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 1yba_1_A DATA FIRST_RESID 5 DATA SEQUENCE SLEKDKIKFL LVEGVHQKAL ESLRAAGYTN IEFHKGALDD EQLKESIRDA DATA SEQUENCE HFIGLRSRTH LTEDVINAAE KLVAIGCFCI GTNQVDLDAA AKRGIPVFNA DATA SEQUENCE PFSNTRSVAE LVIGELLLLL RGVPEANAKA HRGVWNKLAA GSFEARGKKL DATA SEQUENCE GIIGYGHIGT QLGILAESLG XYVYFYDIEN KLPLGNATQV QHLSDLLNXS DATA SEQUENCE DVVSLHVPEN PSTKNXXGAK EISLXKPGSL LINASRGTVV DIPALCDALA DATA SEQUENCE SKHLAGAAID VFPTEPATNS DPFTSPLCEF DNVLLTPHIG GSTQEAQENI DATA SEQUENCE GLEVAGKLIK YSDNGSTLSA VNFPEVSLPL HGGRRLXHIH ENRPGVLTAL DATA SEQUENCE NKIFAEQGVN IAAQYLQTSA QXGYVVIDIE ADEDVAEKAL QAXKAIPGTI DATA SEQUENCE RARLLY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.575 174.600 -0.041 0.000 1.055 5 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 5 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 6 L N 3.186 124.396 121.223 -0.022 0.000 2.275 6 L HA 0.037 4.381 4.340 0.008 0.000 0.215 6 L C 2.039 178.912 176.870 0.005 0.000 1.119 6 L CA 1.574 56.411 54.840 -0.005 0.000 0.790 6 L CB -0.224 41.836 42.059 0.001 0.000 0.919 6 L HN 0.556 nan 8.230 nan 0.000 0.443 7 E N -0.490 119.710 120.200 -0.001 0.000 2.400 7 E HA -0.085 4.270 4.350 0.008 0.000 0.195 7 E C 1.481 178.093 176.600 0.020 0.000 1.012 7 E CA 0.229 56.637 56.400 0.013 0.000 0.875 7 E CB 0.039 29.749 29.700 0.017 0.000 0.859 7 E HN 0.444 nan 8.360 nan 0.000 0.498 8 K N 0.948 121.342 120.400 -0.010 0.000 2.243 8 K HA -0.023 4.301 4.320 0.008 0.000 0.201 8 K C 1.299 177.964 176.600 0.108 0.000 1.051 8 K CA 0.722 57.013 56.287 0.007 0.000 0.970 8 K CB 0.131 32.464 32.500 -0.279 0.000 0.755 8 K HN -0.012 nan 8.250 nan 0.000 0.465 9 D N 1.771 122.204 120.400 0.054 0.000 2.172 9 D HA -0.173 4.472 4.640 0.008 0.000 0.196 9 D C 1.596 177.954 176.300 0.097 0.000 0.999 9 D CA 1.460 55.505 54.000 0.075 0.000 0.856 9 D CB 0.006 40.830 40.800 0.041 0.000 0.934 9 D HN 0.146 nan 8.370 nan 0.000 0.453 10 K N -0.158 120.285 120.400 0.071 0.000 2.217 10 K HA 0.014 4.339 4.320 0.008 0.000 0.202 10 K C 0.575 177.197 176.600 0.036 0.000 1.051 10 K CA 0.293 56.618 56.287 0.063 0.000 0.952 10 K CB 0.342 32.868 32.500 0.043 0.000 0.736 10 K HN 0.105 nan 8.250 nan 0.000 0.453 11 I N 3.001 123.580 120.570 0.015 0.000 2.372 11 I HA -0.017 4.158 4.170 0.008 0.000 0.298 11 I C 0.251 176.494 176.117 0.210 0.000 1.137 11 I CA 0.207 61.449 61.300 -0.096 0.000 1.314 11 I CB -0.313 37.771 38.000 0.141 0.000 1.444 11 I HN 0.094 nan 8.210 nan 0.000 0.541 12 K N 6.294 126.846 120.400 0.253 0.000 2.276 12 K HA 0.315 4.640 4.320 0.008 0.000 0.283 12 K C -1.197 175.548 176.600 0.243 0.000 1.044 12 K CA -0.340 56.129 56.287 0.303 0.000 0.944 12 K CB 0.705 33.351 32.500 0.243 0.000 1.012 12 K HN 0.127 nan 8.250 nan 0.000 0.472 13 F N 4.361 124.436 119.950 0.207 0.000 2.411 13 F HA 0.271 4.803 4.527 0.008 0.000 0.352 13 F C 0.036 175.922 175.800 0.143 0.000 1.123 13 F CA -1.039 57.080 58.000 0.198 0.000 1.044 13 F CB 1.088 40.157 39.000 0.115 0.000 1.135 13 F HN 0.306 nan 8.300 nan 0.000 0.461 14 L N 5.778 127.162 121.223 0.269 0.000 2.265 14 L HA 0.583 4.928 4.340 0.008 0.000 0.289 14 L C -1.344 175.629 176.870 0.172 0.000 1.033 14 L CA -0.278 54.678 54.840 0.193 0.000 0.814 14 L CB 0.414 42.555 42.059 0.136 0.000 1.203 14 L HN 0.486 nan 8.230 nan 0.000 0.423 15 L N 6.690 127.994 121.223 0.135 0.000 2.333 15 L HA 0.752 5.096 4.340 0.008 0.000 0.280 15 L C -0.387 176.454 176.870 -0.048 0.000 1.004 15 L CA -0.900 53.965 54.840 0.042 0.000 0.820 15 L CB 1.800 43.907 42.059 0.080 0.000 1.247 15 L HN 0.548 nan 8.230 nan 0.000 0.416 16 V N -1.056 118.807 119.914 -0.086 0.000 3.126 16 V HA 0.565 4.689 4.120 0.008 0.000 0.314 16 V C 0.127 176.127 176.094 -0.156 0.000 1.138 16 V CA -0.717 61.511 62.300 -0.119 0.000 1.034 16 V CB 1.706 33.494 31.823 -0.058 0.000 1.075 16 V HN 0.877 nan 8.190 nan 0.000 0.442 17 E N 0.509 120.614 120.200 -0.158 0.000 2.971 17 E HA -0.188 4.166 4.350 0.008 0.000 0.278 17 E C 0.878 177.404 176.600 -0.123 0.000 1.009 17 E CA 0.660 56.985 56.400 -0.124 0.000 0.862 17 E CB -1.595 28.057 29.700 -0.079 0.000 1.436 17 E HN 2.247 nan 8.360 nan 0.000 0.434 18 G N 0.198 108.866 108.800 -0.220 0.000 2.367 18 G HA2 -0.241 3.724 3.960 0.008 0.000 0.295 18 G HA3 -0.241 3.724 3.960 0.008 0.000 0.295 18 G C 0.447 175.374 174.900 0.045 0.000 1.019 18 G CA 0.341 45.378 45.100 -0.105 0.000 1.224 18 G HN 0.912 nan 8.290 nan 0.000 0.510 19 V N -0.949 118.991 119.914 0.043 0.000 3.376 19 V HA 0.530 4.655 4.120 0.008 0.000 0.303 19 V C 1.283 177.455 176.094 0.131 0.000 1.100 19 V CA -0.766 61.546 62.300 0.020 0.000 1.126 19 V CB 1.143 32.757 31.823 -0.348 0.000 1.085 19 V HN 0.623 nan 8.190 nan 0.000 0.480 20 H N 1.636 120.732 119.070 0.043 0.000 2.707 20 H HA 0.167 4.728 4.556 0.008 0.000 0.359 20 H C 0.940 176.248 175.328 -0.034 0.000 1.113 20 H CA 0.074 56.141 56.048 0.032 0.000 1.422 20 H CB 1.548 31.340 29.762 0.050 0.000 1.443 20 H HN 0.811 nan 8.280 nan 0.000 0.591 21 Q N 3.502 123.080 119.800 -0.371 0.000 2.368 21 Q HA -0.128 4.217 4.340 0.008 0.000 0.210 21 Q C 1.532 177.523 176.000 -0.016 0.000 0.982 21 Q CA 1.062 56.715 55.803 -0.249 0.000 0.884 21 Q CB 0.079 28.619 28.738 -0.329 0.000 0.933 21 Q HN 0.622 nan 8.270 nan 0.000 0.460 22 K N -0.146 120.424 120.400 0.283 0.000 2.365 22 K HA 0.027 4.352 4.320 0.008 0.000 0.199 22 K C 1.938 178.589 176.600 0.086 0.000 1.045 22 K CA 0.622 57.004 56.287 0.158 0.000 0.962 22 K CB 0.084 32.664 32.500 0.133 0.000 0.759 22 K HN 0.101 nan 8.250 nan 0.000 0.469 23 A N 1.871 124.758 122.820 0.112 0.000 1.858 23 A HA -0.149 4.175 4.320 0.008 0.000 0.216 23 A C 2.078 179.644 177.584 -0.030 0.000 1.190 23 A CA 1.179 53.274 52.037 0.096 0.000 0.617 23 A CB -0.580 18.475 19.000 0.092 0.000 0.827 23 A HN 0.118 nan 8.150 nan 0.000 0.443 24 L N -0.659 120.505 121.223 -0.098 0.000 2.083 24 L HA -0.200 4.144 4.340 0.008 0.000 0.209 24 L C 2.452 179.247 176.870 -0.125 0.000 1.083 24 L CA 1.945 56.690 54.840 -0.158 0.000 0.752 24 L CB -1.368 40.546 42.059 -0.243 0.000 0.899 24 L HN 0.523 nan 8.230 nan 0.000 0.433 25 E N 0.204 120.350 120.200 -0.089 0.000 2.110 25 E HA -0.146 4.208 4.350 0.008 0.000 0.193 25 E C 2.342 178.906 176.600 -0.059 0.000 0.988 25 E CA 1.404 57.764 56.400 -0.068 0.000 0.804 25 E CB 0.004 29.678 29.700 -0.042 0.000 0.745 25 E HN 0.376 nan 8.360 nan 0.000 0.458 26 S N 0.954 116.624 115.700 -0.049 0.000 2.368 26 S HA -0.104 4.371 4.470 0.008 0.000 0.224 26 S C 2.024 176.581 174.600 -0.071 0.000 1.029 26 S CA 0.718 58.889 58.200 -0.048 0.000 0.988 26 S CB -0.166 63.015 63.200 -0.032 0.000 0.838 26 S HN 0.166 nan 8.310 nan 0.000 0.462 27 L N 1.164 122.310 121.223 -0.127 0.000 1.976 27 L HA -0.143 4.202 4.340 0.008 0.000 0.209 27 L C 2.803 179.622 176.870 -0.086 0.000 1.071 27 L CA 1.427 56.154 54.840 -0.188 0.000 0.746 27 L CB -0.538 41.280 42.059 -0.402 0.000 0.890 27 L HN 0.231 nan 8.230 nan 0.000 0.432 28 R N 0.085 120.526 120.500 -0.098 0.000 2.083 28 R HA -0.175 4.169 4.340 0.008 0.000 0.237 28 R C 2.395 178.653 176.300 -0.070 0.000 1.137 28 R CA 1.409 57.462 56.100 -0.077 0.000 0.951 28 R CB -0.736 29.518 30.300 -0.078 0.000 0.851 28 R HN 0.381 nan 8.270 nan 0.000 0.434 29 A N 1.318 124.101 122.820 -0.062 0.000 1.997 29 A HA -0.173 4.152 4.320 0.008 0.000 0.221 29 A C 2.122 179.670 177.584 -0.060 0.000 1.172 29 A CA 1.938 53.941 52.037 -0.055 0.000 0.645 29 A CB -0.444 18.529 19.000 -0.045 0.000 0.813 29 A HN 0.440 nan 8.150 nan 0.000 0.454 30 A N -2.396 120.393 122.820 -0.051 0.000 2.345 30 A HA 0.456 4.781 4.320 0.008 0.000 0.225 30 A C 1.700 179.147 177.584 -0.228 0.000 1.243 30 A CA 0.996 52.996 52.037 -0.063 0.000 0.875 30 A CB -0.771 18.272 19.000 0.072 0.000 0.929 30 A HN 1.897 nan 8.150 nan 0.000 0.502 31 G N -1.841 106.835 108.800 -0.207 0.000 2.176 31 G HA2 -0.292 3.673 3.960 0.008 0.000 0.253 31 G HA3 -0.292 3.673 3.960 0.008 0.000 0.253 31 G C -0.101 174.610 174.900 -0.314 0.000 0.979 31 G CA 0.277 45.212 45.100 -0.275 0.000 0.641 31 G HN 0.430 nan 8.290 nan 0.000 0.530 32 Y N 1.924 122.174 120.300 -0.083 0.000 2.504 32 Y HA 0.458 5.013 4.550 0.008 0.000 0.351 32 Y C 1.764 177.591 175.900 -0.122 0.000 0.988 32 Y CA 0.452 58.502 58.100 -0.084 0.000 1.239 32 Y CB 1.083 39.397 38.460 -0.244 0.000 1.128 32 Y HN 0.232 nan 8.280 nan 0.000 0.525 33 T N -2.425 112.178 114.554 0.082 0.000 3.040 33 T HA 0.077 4.432 4.350 0.008 0.000 0.266 33 T C 0.355 175.100 174.700 0.075 0.000 1.005 33 T CA -0.378 61.741 62.100 0.033 0.000 0.906 33 T CB -0.041 68.829 68.868 0.003 0.000 1.082 33 T HN 0.332 nan 8.240 nan 0.000 0.531 34 N N 2.030 120.825 118.700 0.158 0.000 2.555 34 N HA 0.342 5.087 4.740 0.008 0.000 0.244 34 N C -1.137 174.507 175.510 0.223 0.000 1.114 34 N CA -0.666 52.487 53.050 0.173 0.000 0.963 34 N CB -0.395 38.209 38.487 0.196 0.000 1.276 34 N HN 0.507 nan 8.380 nan 0.000 0.510 35 I N 1.229 121.886 120.570 0.145 0.000 