Y CA -0.044 58.202 58.100 0.244 0.000 1.227 292 Y CB -0.270 38.334 38.460 0.240 0.000 1.012 292 Y HN 0.100 nan 8.280 nan 0.000 0.552 293 L N -1.264 120.188 121.223 0.383 0.000 2.416 293 L HA 0.123 4.462 4.340 -0.001 0.000 0.216 293 L C 2.510 179.574 176.870 0.323 0.000 1.098 293 L CA 0.607 55.677 54.840 0.384 0.000 0.840 293 L CB -0.538 41.727 42.059 0.343 0.000 0.981 293 L HN 0.111 nan 8.230 nan 0.000 0.462 294 A N 1.315 124.256 122.820 0.202 0.000 1.948 294 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 294 A C -0.206 177.457 177.584 0.131 0.000 1.177 294 A CA 1.697 53.837 52.037 0.172 0.000 0.636 294 A CB -1.710 17.206 19.000 -0.139 0.000 0.815 294 A HN 0.266 nan 8.150 nan 0.000 0.449 295 P HA -0.117 nan 4.420 nan 0.000 0.218 295 P C 1.206 178.390 177.300 -0.193 0.000 1.148 295 P CA 0.721 63.789 63.100 -0.053 0.000 0.822 295 P CB -0.144 31.537 31.700 -0.032 0.000 0.784 296 L N -1.030 120.074 121.223 -0.198 0.000 2.046 296 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 296 L C 2.591 179.348 176.870 -0.189 0.000 1.077 296 L CA 1.641 56.276 54.840 -0.341 0.000 0.747 296 L CB -1.728 40.270 42.059 -0.102 0.000 0.896 296 L HN -0.151 nan 8.230 nan 0.000 0.432 297 V N -0.829 119.104 119.914 0.032 0.000 2.358 297 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 297 V C 2.441 178.409 176.094 -0.211 0.000 1.047 297 V CA 1.411 63.668 62.300 -0.072 0.000 1.035 297 V CB -0.515 31.407 31.823 0.164 0.000 0.658 297 V HN 0.323 nan 8.190 nan 0.000 0.452 298 L N 0.411 121.594 121.223 -0.067 0.000 2.042 298 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 298 L C 2.477 179.202 176.870 -0.242 0.000 1.076 298 L CA 2.152 56.932 54.840 -0.099 0.000 0.749 298 L CB -0.745 41.276 42.059 -0.063 0.000 0.893 298 L HN 0.433 nan 8.230 nan 0.000 0.432 299 N N 0.137 118.679 118.700 -0.264 0.000 2.120 299 N HA -0.242 4.498 4.740 -0.001 0.000 0.188 299 N C 1.935 177.273 175.510 -0.286 0.000 1.024 299 N CA 1.195 54.094 53.050 -0.252 0.000 0.852 299 N CB -0.009 38.315 38.487 -0.271 0.000 1.003 299 N HN 0.016 nan 8.380 nan 0.000 0.424 300 R N 0.080 120.312 120.500 -0.447 0.000 2.075 300 R HA 0.048 4.388 4.340 -0.001 0.000 0.232 300 R C 1.869 177.943 176.300 -0.377 0.000 1.126 300 R CA 1.199 56.979 56.100 -0.534 0.000 0.963 300 R CB -0.866 28.775 30.300 -1.099 0.000 0.858 300 R HN 0.131 nan 8.270 nan 0.000 0.435 301 V N 0.845 120.536 119.914 -0.372 0.000 2.343 301 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 301 V C 2.335 178.302 176.094 -0.211 0.000 1.051 301 V CA 1.856 64.000 62.300 -0.260 0.000 1.036 301 V CB -0.479 31.178 31.823 -0.277 0.000 0.654 301 V HN 0.303 nan 8.190 nan 0.000 0.451 302 L N -0.413 120.603 121.223 -0.346 0.000 2.127 302 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 302 L C 2.711 179.579 176.870 -0.004 0.000 1.089 302 L CA 1.542 56.145 54.840 -0.395 0.000 0.757 302 L CB -0.484 41.259 42.059 -0.528 0.000 0.899 302 L HN 0.266 nan 8.230 nan 0.000 0.434 303 R N 0.366 120.852 120.500 -0.022 0.000 2.096 303 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 303 R C 2.545 178.873 176.300 0.047 0.000 1.127 303 R CA 1.708 57.819 56.100 0.019 0.000 0.968 