2.466 35 I HA 0.245 4.420 4.170 0.008 0.000 0.289 35 I C 0.013 176.198 176.117 0.113 0.000 1.026 35 I CA -0.762 60.627 61.300 0.150 0.000 1.078 35 I CB 2.148 40.184 38.000 0.060 0.000 1.249 35 I HN 0.332 nan 8.210 nan 0.000 0.429 36 E N 6.540 126.817 120.200 0.129 0.000 2.063 36 E HA 0.285 4.640 4.350 0.008 0.000 0.265 36 E C -1.638 174.970 176.600 0.013 0.000 0.919 36 E CA -0.603 55.826 56.400 0.048 0.000 0.756 36 E CB 0.983 30.733 29.700 0.082 0.000 1.120 36 E HN 0.436 nan 8.360 nan 0.000 0.414 37 F N 5.069 124.875 119.950 -0.239 0.000 2.408 37 F HA 0.366 4.898 4.527 0.008 0.000 0.344 37 F C -0.822 174.722 175.800 -0.427 0.000 1.112 37 F CA -0.426 57.436 58.000 -0.229 0.000 1.096 37 F CB 0.789 39.690 39.000 -0.164 0.000 1.129 37 F HN 0.456 nan 8.300 nan 0.000 0.486 38 H N 5.110 123.693 119.070 -0.812 0.000 2.689 38 H HA 0.232 4.793 4.556 0.008 0.000 0.346 38 H C 0.367 175.115 175.328 -0.966 0.000 1.037 38 H CA -0.683 54.963 56.048 -0.670 0.000 1.234 38 H CB 2.201 31.773 29.762 -0.316 0.000 1.572 38 H HN 0.605 nan 8.280 nan 0.000 0.524 39 K N 1.702 121.746 120.400 -0.592 0.000 2.209 39 K HA 0.015 4.340 4.320 0.008 0.000 0.204 39 K C 1.267 177.752 176.600 -0.192 0.000 1.048 39 K CA 0.976 57.056 56.287 -0.345 0.000 0.940 39 K CB 0.299 32.734 32.500 -0.108 0.000 0.729 39 K HN 0.605 nan 8.250 nan 0.000 0.451 40 G N -0.857 107.856 108.800 -0.145 0.000 2.597 40 G HA2 0.641 4.605 3.960 0.008 0.000 0.317 40 G HA3 0.641 4.605 3.960 0.008 0.000 0.317 40 G C -1.233 173.595 174.900 -0.120 0.000 1.230 40 G CA -0.607 44.430 45.100 -0.106 0.000 0.996 40 G HN 0.187 nan 8.290 nan 0.000 0.490 41 A N -0.666 122.091 122.820 -0.104 0.000 2.340 41 A HA 0.625 4.950 4.320 0.008 0.000 0.268 41 A C -0.675 176.834 177.584 -0.126 0.000 1.100 41 A CA -0.231 51.741 52.037 -0.108 0.000 0.803 41 A CB 0.640 19.587 19.000 -0.090 0.000 1.043 41 A HN 0.444 nan 8.150 nan 0.000 0.488 42 L N 3.013 124.153 121.223 -0.138 0.000 2.282 42 L HA 0.278 4.623 4.340 0.008 0.000 0.288 42 L C 0.489 177.299 176.870 -0.099 0.000 1.033 42 L CA -0.353 54.391 54.840 -0.161 0.000 0.807 42 L CB 1.212 43.150 42.059 -0.202 0.000 1.209 42 L HN 0.868 nan 8.230 nan 0.000 0.423 43 D N 1.556 121.904 120.400 -0.086 0.000 2.354 43 D HA -0.063 4.582 4.640 0.008 0.000 0.238 43 D C 0.159 176.428 176.300 -0.051 0.000 1.250 43 D CA -0.186 53.781 54.000 -0.055 0.000 0.911 43 D CB 0.985 41.758 40.800 -0.046 0.000 1.163 43 D HN 0.432 nan 8.370 nan 0.000 0.456 44 D N -0.336 120.044 120.400 -0.033 0.000 2.084 44 D HA -0.194 4.450 4.640 0.008 0.000 0.196 44 D C 1.763 178.045 176.300 -0.031 0.000 0.985 44 D CA 1.426 55.410 54.000 -0.027 0.000 0.826 44 D CB -0.432 40.358 40.800 -0.016 0.000 0.978 44 D HN 0.762 nan 8.370 nan 0.000 0.456 45 E N 0.857 121.039 120.200 -0.029 0.000 2.113 45 E HA -0.367 3.987 4.350 0.008 0.000 0.210 45 E C 1.920 178.498 176.600 -0.036 0.000 1.040 45 E CA 1.835 58.219 56.400 -0.028 0.000 0.847 45 E CB -0.132 29.553 29.700 -0.025 0.000 0.755 45 E HN 0.124 nan 8.360 nan 0.000 0.459 46 Q N 0.140 119.908 119.800 -0.053 0.000 2.123 46 Q HA -0.060 4.284 4.340 0.008 0.000 0.199 46 Q C 2.168 178.120 176.000 -0.080 0.000 0.966 46 Q CA 1.129 56.887 55.803 -0.076 0.000 0.845 46 Q CB -0.289 28.376 28.738 -0.121 0.000 0.907 46 Q HN 0.398 nan 8.270 nan 0.000 0.439 47 L N 0.374 121.553 121.223 -0.073 0.000 1.988 47 L HA -0.138 4.207 4.340 0.008 0.000 0.207 47 L C 1.755 178.604 176.870 -0.035 0.000 1.071 47 L CA 1.911 56.716 54.840 -0.059 0.000 0.744 47 L CB -0.580 41.450 42.059 -0.047 0.000 0.893 47 L HN 0.029 nan 8.230 nan 0.000 0.433 48 K N -0.023 120.359 120.400 -0.030 0.000 2.074 48 K HA -0.237 4.088 4.320 0.008 0.000 0.209 48 K C 2.038 178.627 176.600 -0.020 0.000 1.048 48 K CA 2.070 58.343 56.287 -0.024 0.000 0.926 48 K CB -0.335 32.152 32.500 -0.022 0.000 0.713 48 K HN 0.531 nan 8.250 nan 0.000 0.444 49 E N 0.443 120.633 120.200 -0.018 0.000 2.031 49 E HA -0.107 4.247 4.350 0.008 0.000 0.193 49 E C 2.097 178.699 176.600 0.003 0.000 0.994 49 E CA 1.334 57.729 56.400 -0.008 0.000 0.800 49 E CB -0.013 29.683 29.700 -0.006 0.000 0.752 49 E HN 0.120 nan 8.360 nan 0.000 0.447 50 S N 0.235 115.939 115.700 0.005 0.000 2.469 50 S HA -0.063 4.411 4.470 0.008 0.000 0.238 50 S C 1.827 176.448 174.600 0.035 0.000 0.998 50 S CA 0.553 58.776 58.200 0.037 0.000 0.957 50 S CB 0.036 63.265 63.200 0.048 0.000 0.764 50 S HN 0.247 nan 8.310 nan 0.000 0.514 51 I N 0.134 120.707 120.570 0.006 0.000 3.526 51 I HA 0.079 4.254 4.170 0.008 0.000 0.294 51 I C 2.118 178.215 176.117 -0.033 0.000 1.229 51 I CA 0.099 61.394 61.300 -0.009 0.000 1.408 51 I CB 0.055 38.045 38.000 -0.017 0.000 1.127 51 I HN 0.019 nan 8.210 nan 0.000 0.439 52 R N 1.888 122.370 120.500 -0.029 0.000 2.224 52 R HA -0.266 4.079 4.340 0.008 0.000 0.255 52 R C 1.162 177.425 176.300 -0.062 0.000 1.130 52 R CA 2.415 58.492 56.100 -0.040 0.000 0.957 52 R CB -0.972 29.314 30.300 -0.024 0.000 0.907 52 R HN 0.601 nan 8.270 nan 0.000 0.446 53 D N -1.838 118.534 120.400 -0.047 0.000 2.398 53 D HA 0.157 4.802 4.640 0.008 0.000 0.210 53 D C -0.040 176.212 176.300 -0.079 0.000 1.094 53 D CA 0.012 53.976 54.000 -0.060 0.000 0.839 53 D CB -0.151 40.648 40.800 -0.001 0.000 0.963 53 D HN 0.134 nan 8.370 nan 0.000 0.506 54 A N 0.538 123.320 122.820 -0.064 0.000 2.451 54 A HA 0.210 4.535 4.320 0.008 0.000 0.266 54 A C 0.383 177.853 177.584 -0.190 0.000 1.119 54 A CA -0.212 51.801 52.037 -0.040 0.000 0.786 54 A CB 0.042 19.043 19.000 0.002 0.000 1.061 54 A HN 0.155 nan 8.150 nan 0.000 0.503 55 H N 1.625 120.565 119.070 -0.216 0.000 2.389 55 H HA 0.117 4.677 4.556 0.008 0.000 0.299 55 H C -0.498 174.264 175.328 -0.944 0.000 1.081 55 H CA 1.988 57.740 56.048 -0.494 0.000 1.345 55 H CB -0.003 29.508 29.762 -0.419 0.000 1.393 55 H HN 0.632 nan 8.280 nan 0.000 0.520 56 F N -0.664 119.122 119.950 -0.273 0.000 2.563 56 F HA 0.407 4.939 4.527 0.008 0.000 0.316 56 F C -0.531 175.216 175.800 -0.088 0.000 1.076 56 F CA -1.079 56.758 58.000 -0.272 0.000 0.921 56 F CB 2.199 40.812 39.000 -0.644 0.000 1.209 56 F HN -0.160 nan 8.300 nan 0.000 0.462 57 I N 1.286 121.957 120.570 0.168 0.000 2.545 57 I HA 0.790 4.964 4.170 0.008 0.000 0.292 57 I C -0.704 175.564 176.117 0.250 0.000 1.040 57 I CA -0.381 61.022 61.300 0.170 0.000 1.068 57 I CB 1.692 39.743 38.000 0.084 0.000 1.251 57 I HN 0.681 nan 8.210 nan 0.000 0.424 58 G N 7.973 116.923 108.800 0.250 0.000 2.478 58 G HA2 0.645 4.610 3.960 0.008 0.000 0.317 58 G HA3 0.645 4.610 3.960 0.008 0.000 0.317 58 G C -1.185 173.799 174.900 0.141 0.000 1.259 58 G CA -0.570 44.726 45.100 0.326 0.000 0.933 58 G HN 0.713 nan 8.290 nan 0.000 0.478 59 L N -0.437 120.918 121.223 0.221 0.000 2.250 59 L HA 0.821 5.165 4.340 0.008 0.000 0.252 59 L C -0.011 176.939 176.870 0.133 0.000 1.054 59 L CA -1.585 53.315 54.840 0.099 0.000 0.856 59 L CB 1.663 43.757 42.059 0.058 0.000 1.443 59 L HN 0.391 nan 8.230 nan 0.000 0.427 60 R N -0.328 120.200 120.500 0.047 0.000 3.237 60 R HA 0.416 4.760 4.340 0.008 0.000 0.193 60 R C 1.070 177.357 176.300 -0.021 0.000 1.551 60 R CA 0.075 56.197 56.100 0.038 0.000 0.855 60 R CB 0.357 30.668 30.300 0.018 0.000 2.062 60 R HN 0.841 nan 8.270 nan 0.000 0.507 61 S N 0.180 115.847 115.700 -0.055 0.000 2.548 61 S HA 0.093 4.567 4.470 0.008 0.000 0.215 61 S C 1.387 175.890 174.600 -0.163 0.000 0.976 61 S CA 0.070 58.216 58.200 -0.089 0.000 0.908 61 S CB 0.060 63.206 63.200 -0.091 0.000 0.781 61 S HN 0.348 nan 8.310 nan 0.000 0.519 62 R N 0.628 121.022 120.500 -0.177 0.000 2.307 62 R HA 0.207 4.552 4.340 0.008 0.000 0.200 62 R C -0.072 176.023 176.300 -0.341 0.000 0.893 62 R CA 0.215 56.155 56.100 -0.266 0.000 1.042 62 R CB -0.114 30.092 30.300 -0.157 0.000 1.059 62 R HN 0.223 nan 8.270 nan 0.000 0.530 63 T N 1.337 115.763 114.554 -0.214 0.000 2.870 63 T HA 0.083 4.437 4.350 0.008 0.000 0.300 63 T C -0.453 174.153 174.700 -0.156 0.000 0.989 63 T CA 0.304 62.315 62.100 -0.147 0.000 1.139 63 T CB 0.453 69.282 68.868 -0.066 0.000 0.920 63 T HN 0.191 nan 8.240 nan 0.000 0.537 64 H N 2.723 121.783 119.070 -0.016 0.000 2.697 64 H HA 0.316 4.877 4.556 0.008 0.000 0.270 64 H C -0.217 175.101 175.328 -0.017 0.000 1.188 64 H CA -0.631 55.408 56.048 -0.015 0.000 1.322 64 H CB 0.394 30.147 29.762 -0.015 0.000 1.405 64 H HN 0.343 nan 8.280 nan 0.000 0.502 65 L N 4.535 125.820 121.223 0.103 0.000 2.375 65 L HA 0.123 4.468 4.340 0.008 0.000 0.276 65 L C 0.804 177.691 176.870 0.029 0.000 1.162 65 L CA -0.440 54.426 54.840 0.044 0.000 0.991 65 L CB -0.373 41.698 42.059 0.020 0.000 1.315 65 L HN 0.630 nan 8.230 nan 0.000 0.431 66 T N -2.721 111.843 114.554 0.018 0.000 2.754 66 T HA 0.062 4.417 4.350 0.008 0.000 0.286 66 T C 1.160 175.851 174.700 -0.014 0.000 0.997 66 T CA -0.478 61.617 62.100 -0.007 0.000 0.982 66 T CB 1.609 70.464 68.868 -0.021 0.000 1.027 66 T HN 0.546 nan 8.240 nan 0.000 0.529 67 E N 1.200 121.388 120.200 -0.020 0.000 2.095 67 E HA -0.312 4.043 4.350 0.008 0.000 0.212 67 E C 1.292 177.878 176.600 -0.023 0.000 1.044 67 E CA 2.792 59.179 56.400 -0.022 0.000 0.857 67 E CB -0.861 28.826 29.700 -0.023 0.000 0.764 67 E HN 0.850 nan 8.360 nan 0.000 0.462 68 D N -0.499 119.888 120.400 -0.021 0.000 2.194 68 D HA -0.065 4.580 4.640 0.008 0.000 0.204 68 D C 2.044 178.331 176.300 -0.021 0.000 0.964 68 D CA 1.052 55.039 54.000 -0.021 0.000 0.846 68 D CB -0.099 40.689 40.800 -0.020 0.000 0.962 68 D HN 0.138 nan 8.370 nan 0.000 0.490 69 V N 0.898 120.801 119.914 -0.018 0.000 2.407 69 V HA -0.225 3.899 4.120 0.008 0.000 0.248 69 V C 2.240 178.318 176.094 -0.026 0.000 1.055 69 V CA 1.282 63.572 62.300 -0.018 0.000 1.049 69 V CB -0.397 31.421 31.823 -0.008 0.000 0.662 69 V HN 0.253 nan 8.190 nan 0.000 0.455 70 I N 0.169 120.722 120.570 -0.028 0.000 2.163 70 I HA -0.208 3.967 4.170 0.008 0.000 0.240 70 I C 2.369 178.460 176.117 -0.045 0.000 1.081 70 I CA 1.498 62.775 61.300 -0.040 0.000 1.353 70 I CB -0.621 37.356 38.000 -0.040 0.000 1.054 70 I HN 0.322 nan 8.210 nan 0.000 0.407 71 N N 1.438 120.116 118.700 -0.037 0.000 2.069 71 N HA -0.254 4.490 4.740 0.008 0.000 0.196 71 N C 1.814 177.299 175.510 -0.040 0.000 1.024 71 N CA 1.975 55.003 53.050 -0.036 0.000 0.869 71 N CB -0.648 37.822 38.487 -0.029 0.000 1.035 71 N HN 0.431 nan 8.380 nan 0.000 0.434 72 A N 0.235 123.033 122.820 -0.037 0.000 1.972 72 A HA 0.162 4.486 4.320 0.008 0.000 0.219 72 A C 1.174 178.729 177.584 -0.049 0.000 1.169 72 A CA 1.175 53.190 52.037 -0.037 0.000 0.635 72 A CB -0.627 18.355 19.000 -0.031 0.000 0.810 72 A HN 0.342 nan 8.150 nan 0.000 0.446 73 A N 0.050 122.834 122.820 -0.060 0.000 2.437 73 A HA 0.448 4.773 4.320 0.008 0.000 0.303 73 A C 0.701 178.223 177.584 -0.103 0.000 1.324 73 A CA -0.002 51.985 52.037 -0.082 0.000 0.983 73 A CB -0.083 18.863 19.000 -0.090 0.000 1.142 73 A HN 0.449 nan 8.150 nan 0.000 0.541 74 E N 1.427 121.565 120.200 -0.103 0.000 2.152 74 E HA -0.091 4.264 4.350 0.008 0.000 0.192 74 E C 1.233 177.733 176.600 -0.167 0.000 0.983 74 E CA 1.150 57.484 56.400 -0.110 0.000 0.818 74 E CB 0.147 29.796 29.700 -0.086 0.000 0.758 74 E HN 0.555 nan 8.360 nan 0.000 0.467 75 K N -0.103 120.151 120.400 -0.244 0.000 2.418 75 K HA 0.111 4.436 4.320 0.008 0.000 0.195 75 K C -0.145 176.180 176.600 -0.457 0.000 1.035 75 K CA -0.094 55.931 56.287 -0.436 0.000 1.003 75 K CB -0.072 32.011 32.500 -0.696 0.000 0.793 75 K HN 0.050 nan 8.250 nan 0.000 0.494 76 L N 0.550 121.586 121.223 -0.312 0.000 2.513 76 L HA -0.037 4.307 4.340 0.008 0.000 0.272 76 L C 0.775 177.463 176.870 -0.303 0.000 1.187 76 L CA 0.434 55.090 54.840 -0.306 0.000 0.895 76 L CB 0.806 42.744 42.059 -0.202 0.000 1.147 76 L HN -0.075 nan 8.230 nan 0.000 0.483 77 V N 4.269 123.921 119.914 -0.437 0.000 2.854 77 V HA 0.557 4.682 4.120 0.008 0.000 0.236 77 V C 0.550 176.492 176.094 -0.253 0.000 1.157 77 V CA 0.694 62.773 62.300 -0.369 0.000 1.187 77 V CB 0.124 31.577 31.823 -0.617 0.000 0.949 77 V HN 0.880 nan 8.190 nan 0.000 0.488 78 A N -0.340 122.284 122.820 -0.327 0.000 2.594 78 A HA 0.829 5.154 4.320 0.008 0.000 0.291 78 A C -1.529 176.099 177.584 0.073 0.000 1.105 78 A CA -0.450 51.554 52.037 -0.055 0.000 0.694 78 A CB 1.586 20.709 19.000 0.204 0.000 1.291 78 A HN 0.175 nan 8.150 nan 0.000 0.410 79 I N 0.836 121.445 120.570 0.066 0.000 2.433 79 I HA 0.557 4.731 4.170 0.008 0.000 0.292 79 I C 0.509 176.737 176.117 0.185 0.000 1.001 79 I CA -0.552 60.811 61.300 0.104 0.000 1.119 79 I CB 2.309 40.313 38.000 0.006 0.000 1.289 79 I HN 0.743 nan 8.210 nan 0.000 0.438 80 G N 4.880 113.821 108.800 0.235 0.000 2.533 80 G HA2 0.418 4.382 3.960 0.008 0.000 0.310 80 G HA3 0.418 4.382 3.960 0.008 0.000 0.310 80 G C -0.758 174.260 174.900 0.197 0.000 1.266 80 G CA -0.265 44.942 45.100 0.177 0.000 0.967 80 G HN 0.675 nan 8.290 nan 0.000 0.493 81 C N 3.166 122.511 119.300 0.074 0.000 2.383 81 C HA 0.190 4.655 4.460 0.008 0.000 0.350 81 C C 0.341 175.343 174.990 0.019 0.000 1.173 81 C CA -0.701 58.367 59.018 0.085 0.000 1.645 81 C CB -1.737 26.014 27.740 0.018 0.000 2.221 81 C HN 0.622 nan 8.230 nan 0.000 0.528 82 F N 3.463 123.424 119.950 0.020 0.000 2.651 82 F HA 0.319 4.851 4.527 0.008 0.000 0.369 82 F C 1.342 177.139 175.800 -0.004 0.000 1.187 82 F CA 0.093 58.103 58.000 0.016 0.000 1.335 82 F CB -0.559 38.464 39.000 0.038 0.000 1.707 82 F HN 0.850 nan 8.300 nan 0.000 0.637 83 C N -1.767 117.556 119.300 0.040 0.000 3.056 83 C HA 0.336 4.801 4.460 0.008 0.000 0.336 83 C C 1.124 176.083 174.990 -0.052 0.000 1.356 83 C CA -1.463 57.557 59.018 0.004 0.000 1.216 83 C CB 0.225 27.971 27.740 0.011 0.000 1.391 83 C HN 0.339 nan 8.230 nan 0.000 0.445 84 I N 1.700 122.231 120.570 -0.064 0.000 2.339 84 I HA 0.188 4.363 4.170 0.008 0.000 0.245 84 I C 1.831 177.900 176.117 -0.079 0.000 1.096 84 I CA 1.773 63.017 61.300 -0.093 0.000 1.408 84 I CB -0.790 37.166 38.000 -0.074 0.000 1.092 84 I HN 0.953 nan 8.210 nan 0.000 0.423 85 G N 0.443 109.210 108.800 -0.055 0.000 2.527 85 G HA2 0.290 4.254 3.960 0.008 0.000 0.248 85 G HA3 0.290 4.254 3.960 0.008 0.000 0.248 85 G C 0.599 175.480 174.900 -0.032 0.000 1.231 85 G CA 0.311 45.389 45.100 -0.037 0.000 0.838 85 G HN 0.357 nan 8.290 nan 0.000 0.570 86 T N -2.084 112.456 114.554 -0.023 0.000 3.087 86 T HA 0.099 4.453 4.350 0.008 0.000 0.283 86 T C 1.349 176.049 174.700 0.001 0.000 0.956 86 T CA -0.083 62.006 62.100 -0.019 0.000 0.894 86 T CB -0.182 68.662 68.868 -0.039 0.000 1.160 86 T HN 0.496 nan 8.240 nan 0.000 0.532 87 N N 2.457 121.166 118.700 0.015 0.000 2.184 87 N HA -0.202 4.542 4.740 0.008 0.000 0.190 87 N C 2.134 177.688 175.510 0.073 0.000 1.011 87 N CA 1.474 54.546 53.050 0.037 0.000 0.867 87 N CB -0.112 38.406 38.487 0.050 0.000 0.993 87 N HN 0.570 nan 8.380 nan 0.000 0.433 88 Q N 0.956 120.809 119.800 0.088 0.000 2.291 88 Q HA -0.042 4.303 4.340 0.008 0.000 0.205 88 Q C 0.380 176.463 176.000 0.139 0.000 0.970 88 Q CA 0.844 56.754 55.803 0.179 0.000 0.876 88 Q CB -0.165 28.590 28.738 0.028 0.000 0.935 88 Q HN 0.121 nan 8.270 nan 0.000 0.455 89 V N 2.955 122.904 119.914 0.059 0.000 2.427 89 V HA 0.133 4.257 4.120 0.008 0.000 0.286 89 V C -0.353 175.746 176.094 0.009 0.000 1.034 89 V CA -0.877 61.440 62.300 0.027 0.000 0.893 89 V CB 1.568 33.391 31.823 0.001 0.000 0.982 89 V HN 0.100 nan 8.190 nan 0.000 0.452 90 D N 3.930 124.330 120.400 0.001 0.000 2.359 90 D HA 0.168 4.813 4.640 0.008 0.000 0.250 90 D C 0.911 177.197 176.300 -0.023 0.000 1.264 90 D CA 0.196 54.189 54.000 -0.012 0.000 0.911 90 D CB 0.905 41.696 40.800 -0.016 0.000 1.056 90 D HN 0.461 nan 8.370 nan 0.000 0.499 91 L N 2.689 123.896 121.223 -0.026 0.000 2.109 91 L HA -0.089 4.256 4.340 0.008 0.000 0.207 91 L C 1.665 178.517 176.870 -0.030 0.000 1.086 91 L CA 0.620 55.438 54.840 -0.037 0.000 0.760 91 L CB -0.070 41.965 42.059 -0.039 0.000 0.910 91 L HN 0.302 nan 8.230 nan 0.000 0.437 92 D N 0.543 120.928 120.400 -0.024 0.000 2.144 92 D HA -0.142 4.502 4.640 0.008 0.000 0.200 92 D C 2.246 178.535 176.300 -0.019 0.000 0.978 92 D CA 1.482 55.469 54.000 -0.020 0.000 0.833 92 D CB 0.009 40.798 40.800 -0.019 0.000 0.961 92 D HN 0.298 nan 8.370 nan 0.000 0.470 93 A N 1.140 123.946 122.820 -0.022 0.000 1.898 93 A HA -0.014 4.311 4.320 0.008 0.000 0.216 93 A C 2.321 179.889 177.584 -0.028 0.000 1.181 93 A CA 2.086 54.109 52.037 -0.024 0.000 0.620 93 A CB -0.610 18.375 19.000 -0.025 0.000 0.819 93 A HN 0.237 nan 8.150 nan 0.000 0.442 94 A N -0.139 122.659 122.820 -0.037 0.000 1.898 94 A HA 0.212 4.537 4.320 0.008 0.000 0.216 94 A C 2.517 180.084 177.584 -0.028 0.000 1.181 94 A CA 1.975 53.980 52.037 -0.054 0.000 0.620 94 A CB -1.045 17.905 19.000 -0.083 0.000 0.819 94 A HN 1.006 nan 8.150 nan 0.000 0.442 95 A N -0.075 122.750 122.820 0.008 0.000 1.865 95 A HA -0.193 4.132 4.320 0.008 0.000 0.217 95 A C 2.079 179.697 177.584 0.057 0.000 1.191 95 A CA 1.855 53.945 52.037 0.089 0.000 0.623 95 A CB -0.556 18.473 19.000 0.048 0.000 0.826 95 A HN 0.493 nan 8.150 nan 0.000 0.444 96 K N -0.827 119.578 120.400 0.009 0.000 2.228 96 K HA -0.154 4.171 4.320 0.008 0.000 0.205 96 K C 1.555 178.158 176.600 0.006 0.000 1.045 96 K CA 1.371 57.658 56.287 -0.001 0.000 0.931 96 K CB -0.129 32.365 32.500 -0.010 0.000 0.727 96 K HN 0.372 nan 8.250 nan 0.000 0.458 97 R N -0.763 119.740 120.500 0.005 0.000 2.393 97 R HA 0.067 4.412 4.340 0.008 0.000 0.244 97 R C 0.664 176.967 176.300 0.006 0.000 0.920 97 R CA 0.597 56.693 56.100 -0.007 0.000 1.076 97 R CB 1.004 31.283 30.300 -0.034 0.000 1.119 97 R HN 0.323 nan 8.270 nan 0.000 0.524 98 G N 2.070 110.916 108.800 0.077 0.000 2.160 98 G HA2 -0.236 3.728 3.960 0.008 0.000 0.244 98 G HA3 -0.236 3.728 3.960 0.008 0.000 0.244 98 G C 0.045 174.883 174.900 -0.103 0.000 1.022 98 G CA -0.223 44.969 45.100 0.153 0.000 0.741 98 G HN 0.281 nan 8.290 nan 0.000 0.508 99 I N 1.968 122.431 120.570 -0.178 0.000 2.371 99 I HA 0.259 4.433 4.170 0.008 0.000 