303 R CB -0.380 29.872 30.300 -0.079 0.000 0.861 303 R HN 0.484 nan 8.270 nan 0.000 0.440 304 S N -1.193 114.533 115.700 0.044 0.000 2.402 304 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 304 S C 1.801 176.491 174.600 0.150 0.000 1.021 304 S CA 0.745 58.985 58.200 0.067 0.000 0.974 304 S CB -0.557 62.665 63.200 0.036 0.000 0.800 304 S HN 0.336 nan 8.310 nan 0.000 0.484 305 Y N 2.382 122.663 120.300 -0.030 0.000 2.200 305 Y HA 0.170 4.720 4.550 -0.001 0.000 0.290 305 Y C 3.013 179.029 175.900 0.194 0.000 1.137 305 Y CA 0.177 58.288 58.100 0.018 0.000 1.163 305 Y CB -1.178 37.086 38.460 -0.327 0.000 0.988 305 Y HN 0.385 nan 8.280 nan 0.000 0.518 306 A N 0.100 123.124 122.820 0.339 0.000 1.902 306 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 306 A C 1.994 179.648 177.584 0.117 0.000 1.181 306 A CA 2.053 54.217 52.037 0.211 0.000 0.623 306 A CB -0.763 18.289 19.000 0.087 0.000 0.818 306 A HN 0.360 nan 8.150 nan 0.000 0.443 307 D N -0.178 120.275 120.400 0.087 0.000 2.104 307 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 307 D C 1.942 178.268 176.300 0.043 0.000 0.994 307 D CA 1.337 55.362 54.000 0.043 0.000 0.830 307 D CB -0.282 40.529 40.800 0.018 0.000 0.959 307 D HN 0.442 nan 8.370 nan 0.000 0.452 308 E N 0.332 120.570 120.200 0.064 0.000 2.072 308 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 308 E C 2.255 178.884 176.600 0.050 0.000 0.985 308 E CA 0.188 56.615 56.400 0.045 0.000 0.801 308 E CB -0.394 29.328 29.700 0.037 0.000 0.750 308 E HN 0.219 nan 8.360 nan 0.000 0.452 309 L N 1.102 122.388 121.223 0.105 0.000 2.017 309 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 309 L C 2.249 179.119 176.870 -0.001 0.000 1.073 309 L CA 2.116 56.987 54.840 0.051 0.000 0.745 309 L CB -0.845 41.299 42.059 0.142 0.000 0.894 309 L HN 0.046 nan 8.230 nan 0.000 0.432 310 A N -0.891 121.933 122.820 0.007 0.000 1.908 310 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 310 A C 2.337 179.916 177.584 -0.008 0.000 1.181 310 A CA 1.950 53.980 52.037 -0.010 0.000 0.627 310 A CB -0.761 18.239 19.000 -0.001 0.000 0.818 310 A HN 0.647 nan 8.150 nan 0.000 0.445 311 E N -0.610 119.586 120.200 -0.006 0.000 2.047 311 E HA -0.252 4.098 4.350 -0.001 0.000 0.191 311 E C 1.993 178.580 176.600 -0.022 0.000 0.987 311 E CA 1.411 57.802 56.400 -0.014 0.000 0.799 311 E CB -0.146 29.547 29.700 -0.011 0.000 0.752 311 E HN 0.551 nan 8.360 nan 0.000 0.449 312 E N 0.688 120.874 120.200 -0.023 0.000 2.110 312 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 312 E C 1.676 178.255 176.600 -0.036 0.000 0.988 312 E CA 1.298 57.679 56.400 -0.032 0.000 0.804 312 E CB 0.045 29.720 29.700 -0.042 0.000 0.745 312 E HN 0.165 nan 8.360 nan 0.000 0.458 313 R N -0.066 120.412 120.500 -0.036 0.000 2.317 313 R HA 0.102 4.441 4.340 -0.001 0.000 0.208 313 R C 0.396 176.681 176.300 -0.025 0.000 0.914 313 R CA 0.502 56.582 56.100 -0.033 0.000 1.060 313 R CB -0.282 29.990 30.300 -0.048 0.000 1.015 313 R HN 0.100 nan 8.270 nan 0.000 0.498 314 N N 1.498 120.177 118.700 -0.035 0.000 2.716 314 N HA -0.281 4.458 4.740 -0.001 0.000 0.250 314 N C -1.325 174.126 175.510 -0.098 0.000 1.033 314 