0.282 99 I C -1.976 173.818 176.117 -0.538 0.000 1.031 99 I CA -2.339 58.761 61.300 -0.334 0.000 1.180 99 I CB 1.527 39.410 38.000 -0.195 0.000 1.336 99 I HN -0.101 nan 8.210 nan 0.000 0.467 100 P HA 0.096 nan 4.420 nan 0.000 0.271 100 P C -0.484 176.401 177.300 -0.692 0.000 1.216 100 P CA -0.065 62.387 63.100 -1.079 0.000 0.776 100 P CB 1.312 32.066 31.700 -1.577 0.000 0.881 101 V N 4.221 123.764 119.914 -0.617 0.000 2.417 101 V HA 0.379 4.504 4.120 0.008 0.000 0.291 101 V C 0.023 175.780 176.094 -0.561 0.000 1.024 101 V CA -0.269 61.790 62.300 -0.402 0.000 0.861 101 V CB 0.397 32.091 31.823 -0.214 0.000 0.985 101 V HN 0.347 nan 8.190 nan 0.000 0.436 102 F N 4.301 124.158 119.950 -0.156 0.000 2.523 102 F HA 0.688 5.219 4.527 0.008 0.000 0.329 102 F C 0.509 176.215 175.800 -0.156 0.000 1.061 102 F CA -0.504 57.403 58.000 -0.155 0.000 0.967 102 F CB 1.865 40.765 39.000 -0.166 0.000 1.218 102 F HN 0.665 nan 8.300 nan 0.000 0.480 103 N N 0.577 119.287 118.700 0.017 0.000 3.278 103 N HA 0.713 5.458 4.740 0.008 0.000 0.307 103 N C -1.870 173.561 175.510 -0.131 0.000 1.551 103 N CA -1.005 51.995 53.050 -0.083 0.000 0.794 103 N CB 1.410 39.839 38.487 -0.096 0.000 1.770 103 N HN 0.567 nan 8.380 nan 0.000 0.612 104 A N 0.336 123.059 122.820 -0.163 0.000 2.842 104 A HA 0.488 4.813 4.320 0.008 0.000 0.339 104 A C -1.981 175.461 177.584 -0.235 0.000 1.177 104 A CA -1.224 50.707 52.037 -0.176 0.000 0.797 104 A CB 0.646 19.558 19.000 -0.147 0.000 1.094 104 A HN 0.611 nan 8.150 nan 0.000 0.474 105 P HA 0.018 nan 4.420 nan 0.000 0.225 105 P C 0.020 176.892 177.300 -0.712 0.000 1.156 105 P CA 0.971 63.671 63.100 -0.667 0.000 0.787 105 P CB 0.051 31.109 31.700 -1.070 0.000 0.802 106 F N -0.285 119.560 119.950 -0.176 0.000 2.835 106 F HA 0.219 4.751 4.527 0.008 0.000 0.342 106 F C 1.439 177.143 175.800 -0.159 0.000 1.202 106 F CA -0.382 57.460 58.000 -0.263 0.000 1.240 106 F CB -0.617 38.060 39.000 -0.538 0.000 1.005 106 F HN -0.134 nan 8.300 nan 0.000 0.507 107 S N -1.919 113.788 115.700 0.012 0.000 2.535 107 S HA 0.095 4.570 4.470 0.008 0.000 0.214 107 S C 0.937 175.542 174.600 0.008 0.000 0.980 107 S CA -0.016 58.186 58.200 0.003 0.000 0.907 107 S CB -0.253 62.930 63.200 -0.029 0.000 0.790 107 S HN 0.412 nan 8.310 nan 0.000 0.510 108 N N 0.988 119.700 118.700 0.019 0.000 2.203 108 N HA 0.108 4.852 4.740 0.008 0.000 0.207 108 N C 0.400 175.927 175.510 0.029 0.000 1.130 108 N CA 0.290 53.354 53.050 0.023 0.000 0.861 108 N CB 0.336 38.840 38.487 0.029 0.000 1.005 108 N HN 0.289 nan 8.380 nan 0.000 0.507 109 T N 1.516 116.088 114.554 0.031 0.000 2.622 109 T HA -0.184 4.171 4.350 0.008 0.000 0.266 109 T C 2.021 176.716 174.700 -0.008 0.000 1.047 109 T CA 1.322 63.435 62.100 0.022 0.000 1.159 109 T CB -0.046 68.842 68.868 0.034 0.000 0.863 109 T HN 0.217 nan 8.240 nan 0.000 0.422 110 R N 1.124 121.619 120.500 -0.009 0.000 2.096 110 R HA 0.000 4.345 4.340 0.008 0.000 0.235 110 R C 2.532 178.829 176.300 -0.005 0.000 1.127 110 R CA 1.602 57.693 56.100 -0.015 0.000 0.968 110 R CB -0.622 29.670 30.300 -0.013 0.000 0.861 110 R HN 0.203 nan 8.270 nan 0.000 0.440 111 S N -0.604 115.100 115.700 0.006 0.000 2.382 111 S HA -0.089 4.386 4.470 0.008 0.000 0.228 111 S C 1.800 176.414 174.600 0.023 0.000 1.027 111 S CA 1.334 59.543 58.200 0.016 0.000 0.991 111 S CB -0.112 63.101 63.200 0.023 0.000 0.823 111 S HN 0.174 nan 8.310 nan 0.000 0.469 112 V N 1.801 121.730 119.914 0.026 0.000 2.379 112 V HA -0.105 4.020 4.120 0.008 0.000 0.245 112 V C 2.624 178.734 176.094 0.027 0.000 1.044 112 V CA 1.475 63.801 62.300 0.044 0.000 1.036 112 V CB -1.220 30.643 31.823 0.066 0.000 0.664 112 V HN 0.512 nan 8.190 nan 0.000 0.453 113 A N -0.080 122.726 122.820 -0.022 0.000 1.865 113 A HA -0.272 4.053 4.320 0.008 0.000 0.217 113 A C 2.184 179.765 177.584 -0.006 0.000 1.191 113 A CA 2.069 54.078 52.037 -0.046 0.000 0.623 113 A CB -0.545 18.411 19.000 -0.073 0.000 0.826 113 A HN 0.609 nan 8.150 nan 0.000 0.444 114 E N -0.871 119.329 120.200 -0.000 0.000 2.110 114 E HA -0.195 4.160 4.350 0.008 0.000 0.193 114 E C 1.958 178.570 176.600 0.021 0.000 0.988 114 E CA 1.178 57.584 56.400 0.009 0.000 0.804 114 E CB -0.277 29.427 29.700 0.008 0.000 0.745 114 E HN 0.508 nan 8.360 nan 0.000 0.458 115 L N 0.781 122.021 121.223 0.029 0.000 2.012 115 L HA -0.176 4.169 4.340 0.008 0.000 0.210 115 L C 2.275 179.171 176.870 0.043 0.000 1.073 115 L CA 1.418 56.280 54.840 0.036 0.000 0.748 115 L CB -0.399 41.686 42.059 0.043 0.000 0.891 115 L HN -0.072 nan 8.230 nan 0.000 0.431 116 V N -0.149 119.800 119.914 0.058 0.000 2.392 116 V HA -0.303 3.821 4.120 0.008 0.000 0.249 116 V C 2.525 178.651 176.094 0.053 0.000 1.059 116 V CA 1.652 63.995 62.300 0.073 0.000 1.051 116 V CB -0.602 31.301 31.823 0.133 0.000 0.658 116 V HN 0.387 nan 8.190 nan 0.000 0.455 117 I N 0.836 121.430 120.570 0.039 0.000 2.179 117 I HA -0.151 4.024 4.170 0.008 0.000 0.242 117 I C 2.651 178.784 176.117 0.026 0.000 1.088 117 I CA 2.050 63.368 61.300 0.029 0.000 1.357 117 I CB -1.776 36.235 38.000 0.018 0.000 1.051 117 I HN 0.397 nan 8.210 nan 0.000 0.409 118 G N 0.528 109.343 108.800 0.025 0.000 2.446 118 G HA2 -0.234 3.731 3.960 0.008 0.000 0.217 118 G HA3 -0.234 3.731 3.960 0.008 0.000 0.217 118 G C 1.562 176.477 174.900 0.027 0.000 1.168 118 G CA 0.503 45.617 45.100 0.024 0.000 0.771 118 G HN 0.441 nan 8.290 nan 0.000 0.551 119 E N 0.204 120.421 120.200 0.030 0.000 2.077 119 E HA -0.131 4.224 4.350 0.008 0.000 0.193 119 E C 2.530 179.148 176.600 0.030 0.000 0.989 119 E CA 1.281 57.699 56.400 0.030 0.000 0.800 119 E CB -0.229 29.489 29.700 0.030 0.000 0.746 119 E HN 0.549 nan 8.360 nan 0.000 0.452 120 L N -0.760 120.483 121.223 0.033 0.000 2.156 120 L HA -0.052 4.292 4.340 0.008 0.000 0.208 120 L C 2.083 178.975 176.870 0.036 0.000 1.095 120 L CA 1.341 56.202 54.840 0.035 0.000 0.770 120 L CB -0.674 41.408 42.059 0.039 0.000 0.914 120 L HN -0.003 nan 8.230 nan 0.000 0.439 121 L N -0.407 120.836 121.223 0.032 0.000 1.989 121 L HA -0.216 4.129 4.340 0.008 0.000 0.211 121 L C 2.705 179.593 176.870 0.031 0.000 1.071 121 L CA 1.683 56.541 54.840 0.031 0.000 0.749 121 L CB -0.579 41.494 42.059 0.023 0.000 0.890 121 L HN 0.348 nan 8.230 nan 0.000 0.431 122 L N -0.944 120.295 121.223 0.027 0.000 2.156 122 L HA -0.200 4.145 4.340 0.008 0.000 0.208 122 L C 2.495 179.381 176.870 0.028 0.000 1.095 122 L CA 0.865 55.719 54.840 0.024 0.000 0.770 122 L CB -0.401 41.671 42.059 0.022 0.000 0.914 122 L HN 0.305 nan 8.230 nan 0.000 0.439 123 L N -0.300 120.942 121.223 0.033 0.000 2.017 123 L HA -0.238 4.106 4.340 0.008 0.000 0.208 123 L C 2.527 179.427 176.870 0.050 0.000 1.073 123 L CA 1.239 56.101 54.840 0.036 0.000 0.745 123 L CB -0.410 41.667 42.059 0.031 0.000 0.894 123 L HN 0.260 nan 8.230 nan 0.000 0.432 124 L N -0.578 120.684 121.223 0.066 0.000 2.187 124 L HA -0.193 4.151 4.340 0.008 0.000 0.213 124 L C 2.393 179.331 176.870 0.114 0.000 1.100 124 L CA 0.862 55.772 54.840 0.117 0.000 0.765 124 L CB -0.367 41.767 42.059 0.126 0.000 0.904 124 L HN 0.261 nan 8.230 nan 0.000 0.437 125 R N -0.166 120.365 120.500 0.052 0.000 2.334 125 R HA 0.165 4.509 4.340 0.008 0.000 0.216 125 R C 1.286 177.576 176.300 -0.015 0.000 0.905 125 R CA 0.720 56.823 56.100 0.005 0.000 1.064 125 R CB -0.016 30.283 30.300 -0.002 0.000 1.046 125 R HN 0.363 nan 8.270 nan 0.000 0.508 126 G N 0.935 109.738 108.800 0.006 0.000 2.179 126 G HA2 -0.274 3.691 3.960 0.008 0.000 0.257 126 G HA3 -0.274 3.691 3.960 0.008 0.000 0.257 126 G C 0.918 175.813 174.900 -0.010 0.000 1.010 126 G CA 0.525 45.624 45.100 -0.001 0.000 0.736 126 G HN 0.216 nan 8.290 nan 0.000 0.513 127 V N 0.603 120.514 119.914 -0.005 0.000 2.358 127 V HA -0.114 4.011 4.120 0.008 0.000 0.246 127 V C 0.966 177.065 176.094 0.009 0.000 1.047 127 V CA 2.560 64.855 62.300 -0.008 0.000 1.035 127 V CB -0.867 30.954 31.823 -0.003 0.000 0.658 127 V HN 0.392 nan 8.190 nan 0.000 0.452 128 P HA -0.219 nan 4.420 nan 0.000 0.215 128 P C 1.678 179.000 177.300 0.038 0.000 1.157 128 P CA 1.730 64.851 63.100 0.034 0.000 0.874 128 P CB 0.065 31.791 31.700 0.043 0.000 0.790 129 E N -0.630 119.591 120.200 0.035 0.000 2.150 129 E HA -0.154 4.200 4.350 0.008 0.000 0.193 129 E C 1.899 178.512 176.600 0.021 0.000 0.985 129 E CA 1.173 57.596 56.400 0.037 0.000 0.814 129 E CB -0.554 29.168 29.700 0.037 0.000 0.752 129 E HN 0.082 nan 8.360 nan 0.000 0.466 130 A N 0.827 123.644 122.820 -0.004 0.000 1.897 130 A HA -0.180 4.145 4.320 0.008 0.000 0.215 130 A C 2.025 179.606 177.584 -0.005 0.000 1.181 130 A CA 1.532 53.545 52.037 -0.040 0.000 0.620 130 A CB -0.756 18.188 19.000 -0.094 0.000 0.821 130 A HN 0.345 nan 8.150 nan 0.000 0.443 131 N N 0.437 119.159 118.700 0.036 0.000 2.104 131 N HA -0.115 4.630 4.740 0.008 0.000 0.190 131 N C 1.717 177.348 175.510 0.201 0.000 1.024 131 N CA 2.058 55.188 53.050 0.134 0.000 0.853 131 N CB -0.342 38.216 38.487 0.119 0.000 1.008 131 N HN 0.355 nan 8.380 nan 0.000 0.424 132 A N 0.451 123.331 122.820 0.100 0.000 1.873 132 A HA -0.116 4.208 4.320 0.008 0.000 0.215 132 A C 2.135 179.780 177.584 0.102 0.000 1.186 132 A CA 1.511 53.597 52.037 0.081 0.000 0.616 132 A CB -0.529 18.501 19.000 0.050 0.000 0.823 132 A HN 0.365 nan 8.150 nan 0.000 0.442 133 K N -0.274 120.171 120.400 0.075 0.000 2.063 133 K HA -0.087 4.237 4.320 0.008 0.000 0.208 133 K C 2.301 178.956 176.600 0.091 0.000 1.048 133 K CA 1.199 57.528 56.287 0.069 0.000 0.928 133 K CB -0.349 32.175 32.500 0.041 0.000 0.713 133 K HN 0.445 nan 8.250 nan 0.000 0.442 134 A N 1.185 124.058 122.820 0.087 0.000 1.902 134 A HA -0.199 4.125 4.320 0.008 0.000 0.217 134 A C 1.813 179.440 177.584 0.072 0.000 1.181 134 A CA 1.402 53.482 52.037 0.072 0.000 0.623 134 A CB -0.776 18.230 19.000 0.009 0.000 0.818 134 A HN 0.343 nan 8.150 nan 0.000 0.443 135 H N -0.130 118.966 119.070 0.045 0.000 2.457 135 H HA -0.053 4.508 4.556 0.008 0.000 0.294 135 H C 1.225 176.578 175.328 0.042 0.000 1.064 135 H CA 1.406 57.480 56.048 0.043 0.000 1.330 135 H CB 0.055 29.838 29.762 0.034 0.000 1.395 135 H HN 0.617 nan 8.280 nan 0.000 0.541 136 R N 0.195 120.787 120.500 0.153 0.000 2.555 136 R HA 0.236 4.581 4.340 0.008 0.000 0.272 136 R C 0.980 177.328 176.300 0.080 0.000 1.089 136 R CA 0.422 56.581 56.100 0.097 0.000 1.126 136 R CB 0.090 30.434 30.300 0.074 0.000 1.250 136 R HN 0.155 nan 8.270 nan 0.000 0.551 137 G N 0.304 109.155 108.800 0.085 0.000 2.143 137 G HA2 -0.260 3.704 3.960 0.008 0.000 0.248 137 G HA3 -0.260 3.704 3.960 0.008 0.000 0.248 137 G C -0.060 174.904 174.900 0.106 0.000 0.991 137 G CA 0.138 45.287 45.100 0.083 0.000 0.689 137 G HN 0.222 nan 8.290 nan 0.000 0.522 138 V N 1.020 121.006 119.914 0.120 0.000 2.417 138 V HA 0.577 4.702 4.120 0.008 0.000 0.291 138 V C 0.184 176.395 176.094 0.196 0.000 1.024 138 V CA -1.017 61.364 62.300 0.136 0.000 0.861 138 V CB 1.749 33.626 31.823 0.090 0.000 0.985 138 V HN 0.325 nan 8.190 nan 0.000 0.436 139 W N 6.000 127.304 121.300 0.006 0.000 2.335 139 W HA 0.399 5.063 4.660 0.005 0.000 0.307 139 W C -0.171 176.352 176.519 0.006 0.000 1.117 139 W CA -0.503 56.844 57.345 0.003 0.000 1.228 139 W CB 1.250 30.709 29.460 -0.002 0.000 1.240 139 W HN 0.654 nan 8.180 nan 0.000 0.468 140 N N 5.808 124.388 118.700 -0.200 0.000 2.733 140 N HA 0.026 4.771 4.740 0.008 0.000 0.271 140 N C -1.027 174.332 175.510 -0.252 0.000 1.720 140 N CA -0.147 52.822 53.050 -0.135 0.000 0.803 140 N CB 0.566 39.011 38.487 -0.068 0.000 1.208 140 N HN 0.364 nan 8.380 nan 0.000 0.498 141 K N 3.308 123.528 120.400 -0.299 0.000 2.312 141 K HA 0.332 4.657 4.320 0.008 0.000 0.287 141 K C -0.614 175.933 176.600 -0.089 0.000 1.062 141 K CA -0.188 55.954 56.287 -0.242 0.000 0.934 141 K CB 0.450 32.873 32.500 -0.127 0.000 1.027 141 K HN 0.455 nan 8.250 nan 0.000 0.478 142 L N 0.667 121.831 121.223 -0.098 0.000 2.794 142 L HA 0.611 4.956 4.340 0.008 0.000 0.261 142 L C -0.921 175.895 176.870 -0.090 0.000 0.989 142 L CA -0.806 53.994 54.840 -0.068 0.000 0.900 142 L CB 1.435 43.461 42.059 -0.055 0.000 1.473 142 L HN 0.600 nan 8.230 nan 0.000 0.414 143 A N 1.123 123.891 122.820 -0.088 0.000 2.167 143 A HA 0.672 4.996 4.320 0.008 0.000 0.208 143 A C 1.094 178.571 177.584 -0.178 0.000 1.198 143 A CA 0.655 52.617 52.037 -0.124 0.000 0.863 143 A CB -0.057 18.886 19.000 -0.095 0.000 0.904 143 A HN 1.130 nan 8.150 nan 0.000 0.484 144 A N -0.200 122.541 122.820 -0.131 0.000 2.524 144 A HA 0.438 4.763 4.320 0.008 0.000 0.250 144 A C 1.598 179.077 177.584 -0.176 0.000 1.078 144 A CA 0.673 52.632 52.037 -0.131 0.000 0.761 144 A CB -0.865 18.098 19.000 -0.062 0.000 1.012 144 A HN 1.990 nan 8.150 nan 0.000 0.500 145 G N 2.022 110.659 108.800 -0.272 0.000 2.179 145 G HA2 -0.218 3.747 3.960 0.008 0.000 0.260 145 G HA3 -0.218 3.747 3.960 0.008 0.000 0.260 145 G C 0.475 175.097 174.900 -0.463 0.000 0.977 145 G CA 0.503 45.456 45.100 -0.245 0.000 0.641 145 G HN 1.153 nan 8.290 nan 0.000 0.533 146 S N -0.231 115.089 115.700 -0.634 0.000 2.541 146 S HA 0.845 5.320 4.470 0.008 0.000 0.283 146 S C -0.677 173.478 174.600 -0.742 0.000 1.196 146 S CA -0.235 57.687 58.200 -0.464 0.000 1.062 146 S CB 1.036 64.087 63.200 -0.249 0.000 1.009 146 S HN 0.361 nan 8.310 nan 0.000 0.502 147 F N 0.681 120.628 119.950 -0.005 0.000 2.591 147 F HA 0.339 4.870 4.527 0.007 0.000 0.309 147 F C 0.300 176.098 175.800 -0.003 0.000 1.098 147 F CA -0.979 57.020 58.000 -0.002 0.000 0.937 147 F CB 1.342 40.343 39.000 0.002 0.000 1.250 147 F HN 0.457 nan 8.300 nan 0.000 0.447 148 E N 0.685 121.004 120.200 0.198 0.000 2.404 148 E HA 0.369 4.724 4.350 0.008 0.000 0.261 148 E C 0.394 177.056 176.600 0.103 0.000 1.074 148 E CA 0.136 56.602 56.400 0.111 0.000 0.917 148 E CB 1.133 30.878 29.700 0.075 0.000 0.965 148 E HN 0.740 nan 8.360 nan 0.000 0.433 149 A N 3.498 126.350 122.820 0.053 0.000 1.970 149 A HA -0.074 4.251 4.320 0.008 0.000 0.216 149 A C 1.294 178.865 177.584 -0.021 0.000 1.170 149 A CA 0.418 52.467 52.037 0.021 0.000 0.645 149 A CB 0.044 19.051 19.000 0.012 0.000 0.816 149 A HN 0.443 nan 8.150 nan 0.000 0.447 150 R N 0.186 120.669 120.500 -0.028 0.000 2.484 150 R HA 0.219 4.564 4.340 0.008 0.000 0.293 150 R C 1.066 177.314 176.300 -0.087 0.000 1.023 150 R CA 1.194 57.247 56.100 -0.077 0.000 1.037 150 R CB -0.337 29.933 30.300 -0.050 0.000 0.951 150 R HN 0.907 nan 8.270 nan 0.000 0.418 151 G N 3.562 112.233 108.800 -0.216 0.000 2.217 151 G HA2 -0.225 3.740 3.960 0.008 0.000 0.246 151 G HA3 -0.225 3.740 3.960 0.008 0.000 0.246 151 G C -0.116 174.790 174.900 0.009 0.000 0.990 151 G CA 0.145 45.159 45.100 -0.144 0.000 0.627 151 G HN 0.532 nan 8.290 nan 0.000 0.522 152 K N 0.584 120.968 120.400 -0.027 0.000 2.090 152 K HA 0.553 4.877 4.320 0.008 0.000 0.250 152 K C 0.288 176.969 176.600 0.135 0.000 1.004 152 K CA -0.374 55.944 56.287 0.051 0.000 0.919 152 K CB 0.808 33.306 32.500 -0.002 0.000 1.045 152 K HN 0.275 nan 8.250 nan 0.000 0.471 153 K N 1.442 121.949 120.400 0.179 0.000 2.240 153 K HA 0.267 4.592 4.320 0.008 0.000 0.271 153 K C -0.545 176.175 176.600 0.201 0.000 1.018 153 K CA -0.831 55.629 56.287 0.288 0.000 0.874 153 K CB 0.955 33.624 32.500 0.282 0.000 1.098 153 K HN 0.194 nan 8.250 nan 0.000 0.458 154 L N 2.265 123.616 121.223 0.214 0.000 2.275 154 L HA 0.414 4.758 4.340 0.008 0.000 0.288 154 L C -0.099 176.917 176.870 0.243 0.000 1.046 154 L CA 0.174 55.119 54.840 0.175 0.000 0.805 154 L CB 1.232 43.370 42.059 0.132 0.000 1.193 154 L HN 0.676 nan 8.230 nan 0.000 0.426 155 G N 6.722 115.641 108.800 0.199 0.000 2.415 155 G HA2 0.514 4.478 3.960 0.008 0.000 0.317 155 G HA3 0.514 4.478 3.960 0.008 0.000 0.317 155 G C -0.588 174.442 174.900 0.216 0.000 1.152 155 G CA -0.426 44.802 45.100 0.214 0.000 0.956 155 G HN 0.610 nan 8.290 nan 0.000 0.458 156 I N 3.129 123.870 120.570 0.286 0.000 2.312 156 I HA 0.279 4.454 4.170 0.008 0.000 0.290 156 I C -0.104 176.220 176.117 0.345 0.000 1.008 156 I CA -0.496 60.999 61.300 0.326 0.000 1.226 156 I CB 1.631 39.859 38.000 0.379 0.000 1.371 156 I HN 0.246 nan 8.210 nan 0.000 0.468 157 I N 6.121 126.860 120.570 0.281 0.000 2.304 157 I HA 0.405 4.580 4.170 0.008 0.000 0.291 157 I C 0.604 176.878 176.117 0.261 0.000 1.018 157 I CA -0.112 61.363 61.300 0.291 0.000 1.260 157 I CB 1.043 39.168 38.000 0.209 0.000 1.390 157 I HN 0.837 nan 8.210 nan 0.000 0.475 158 G N 5.102 114.058 108.800 0.260 0.000 3.110 158 G HA2 -0.289 3.675 3.960 0.008 0.000 0.506 158 G HA3 -0.289 3.675 3.960 0.008 0.000 0.506 158 G C -0.880 174.135 174.900 0.192 0.000 1.077 158 G CA -0.756 44.458 45.100 0.191 0.000 0.960 158 G HN 0.617 nan 8.290 nan 0.000 0.434 159 Y N 3.229 123.494 120.300 -0.059 0.000 2.812 159 Y HA 0.525 5.079 4.550 0.007 0.000 0.354 159 Y C 1.075 176.824 175.900 -0.251 0.000 1.276 159 Y CA 0.225 58.163 58.100 -0.269 0.000 1.639 159 Y CB -0.030 37.951 38.460 -0.798 0.000 1.741 159 Y HN 0.688 nan 8.280 nan 0.000 0.479 160 G N 0.470 109.121 108.800 -0.248 0.000 3.099 160 G HA2 0.049 4.014 3.960 0.008 0.000 0.151 160 G HA3 0.049 4.014 3.960 0.008 0.000 0.151 160 G C 0.278 174.954 174.900 -0.373 0.000 1.265 160 G CA -0.280 44.657 45.100 -0.273 0.000 0.981 160 G HN 0.515 nan 8.290 nan 0.000 0.601 161 H N -0.725 118.169 119.070 -0.294 0.000 2.319 161 H HA -0.013 4.548 4.556 0.008 0.000 0.299 161 H C 2.471 177.650 175.328 -0.249 0.000 1.092 161 H CA 2.078 57.953 56.048 -0.289 0.000 1.302 161 H CB -0.010 29.592 29.762 -0.268 0.000 1.373 161 H HN 0.218 nan 8.280 nan 0.000 0.497 162 I N -0.745 119.782 120.570 -0.071 0.000 2.339 162 I HA -0.076 4.098 4.170 0.008 0.000 0.245 162 I C 2.734 178.633 176.117 -0.364 0.000 1.096 162 I CA 0.843 62.028 61.300 -0.192 0.000 1.408 162 I CB -0.439 37.462 38.000 -0.165 0.000 1.092 162 I HN 0.349 nan 8.210 nan 0.000 0.423 163 G N 0.533 109.126 108.800 -0.344 0.000 2.476 163 G HA2 -0.283 3.682 3.960 0.008 0.000 