N CA 0.843 53.856 53.050 -0.062 0.000 0.727 314 N CB -1.479 36.966 38.487 -0.071 0.000 0.950 314 N HN 0.563 nan 8.380 nan 0.000 0.541 315 H N -1.109 117.850 119.070 -0.185 0.000 2.854 315 H HA 0.452 5.007 4.556 -0.001 0.000 0.275 315 H C -2.553 172.650 175.328 -0.209 0.000 1.198 315 H CA -2.023 53.859 56.048 -0.276 0.000 1.489 315 H CB 1.066 30.640 29.762 -0.313 0.000 1.519 315 H HN 0.073 nan 8.280 nan 0.000 0.503 316 P HA -0.061 nan 4.420 nan 0.000 0.266 316 P C 0.872 178.227 177.300 0.091 0.000 1.195 316 P CA 0.105 63.206 63.100 0.001 0.000 0.768 316 P CB 1.087 32.773 31.700 -0.023 0.000 0.838 317 L N 1.701 122.963 121.223 0.065 0.000 2.265 317 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 317 L C 2.009 178.941 176.870 0.103 0.000 1.117 317 L CA 1.798 56.675 54.840 0.061 0.000 0.782 317 L CB -0.752 41.327 42.059 0.034 0.000 0.914 317 L HN 0.445 nan 8.230 nan 0.000 0.441 318 S N -2.709 113.061 115.700 0.116 0.000 2.527 318 S HA -0.110 4.360 4.470 -0.001 0.000 0.222 318 S C 0.779 175.494 174.600 0.192 0.000 0.985 318 S CA -0.212 58.085 58.200 0.162 0.000 0.921 318 S CB -0.553 62.710 63.200 0.105 0.000 0.772 318 S HN 0.440 nan 8.310 nan 0.000 0.529 319 H N 2.476 121.556 119.070 0.017 0.000 2.848 319 H HA 0.508 5.064 4.556 -0.001 0.000 0.341 319 H C 0.235 175.583 175.328 0.033 0.000 1.060 319 H CA 0.342 56.355 56.048 -0.059 0.000 1.444 319 H CB 0.356 29.899 29.762 -0.365 0.000 1.446 319 H HN 0.063 nan 8.280 nan 0.000 0.583 320 R N 2.911 123.131 120.500 -0.467 0.000 2.707 320 R HA 0.208 4.548 4.340 -0.001 0.000 0.272 320 R C 0.426 176.572 176.300 -0.256 0.000 1.011 320 R CA -0.764 55.235 56.100 -0.167 0.000 0.893 320 R CB 1.526 31.813 30.300 -0.022 0.000 1.233 320 R HN 0.939 nan 8.270 nan 0.000 0.464 321 R N -0.891 119.525 120.500 -0.141 0.000 2.344 321 R HA 0.260 4.600 4.340 -0.001 0.000 0.209 321 R C -0.119 176.004 176.300 -0.295 0.000 0.886 321 R CA 0.368 56.289 56.100 -0.298 0.000 1.040 321 R CB 0.402 30.375 30.300 -0.546 0.000 1.114 321 R HN 0.320 nan 8.270 nan 0.000 0.547 325 K N 0.575 121.149 120.400 0.289 0.000 2.474 325 K HA 0.207 4.526 4.320 -0.001 0.000 0.202 325 K C 0.853 177.563 176.600 0.183 0.000 1.248 325 K CA 0.825 57.236 56.287 0.208 0.000 0.946 325 K CB 1.779 34.381 32.500 0.170 0.000 1.102 325 K HN -0.105 nan 8.250 nan 0.000 0.541 326 V N -0.724 119.331 119.914 0.234 0.000 3.126 326 V HA 0.502 4.622 4.120 -0.001 0.000 0.314 326 V C -1.098 175.102 176.094 0.177 0.000 1.138 326 V CA -1.098 61.320 62.300 0.197 0.000 1.034 326 V CB 2.179 34.129 31.823 0.213 0.000 1.075 326 V HN -0.092 nan 8.190 nan 0.000 0.442 327 E N 1.145 121.399 120.200 0.092 0.000 2.283 327 E HA 0.666 5.016 4.350 -0.001 0.000 0.278 327 E C -1.089 175.547 176.600 0.060 0.000 1.027 327 E CA 0.047 56.434 56.400 -0.023 0.000 0.843 327 E CB 1.012 30.703 29.700 -0.016 0.000 1.062 327 E HN 0.803 nan 8.360 nan 0.000 0.401 328 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 328 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 328 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 328 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 328 Y HN 0.000 nan 8.280 nan 0.000 0.758