0.218 163 G HA3 -0.283 3.682 3.960 0.008 0.000 0.218 163 G C 1.646 176.334 174.900 -0.355 0.000 1.164 163 G CA 1.714 46.649 45.100 -0.276 0.000 0.768 163 G HN 0.259 nan 8.290 nan 0.000 0.560 164 T N 0.402 114.550 114.554 -0.676 0.000 2.684 164 T HA -0.196 4.159 4.350 0.008 0.000 0.267 164 T C 2.373 176.860 174.700 -0.354 0.000 1.036 164 T CA 1.931 63.533 62.100 -0.830 0.000 1.148 164 T CB -0.220 68.135 68.868 -0.854 0.000 0.863 164 T HN 0.436 nan 8.240 nan 0.000 0.436 165 Q N 0.591 120.226 119.800 -0.274 0.000 2.079 165 Q HA -0.025 4.319 4.340 0.008 0.000 0.200 165 Q C 2.147 178.075 176.000 -0.121 0.000 0.974 165 Q CA 1.183 56.888 55.803 -0.164 0.000 0.840 165 Q CB -0.719 27.938 28.738 -0.135 0.000 0.898 165 Q HN 0.430 nan 8.270 nan 0.000 0.430 166 L N 0.164 121.298 121.223 -0.149 0.000 2.013 166 L HA -0.071 4.273 4.340 0.008 0.000 0.212 166 L C 2.114 178.971 176.870 -0.021 0.000 1.073 166 L CA 2.652 57.437 54.840 -0.093 0.000 0.753 166 L CB -1.261 40.715 42.059 -0.139 0.000 0.890 166 L HN 0.349 nan 8.230 nan 0.000 0.432 167 G N -0.468 108.340 108.800 0.013 0.000 2.440 167 G HA2 -0.275 3.690 3.960 0.008 0.000 0.218 167 G HA3 -0.275 3.690 3.960 0.008 0.000 0.218 167 G C 1.657 176.584 174.900 0.045 0.000 1.154 167 G CA 1.208 46.361 45.100 0.089 0.000 0.767 167 G HN 0.495 nan 8.290 nan 0.000 0.552 168 I N 0.282 120.859 120.570 0.011 0.000 2.127 168 I HA -0.165 4.010 4.170 0.008 0.000 0.241 168 I C 2.783 178.894 176.117 -0.011 0.000 1.075 168 I CA 0.744 62.041 61.300 -0.004 0.000 1.334 168 I CB -0.201 37.782 38.000 -0.029 0.000 1.040 168 I HN 0.135 nan 8.210 nan 0.000 0.405 169 L N 0.306 121.518 121.223 -0.018 0.000 2.013 169 L HA -0.290 4.054 4.340 0.008 0.000 0.212 169 L C 2.832 179.695 176.870 -0.011 0.000 1.073 169 L CA 1.633 56.464 54.840 -0.016 0.000 0.753 169 L CB -0.767 41.282 42.059 -0.018 0.000 0.890 169 L HN 0.303 nan 8.230 nan 0.000 0.432 170 A N -0.335 122.483 122.820 -0.003 0.000 1.908 170 A HA -0.233 4.092 4.320 0.008 0.000 0.218 170 A C 2.135 179.702 177.584 -0.030 0.000 1.181 170 A CA 1.763 53.796 52.037 -0.006 0.000 0.627 170 A CB -0.473 18.537 19.000 0.017 0.000 0.818 170 A HN 0.477 nan 8.150 nan 0.000 0.445 171 E N 0.026 120.212 120.200 -0.023 0.000 2.110 171 E HA -0.119 4.235 4.350 0.008 0.000 0.193 171 E C 2.265 178.841 176.600 -0.040 0.000 0.988 171 E CA 1.204 57.582 56.400 -0.038 0.000 0.804 171 E CB -0.205 29.487 29.700 -0.012 0.000 0.745 171 E HN 0.603 nan 8.360 nan 0.000 0.458 172 S N 1.011 116.695 115.700 -0.027 0.000 2.402 172 S HA -0.148 4.327 4.470 0.008 0.000 0.233 172 S C 1.589 176.170 174.600 -0.032 0.000 1.030 172 S CA 0.858 59.043 58.200 -0.025 0.000 1.003 172 S CB -0.053 63.136 63.200 -0.018 0.000 0.813 172 S HN 0.100 nan 8.310 nan 0.000 0.477 173 L N 0.840 122.040 121.223 -0.038 0.000 2.591 173 L HA 0.316 4.661 4.340 0.008 0.000 0.228 173 L C 1.330 178.155 176.870 -0.075 0.000 1.133 173 L CA 0.637 55.451 54.840 -0.044 0.000 0.880 173 L CB -1.473 40.567 42.059 -0.032 0.000 1.033 173 L HN 0.419 nan 8.230 nan 0.000 0.450 177 V N 4.409 124.230 119.914 -0.154 0.000 2.384 177 V HA 0.540 4.665 4.120 0.008 0.000 0.287 177 V C -1.052 174.773 176.094 -0.449 0.000 1.020 177 V CA -0.950 61.268 62.300 -0.136 0.000 0.850 177 V CB 1.003 32.825 31.823 -0.003 0.000 0.987 177 V HN 0.635 nan 8.190 nan 0.000 0.436 178 Y N 5.004 125.367 120.300 0.104 0.000 2.485 178 Y HA 0.787 5.341 4.550 0.007 0.000 0.345 178 Y C -0.206 175.761 175.900 0.111 0.000 0.998 178 Y CA -1.000 57.112 58.100 0.021 0.000 1.059 178 Y CB 2.066 40.520 38.460 -0.010 0.000 1.234 178 Y HN 0.672 nan 8.280 nan 0.000 0.461 179 F N 0.330 120.326 119.950 0.077 0.000 2.599 179 F HA 0.687 5.219 4.527 0.007 0.000 0.311 179 F C -1.998 173.869 175.800 0.112 0.000 1.076 179 F CA -1.901 56.133 58.000 0.057 0.000 0.937 179 F CB 1.370 40.292 39.000 -0.130 0.000 1.282 179 F HN 0.444 nan 8.300 nan 0.000 0.460 180 Y N 2.214 122.665 120.300 0.252 0.000 2.376 180 Y HA 0.596 5.150 4.550 0.008 0.000 0.340 180 Y C -1.537 174.520 175.900 0.261 0.000 0.965 180 Y CA -0.476 57.719 58.100 0.158 0.000 1.078 180 Y CB 1.186 39.700 38.460 0.089 0.000 1.193 180 Y HN 0.900 nan 8.280 nan 0.000 0.452 181 D N 4.789 124.850 120.400 -0.566 0.000 2.661 181 D HA 0.165 4.809 4.640 0.008 0.000 0.228 181 D C 0.561 176.489 176.300 -0.620 0.000 1.210 181 D CA -0.436 53.326 54.000 -0.396 0.000 0.826 181 D CB 1.843 42.654 40.800 0.018 0.000 1.542 181 D HN 0.744 nan 8.370 nan 0.000 0.447 182 I N -0.983 119.378 120.570 -0.349 0.000 2.676 182 I HA 0.152 4.326 4.170 0.008 0.000 0.259 182 I C 0.744 176.795 176.117 -0.111 0.000 1.194 182 I CA 0.626 61.805 61.300 -0.201 0.000 1.473 182 I CB -0.010 37.956 38.000 -0.056 0.000 1.096 182 I HN 0.079 nan 8.210 nan 0.000 0.443 183 E N 1.896 122.048 120.200 -0.080 0.000 2.227 183 E HA 0.301 4.656 4.350 0.008 0.000 0.268 183 E C -0.579 176.014 176.600 -0.012 0.000 0.990 183 E CA -0.871 55.509 56.400 -0.033 0.000 0.856 183 E CB 0.828 30.521 29.700 -0.011 0.000 1.159 183 E HN 0.223 nan 8.360 nan 0.000 0.401 184 N N 2.780 121.482 118.700 0.004 0.000 2.442 184 N HA 0.093 4.838 4.740 0.008 0.000 0.265 184 N C -0.627 174.926 175.510 0.070 0.000 1.138 184 N CA 0.285 53.356 53.050 0.035 0.000 0.956 184 N CB 0.670 39.166 38.487 0.014 0.000 1.067 184 N HN 0.175 nan 8.380 nan 0.000 0.474 185 K N 1.355 121.849 120.400 0.156 0.000 2.208 185 K HA 0.348 4.672 4.320 0.008 0.000 0.247 185 K C -0.341 176.366 176.600 0.179 0.000 0.953 185 K CA -1.036 55.339 56.287 0.146 0.000 0.837 185 K CB 2.153 34.740 32.500 0.145 0.000 1.131 185 K HN 0.278 nan 8.250 nan 0.000 0.431 186 L N 3.902 125.196 121.223 0.117 0.000 2.315 186 L HA 0.247 4.591 4.340 0.008 0.000 0.283 186 L C -2.411 174.565 176.870 0.177 0.000 1.089 186 L CA -1.217 53.693 54.840 0.116 0.000 0.833 186 L CB 0.190 42.282 42.059 0.056 0.000 1.170 186 L HN 0.317 nan 8.230 nan 0.000 0.442 187 P HA 0.187 nan 4.420 nan 0.000 0.271 187 P C -0.982 176.419 177.300 0.167 0.000 1.218 187 P CA -0.083 63.139 63.100 0.203 0.000 0.780 187 P CB 0.564 32.373 31.700 0.181 0.000 0.901 188 L N 1.847 123.200 121.223 0.216 0.000 2.322 188 L HA 0.543 4.888 4.340 0.008 0.000 0.279 188 L C 1.412 178.338 176.870 0.092 0.000 1.036 188 L CA -0.300 54.613 54.840 0.122 0.000 0.807 188 L CB 0.828 42.941 42.059 0.091 0.000 1.226 188 L HN 0.714 nan 8.230 nan 0.000 0.433 189 G N 2.846 111.675 108.800 0.049 0.000 2.582 189 G HA2 -0.318 3.646 3.960 0.008 0.000 0.288 189 G HA3 -0.318 3.646 3.960 0.008 0.000 0.288 189 G C 0.310 175.227 174.900 0.028 0.000 1.247 189 G CA 0.127 45.247 45.100 0.033 0.000 0.972 189 G HN 0.772 nan 8.290 nan 0.000 0.557 190 N N 2.151 120.861 118.700 0.017 0.000 2.451 190 N HA 0.440 5.185 4.740 0.008 0.000 0.264 190 N C 0.670 176.153 175.510 -0.046 0.000 1.167 190 N CA 0.591 53.638 53.050 -0.005 0.000 0.898 190 N CB 0.653 39.144 38.487 0.007 0.000 1.176 190 N HN 0.918 nan 8.380 nan 0.000 0.507 191 A N 0.520 123.333 122.820 -0.011 0.000 2.407 191 A HA 0.442 4.767 4.320 0.008 0.000 0.248 191 A C 0.359 177.891 177.584 -0.087 0.000 1.082 191 A CA 0.351 52.370 52.037 -0.031 0.000 0.785 191 A CB 0.409 19.466 19.000 0.094 0.000 1.020 191 A HN 0.117 nan 8.150 nan 0.000 0.489 192 T N 1.919 116.335 114.554 -0.230 0.000 2.879 192 T HA 0.396 4.751 4.350 0.008 0.000 0.290 192 T C -0.361 173.964 174.700 -0.626 0.000 0.993 192 T CA -0.304 61.626 62.100 -0.282 0.000 0.975 192 T CB 1.297 70.083 68.868 -0.136 0.000 0.981 192 T HN 0.749 nan 8.240 nan 0.000 0.439 193 Q N 2.476 121.746 119.800 -0.883 0.000 2.314 193 Q HA 0.493 4.838 4.340 0.008 0.000 0.258 193 Q C -1.020 174.695 176.000 -0.475 0.000 0.954 193 Q CA -0.380 54.683 55.803 -1.233 0.000 0.890 193 Q CB 0.617 28.812 28.738 -0.904 0.000 1.210 193 Q HN 0.467 nan 8.270 nan 0.000 0.410 194 V N 4.646 124.367 119.914 -0.321 0.000 2.398 194 V HA 0.057 4.182 4.120 0.008 0.000 0.286 194 V C 0.570 176.662 176.094 -0.004 0.000 1.026 194 V CA -0.617 61.631 62.300 -0.086 0.000 0.868 194 V CB 1.450 33.267 31.823 -0.009 0.000 0.982 194 V HN 0.879 nan 8.190 nan 0.000 0.443 195 Q N 2.380 122.154 119.800 -0.044 0.000 2.050 195 Q HA -0.052 4.292 4.340 0.008 0.000 0.202 195 Q C 0.689 176.600 176.000 -0.148 0.000 0.980 195 Q CA 1.706 57.422 55.803 -0.144 0.000 0.840 195 Q CB 0.022 28.604 28.738 -0.260 0.000 0.898 195 Q HN 0.760 nan 8.270 nan 0.000 0.424 196 H N -0.449 118.680 119.070 0.098 0.000 2.457 196 H HA 0.092 4.653 4.556 0.008 0.000 0.335 196 H C 0.618 175.851 175.328 -0.158 0.000 1.115 196 H CA -0.445 55.608 56.048 0.009 0.000 1.219 196 H CB 1.620 31.363 29.762 -0.032 0.000 1.471 196 H HN 0.097 nan 8.280 nan 0.000 0.491 197 L N 3.249 124.255 121.223 -0.361 0.000 2.156 197 L HA -0.169 4.175 4.340 0.008 0.000 0.208 197 L C 2.263 178.994 176.870 -0.232 0.000 1.095 197 L CA 1.544 56.032 54.840 -0.587 0.000 0.770 197 L CB -0.499 40.981 42.059 -0.964 0.000 0.914 197 L HN 0.670 nan 8.230 nan 0.000 0.439 198 S N -1.166 114.453 115.700 -0.134 0.000 2.359 198 S HA -0.230 4.244 4.470 0.008 0.000 0.224 198 S C 1.722 176.276 174.600 -0.076 0.000 1.035 198 S CA 1.355 59.500 58.200 -0.091 0.000 1.018 198 S CB -0.896 62.257 63.200 -0.079 0.000 0.876 198 S HN 0.511 nan 8.310 nan 0.000 0.448 199 D N 1.749 122.117 120.400 -0.054 0.000 2.092 199 D HA -0.058 4.587 4.640 0.008 0.000 0.193 199 D C 1.969 178.213 176.300 -0.092 0.000 0.994 199 D CA 1.161 55.122 54.000 -0.064 0.000 0.828 199 D CB -0.697 40.086 40.800 -0.029 0.000 0.963 199 D HN 0.366 nan 8.370 nan 0.000 0.450 200 L N 0.671 121.848 121.223 -0.077 0.000 2.043 200 L HA -0.187 4.157 4.340 0.008 0.000 0.212 200 L C 2.296 179.127 176.870 -0.064 0.000 1.075 200 L CA 1.422 56.223 54.840 -0.065 0.000 0.752 200 L CB -0.353 41.707 42.059 0.001 0.000 0.891 200 L HN 0.022 nan 8.230 nan 0.000 0.432 201 L N -0.797 120.386 121.223 -0.067 0.000 2.056 201 L HA -0.126 4.219 4.340 0.008 0.000 0.207 201 L C 1.215 178.057 176.870 -0.048 0.000 1.078 201 L CA 0.089 54.900 54.840 -0.048 0.000 0.749 201 L CB -0.804 41.226 42.059 -0.048 0.000 0.901 201 L HN 0.343 nan 8.230 nan 0.000 0.433 205 D N 0.624 121.020 120.400 -0.006 0.000 2.240 205 D HA 0.125 4.770 4.640 0.008 0.000 0.206 205 D C 0.323 176.609 176.300 -0.024 0.000 0.963 205 D CA 1.136 55.111 54.000 -0.042 0.000 0.863 205 D CB 0.487 41.255 40.800 -0.054 0.000 0.973 205 D HN 0.276 nan 8.370 nan 0.000 0.501 206 V N 1.522 121.444 119.914 0.014 0.000 2.638 206 V HA 0.307 4.432 4.120 0.008 0.000 0.306 206 V C -0.178 175.942 176.094 0.045 0.000 1.052 206 V CA -0.801 61.513 62.300 0.023 0.000 0.885 206 V CB 2.779 34.624 31.823 0.038 0.000 0.999 206 V HN -0.273 nan 8.190 nan 0.000 0.424 207 V N 3.356 123.287 119.914 0.028 0.000 2.417 207 V HA 0.619 4.744 4.120 0.008 0.000 0.291 207 V C 0.046 176.159 176.094 0.031 0.000 1.024 207 V CA -0.129 62.196 62.300 0.041 0.000 0.861 207 V CB 1.895 33.728 31.823 0.017 0.000 0.985 207 V HN 0.882 nan 8.190 nan 0.000 0.436 208 S N 5.252 120.987 115.700 0.059 0.000 2.500 208 S HA 0.756 5.230 4.470 0.008 0.000 0.301 208 S C -0.925 173.614 174.600 -0.101 0.000 1.092 208 S CA -0.555 57.646 58.200 0.001 0.000 1.030 208 S CB 1.019 64.305 63.200 0.143 0.000 1.031 208 S HN 0.555 nan 8.310 nan 0.000 0.483 209 L N 5.325 126.350 121.223 -0.330 0.000 2.275 209 L HA 0.539 4.883 4.340 0.008 0.000 0.288 209 L C -0.125 176.306 176.870 -0.732 0.000 1.046 209 L CA -0.444 54.199 54.840 -0.329 0.000 0.805 209 L CB 0.897 42.841 42.059 -0.192 0.000 1.193 209 L HN 0.708 nan 8.230 nan 0.000 0.426 210 H N 3.594 122.703 119.070 0.065 0.000 2.616 210 H HA 0.302 4.862 4.556 0.007 0.000 0.229 210 H C -0.676 174.692 175.328 0.065 0.000 1.418 210 H CA -0.159 55.923 56.048 0.056 0.000 1.248 210 H CB 0.776 30.568 29.762 0.050 0.000 1.822 210 H HN 0.369 nan 8.280 nan 0.000 0.522 211 V N -1.139 118.835 119.914 0.100 0.000 3.019 211 V HA 0.726 4.851 4.120 0.008 0.000 0.317 211 V C -2.379 173.765 176.094 0.083 0.000 1.094 211 V CA -2.408 59.949 62.300 0.095 0.000 1.000 211 V CB 2.178 34.047 31.823 0.078 0.000 1.060 211 V HN 0.025 nan 8.190 nan 0.000 0.443 212 P HA 0.359 nan 4.420 nan 0.000 0.279 212 P C -1.029 176.302 177.300 0.051 0.000 1.282 212 P CA -0.395 62.748 63.100 0.072 0.000 0.788 212 P CB 0.548 32.295 31.700 0.078 0.000 1.139 213 E N 0.876 121.103 120.200 0.044 0.000 2.081 213 E HA 0.340 4.694 4.350 0.008 0.000 0.276 213 E C -0.754 175.867 176.600 0.035 0.000 0.950 213 E CA -0.439 55.982 56.400 0.035 0.000 0.776 213 E CB -0.084 29.635 29.700 0.032 0.000 1.094 213 E HN 0.503 nan 8.360 nan 0.000 0.402 214 N N 2.727 121.449 118.700 0.035 0.000 3.227 214 N HA 0.257 5.002 4.740 0.008 0.000 0.241 214 N C -2.671 172.858 175.510 0.033 0.000 1.480 214 N CA -1.262 51.808 53.050 0.034 0.000 0.886 214 N CB 0.736 39.245 38.487 0.037 0.000 1.406 214 N HN 0.014 nan 8.380 nan 0.000 0.514 215 P HA -0.276 nan 4.420 nan 0.000 0.219 215 P C 1.198 178.519 177.300 0.035 0.000 1.158 215 P CA 3.020 66.138 63.100 0.030 0.000 0.895 215 P CB -0.050 31.667 31.700 0.028 0.000 0.792 216 S N -1.860 113.864 115.700 0.041 0.000 2.442 216 S HA -0.125 4.349 4.470 0.008 0.000 0.236 216 S C 1.727 176.360 174.600 0.056 0.000 1.007 216 S CA 1.814 60.044 58.200 0.051 0.000 0.965 216 S CB -1.619 61.617 63.200 0.058 0.000 0.773 216 S HN 0.357 nan 8.310 nan 0.000 0.504 217 T N -1.925 112.658 114.554 0.049 0.000 3.001 217 T HA 0.285 4.640 4.350 0.008 0.000 0.251 217 T C 0.443 175.162 174.700 0.032 0.000 1.040 217 T CA -0.339 61.789 62.100 0.047 0.000 0.985 217 T CB -0.398 68.499 68.868 0.048 0.000 1.011 217 T HN 0.405 nan 8.240 nan 0.000 0.509 218 K N 2.543 122.960 120.400 0.029 0.000 2.430 218 K HA 0.075 4.399 4.320 0.008 0.000 0.280 218 K C -0.030 176.581 176.600 0.019 0.000 1.063 218 K CA 0.111 56.412 56.287 0.023 0.000 1.071 218 K CB -0.533 31.981 32.500 0.024 0.000 0.899 218 K HN 0.514 nan 8.250 nan 0.000 0.473 223 A N -0.135 122.680 122.820 -0.009 0.000 1.902 223 A HA 0.014 4.339 4.320 0.008 0.000 0.217 223 A C 2.138 179.707 177.584 -0.025 0.000 1.181 223 A CA 2.511 54.539 52.037 -0.015 0.000 0.623 223 A CB -0.565 18.426 19.000 -0.015 0.000 0.818 223 A HN 0.765 nan 8.150 nan 0.000 0.443 224 K N -0.297 120.088 120.400 -0.025 0.000 2.063 224 K HA -0.229 4.096 4.320 0.008 0.000 0.208 224 K C 1.738 178.321 176.600 -0.029 0.000 1.048 224 K CA 1.952 58.220 56.287 -0.031 0.000 0.928 224 K CB -0.159 32.325 32.500 -0.027 0.000 0.713 224 K HN 0.417 nan 8.250 nan 0.000 0.442 225 E N 0.646 120.833 120.200 -0.022 0.000 2.112 225 E HA -0.037 4.318 4.350 0.008 0.000 0.190 225 E C 1.894 178.494 176.600 -0.001 0.000 0.979 225 E CA 1.004 57.390 56.400 -0.023 0.000 0.814 225 E CB -0.022 29.661 29.700 -0.027 0.000 0.762 225 E HN 0.333 nan 8.360 nan 0.000 0.460 226 I N 0.771 121.346 120.570 0.009 0.000 2.286 226 I HA -0.265 3.910 4.170 0.008 0.000 0.248 226 I C 2.186 178.370 176.117 0.111 0.000 1.115 226 I CA 1.441 62.770 61.300 0.048 0.000 1.392 226 I CB -0.243 37.779 38.000 0.036 0.000 1.065 226 I HN 0.141 nan 8.210 nan 0.000 0.418 227 S N 0.261 115.964 115.700 0.006 0.000 2.496 227 S HA 0.088 4.563 4.470 0.008 0.000 0.224 227 S C 0.953 175.541 174.600 -0.019 0.000 0.996 227 S CA -0.118 58.008 58.200 -0.122 0.000 0.927 227 S CB -0.409 62.671 63.200 -0.200 0.000 0.774 227 S HN 0.210 nan 8.310 nan 0.000 0.524 231 P HA 0.013 nan 4.420 nan 0.000 0.264 231 P C 0.349 177.545 177.300 -0.172 0.000 1.179 231 P CA 1.560 64.547 63.100 -0.187 0.000 0.763 231 P CB 0.548 32.245 31.700 -0.005 0.000 0.806 232 G N 1.567 110.255 108.800 -0.188 0.000 2.187 232 G HA2 -0.267 3.697 3.960 0.008 0.000 0.261 232 G HA3 -0.267 3.697 3.960 0.008 0.000 0.261 232 G C 0.493 175.329 174.900 -0.107 0.000 1.000 232 G CA 0.548 45.589 45.100 -0.098 0.000 0.718 232 G HN 0.776 nan 8.290 nan 0.000 0.519 233 S N -1.077 114.521 115.700 -0.169 0.000 2.652 233 S HA 0.816 5.291 4.470 0.008 0.000 0.267 233 S C 0.045 174.589 174.600 -0.093 0.000 1.201 233 S CA -0.541 57.586 58.200 -0.121 0.000 0.996 233 S CB 1.666 64.793 63.200 -0.121 0.000 1.054 233 S HN 0.787 nan 8.310 nan 0.000 0.561 234 L N 0.454 121.641 121.223 -0.060 0.000 2.436 234 L HA 0.564 4.909 4.340 0.008 0.000 0.268 234 L C -1.351 175.500 176.870 -0.033 0.000 0.974 234 L CA -0.780 54.037 54.840 -0.039 0.000 0.826 234 L CB 1.916 43.967 42.059 -0.013 0.000 1.291 234 L HN 0.573 nan 8.230 nan 0.000 0.406 235 L N 4.375 125.574 121.223 -0.040 0.000 2.322 235 L HA 0.659 5.004 4.340 0.008 0.000 0.281 235 L C -0.905 175.940 176.870 -0.042 0.000 1.014 235 L CA -0.034 54.782 54.840 -0.040 0.000 0.815 235 L CB 1.520 43.550 42.059 -0.049 0.000 1.247 235 L HN 0.399 nan 8.230 nan 0.000 0.421 236 I N 4.458 125.001 120.570 -0.046 0.000 2.439 236 I HA 0.357 4.531 4.170 0.008 0.000 0.285 236 I C -0.828 175.222 176.117 -0.111 0.000 1.021 236 I CA -0.564 60.702 61.300 -0.057 0.000 1.091 236 I CB 1.728 39.717 38.000 -0.017 0.000 1.242 236 I HN 0.554 nan 8.210 nan 0.000 0.439 237 N N 5.141 123.758 118.700 -0.139 0.000 2.518 237 N HA 0.596 5.341 4.740 0.008 0.000 0.254 237 N C -0.295 175.092 175.510 -0.204 0.000 0.979 237 N CA -0.267 52.669 53.050 -0.189 0.000 0.930 237 N CB 1.755 40.126 38.487 -0.192 0.000 1.152 237 N HN 0.697 nan 8.380 nan 0.000 0.505 238 A N 2.118 124.828 122.820 -0.183 0.000 2.616 238 A HA 0.238 4.562 4.320 0.008 0.000 0.294 238 A C 1.111 178.637 177.584 -0.096 0.000 1.091 238 A CA -0.009 51.951 52.037 -0.129 0.000 0.971 238 A CB -0.381 18.609 19.000 -0.017 0.000 1.222 238 A HN 0.603 nan 8.150 nan 0.000 0.521 239 S N 0.011 115.625 115.700 -0.143 0.000 2.339 239 S HA 0.427 4.902 4.470 0.008 0.000 0.189 239 S C 0.687 175.240 174.600 -0.079 0.000 0.966 239 S CA 0.066 58.224 58.200 -0.069 0.000 0.925 239 S CB 0.109 63.262 63.200 -0.079 0.000 0.890 239 S HN 0.292 nan 8.310 nan 0.000 0.539 240 R N 0.022 120.465 120.500 -0.094 0.000 2.725 240 R HA 0.532 4.876 4.340 0.008 0.000 0.277 240 R C 0.769 177.010 176.300 -0.099 0.000 0.987 240 R CA -0.130 55.924 56.100 -0.076 0.000 0.901 240 R CB 1.084 31.374 30.300 -0.018 0.000 1.207 240 R HN 0.533 nan 8.270 nan 0.000 0.463 241 G N -0.320 108.434 108.800 -0.077 0.000 2.848 241 G HA2 -0.143 3.821 3.960 0.008 0.000 0.208 241 G HA3 -0.143 3.821 3.960 0.008 0.000 0.208 241 G C 0.728 175.620 174.900 -0.013 0.000 1.152 241 G CA 0.918 45.980 45.100 -0.062 0.000 0.789 241 G HN 0.603 nan 8.290 nan 0.000 0.531 242 T N -2.894 111.656 114.554 -0.007 0.000 3.054 242 T HA 0.245 4.599 4.350 0.008 0.000 0.255 242 T C 1.753 176.454 174.700 0.000 0.000 1.035 242 T CA 0.127 62.233 62.100 0.010 0.000 0.941 242 T CB 0.810 69.690 68.868 0.021 0.000 1.026 242 T HN -0.061 nan 8.240 nan 0.000 0.533 243 V N 1.046 120.948 119.914 -0.020 0.000 2.878 243 V HA 0.210 4.334 4.120 0.008 0.000 0.250 243 V C 0.839 176.921 176.094 -0.021 0.000 1.075 243 V CA 0.412 62.702 62.300 -0.017 0.000 1.096 243 V CB 0.281 32.087 31.823 -0.030 0.000 0.724 243 V HN 0.422 nan 8.190 nan 0.000 0.467 244 V N 0.760 120.655 119.914 -0.032 0.000 2.459 244 V HA 0.353 4.478 4.120 0.008 0.000 0.295 244 V C -0.293 175.797 176.094 -0.007 0.000 1.029 244 V CA -0.853 61.430 62.300 -0.027 0.000 0.874 244 V CB 1.726 33.518 31.823 -0.051 0.000 0.985 244 V HN 0.227 nan 8.190 nan 0.000 0.438 245 D N 4.237 124.637 120.400 0.000 0.000 2.357 245 D HA 0.076 4.721 4.640 0.008 0.000 0.265 245 D C 1.094 177.403 176.300 0.016 0.000 1.334 245 D CA -0.071 53.936 54.000 0.012 0.000 0.984 245 D CB 0.697 41.503 40.800 0.009 0.000 1.077 245 D HN 0.316 nan 8.370 nan 0.000 0.514 246 I N 5.570 126.160 120.570 0.034 0.000 2.202 246 I HA -0.152 4.022 4.170 0.008 0.000 0.242 246 I C -0.677 175.470 176.117 0.049 0.000 1.091 246 I CA 0.693 62.023 61.300 0.050 0.000 1.368 246 I CB -2.128 35.933 38.000 0.102 0.000 1.058 246 I HN 0.358 nan 8.210 nan 0.000 0.410 247 P HA -0.132 nan 4.420 nan 0.000 0.216 247 P C 1.719 179.041 177.300 0.036 0.000 1.150 247 P CA 2.004 65.135 63.100 0.052 0.000 0.843 247 P CB 0.005 31.731 31.700 0.044 0.000 0.787 248 A N -0.570 122.263 122.820 0.021 0.000 1.902 248 A HA -0.184 4.141 4.320 0.008 0.000 0.217 248 A C 2.137 179.720 177.584 -0.002 0.000 1.181 248 A CA 1.523 53.566 52.037 0.010 0.000 0.623 248 A CB -1.692 17.310 19.000 0.005 0.000 0.818 248 A HN 0.169 nan 8.150 nan 0.000 0.443 249 L N -0.094 121.121 121.223 -0.013 0.000 2.042 249 L HA -0.193 4.152 4.340 0.008 0.000 0.210 249 L C 2.428 179.231 176.870 -0.112 0.000 1.076 249 L CA 2.174 56.983 54.840 -0.051 0.000 0.749 249 L CB -0.940 41.088 42.059 -0.052 0.000 0.893 249 L HN 0.466 nan 8.230 nan 0.000 0.432 250 C N -0.170 119.089 119.300 -0.068 0.000 2.429 250 C HA -0.142 4.323 4.460 0.008 0.000 0.277 250 C C 2.371 177.354 174.990 -0.011 0.000 1.262 250 C CA 0.837 59.807 59.018 -0.081 0.000 1.733 250 C CB -1.115 26.730 27.740 0.174 0.000 2.010 250 C HN 0.597 nan 8.230 nan 0.000 0.483 251 D N 0.902 121.321 120.400 0.033 0.000 2.117 251 D HA -0.077 4.568 4.640 0.008 0.000 0.197 251 D C 2.301 178.618 176.300 0.029 0.000 0.987 251 D CA 1.648 55.678 54.000 0.051 0.000 0.829 251 D CB -0.509 40.313 40.800 0.038 0.000 0.961 251 D HN 0.504 nan 8.370 nan 0.000 0.460 252 A N 0.661 123.482 122.820 0.002 0.000 1.902 252 A HA -0.119 4.206 4.320 0.008 0.000 0.217 252 A C 2.393 179.973 177.584 -0.008 0.000 1.181 252 A CA 0.898 52.956 52.037 0.036 0.000 0.623 252 A CB -0.740 18.296 19.000 0.060 0.000 0.818 252 A HN 0.194 nan 8.150 nan 0.000 0.443 253 L N -0.884 120.252 121.223 -0.145 0.000 2.093 253 L HA -0.155 4.190 4.340 0.008 0.000 0.208 253 L C 3.040 179.899 176.870 -0.019 0.000 1.085 253 L CA 1.072 55.767 54.840 -0.242 0.000 0.755 253 L CB -0.433 41.145 42.059 -0.803 0.000 0.904 253 L HN 0.417 nan 8.230 nan 0.000 0.435 254 A N -0.296 122.585 122.820 0.103 0.000 1.929 254 A HA -0.159 4.165 4.320 0.008 0.000 0.216 254 A C 2.402 180.070 177.584 0.142 0.000 1.176 254 A CA 1.577 53.770 52.037 0.259 0.000 0.628 254 A CB -0.577 18.597 19.000 0.290 0.000 0.816 254 A HN 0.474 nan 8.150 nan 0.000 0.444 255 S N -1.316 114.443 115.700 0.098 0.000 2.607 255 S HA 0.068 4.543 4.470 0.008 0.000 0.224 255 S C 0.791 175.445 174.600 0.090 0.000 0.969 255 S CA 0.842 59.092 58.200 0.084 0.000 0.927 255 S CB -0.396 62.847 63.200 0.071 0.000 0.772 255 S HN 0.496 nan 8.310 nan 0.000 0.533 256 K N -0.128 120.322 120.400 0.084 0.000 3.193 256 K HA -0.284 4.041 4.320 0.008 0.000 0.294 256 K C 0.910 177.552 176.600 0.068 0.000 1.185 256 K CA 1.119 57.446 56.287 0.066 0.000 0.866 256 K CB -2.057 30.482 32.500 0.065 0.000 1.227 256 K HN 0.765 nan 8.250 nan 0.000 0.467 257 H N 0.336 119.405 119.070 -0.001 0.000 2.387 257 H HA -0.019 4.542 4.556 0.008 0.000 0.299 257 H C 0.464 175.784 175.328 -0.013 0.000 1.090 257 H CA 1.058 57.102 56.048 -0.007 0.000 1.332 257 H CB 0.258 30.012 29.762 -0.014 0.000 1.386 257 H HN 0.141 nan 8.280 nan 0.000 0.516 258 L N 0.123 121.259 121.223 -0.145 0.000 2.344 258 L HA 0.322 4.666 4.340 0.008 0.000 0.272 258 L C 1.041 177.860 176.870 -0.084 0.000 1.035 258 L CA -0.053 54.687 54.840 -0.167 0.000 0.807 258 L CB 1.696 43.684 42.059 -0.118 0.000 1.237 258 L HN 0.056 nan 8.230 nan 0.000 0.442 259 A N 1.407 124.189 122.820 -0.064 0.000 2.308 259 A HA 0.598 4.923 4.320 0.008 0.000 0.217 259 A C 0.648 178.227 177.584 -0.008 0.000 1.216 259 A CA 0.483 52.512 52.037 -0.015 0.000 0.864 259 A CB 0.081 19.091 19.000 0.017 0.000 0.902 259 A HN 0.893 nan 8.150 nan 0.000 0.499 260 G N -2.600 106.179 108.800 -0.035 0.000 2.328 260 G HA2 0.630 4.595 3.960 0.008 0.000 0.299 260 G HA3 0.630 4.595 3.960 0.008 0.000 0.299 260 G C -1.160 173.715 174.900 -0.043 0.000 1.435 260 G CA 0.105 45.189 45.100 -0.027 0.000 0.865 260 G HN 1.343 nan 8.290 nan 0.000 0.601 261 A N -1.162 121.640 122.820 -0.030 0.000 2.609 261 A HA 1.076 5.401 4.320 0.008 0.000 0.291 261 A C -0.557 177.025 177.584 -0.004 0.000 1.096 261 A CA 0.189 52.207 52.037 -0.031 0.000 0.684 261 A CB 1.439 20.404 19.000 -0.058 0.000 1.282 261 A HN 2.568 nan 8.150 nan 0.000 0.412 262 A N 1.315 124.127 122.820 -0.013 0.000 2.353 262 A HA 0.692 5.016 4.320 0.008 0.000 0.299 262 A C -1.085 176.469 177.584 -0.050 0.000 1.089 262 A CA -0.298 51.736 52.037 -0.004 0.000 0.736 262 A CB 0.558 19.560 19.000 0.004 0.000 1.195 262 A HN 0.713 nan 8.150 nan 0.000 0.447 263 I N 2.672 123.207 120.570 -0.058 0.000 2.418 263 I HA 0.284 4.459 4.170 0.008 0.000 0.287 263 I C -0.011 175.936 176.117 -0.283 0.000 1.008 263 I CA -0.092 61.072 61.300 -0.227 0.000 1.104 263 I CB 1.702 39.538 38.000 -0.274 0.000 1.264 263 I HN 0.856 nan 8.210 nan 0.000 0.438 264 D N 4.582 124.772 120.400 -0.349 0.000 2.417 264 D HA 0.122 4.766 4.640 0.008 0.000 0.207 264 D C -0.027 176.049 176.300 -0.373 0.000 1.075 264 D CA 0.499 54.364 54.000 -0.226 0.000 0.851 264 D CB 0.909 41.630 40.800 -0.131 0.000 0.976 264 D HN 0.321 nan 8.370 nan 0.000 0.505 265 V N -1.633 117.862 119.914 -0.698 0.000 2.841 265 V HA 0.723 4.848 4.120 0.008 0.000 0.310 265 V C -1.036 174.591 176.094 -0.778 0.000 1.090 265 V CA -0.982 60.965 62.300 -0.588 0.000 0.930 265 V CB 1.394 32.913 31.823 -0.507 0.000 1.014 265 V HN -0.126 nan 8.190 nan 0.000 0.425 266 F N 1.791 121.730 119.950 -0.018 0.000 2.603 266 F HA 0.712 5.244 4.527 0.008 0.000 0.317 266 F C -1.843 173.996 175.800 0.064 0.000 1.066 266 F CA -2.267 55.772 58.000 0.065 0.000 0.941 266 F CB 1.821 40.930 39.000 0.182 0.000 1.291 266 F HN 0.287 nan 8.300 nan 0.000 0.472 267 P HA -0.084 nan 4.420 nan 0.000 0.216 267 P C -0.109 177.286 177.300 0.158 0.000 1.153 267 P CA 1.646 64.837 63.100 0.151 0.000 0.858 267 P CB 0.144 31.921 31.700 0.128 0.000 0.789 268 T N 0.333 115.008 114.554 0.201 0.000 2.848 268 T HA 0.402 4.756 4.350 0.008 0.000 0.285 268 T C -0.646 174.189 174.700 0.224 0.000 0.995 268 T CA -0.590 61.611 62.100 0.169 0.000 0.970 268 T CB 1.801 70.737 68.868 0.114 0.000 0.976 268 T HN -0.105 nan 8.240 nan 0.000 0.441 269 E N 2.377 122.695 120.200 0.195 0.000 2.272 269 E HA 0.424 4.779 4.350 0.008 0.000 0.269 269 E C -2.514 174.169 176.600 0.139 0.000 0.877 269 E CA -2.182 54.336 56.400 0.196 0.000 0.755 269 E CB 1.523 31.360 29.700 0.227 0.000 1.192 269 E HN 0.335 nan 8.360 nan 0.000 0.422 270 P HA -0.097 nan 4.420 nan 0.000 0.261 270 P C -0.049 177.290 177.300 0.065 0.000 1.165 270 P CA 0.326 63.478 63.100 0.087 0.000 0.759 270 P CB 0.637 32.382 31.700 0.074 0.000 0.772 271 A N 2.818 125.674 122.820 0.060 0.000 1.968 271 A HA 0.056 4.381 4.320 0.008 0.000 0.217 271 A C 1.115 178.713 177.584 0.024 0.000 1.169 271 A CA 1.850 53.919 52.037 0.053 0.000 0.638 271 A CB -0.535 18.509 19.000 0.073 0.000 0.812 271 A HN 0.634 nan 8.150 nan 0.000 0.446 272 T N -5.298 109.269 114.554 0.022 0.000 2.838 272 T HA 0.330 4.684 4.350 0.008 0.000 0.292 272 T C 0.245 174.950 174.700 0.008 0.000 1.113 272 T CA -0.194 61.909 62.100 0.005 0.000 1.008 272 T CB 0.798 69.669 68.868 0.004 0.000 1.259 272 T HN 0.211 nan 8.240 nan 0.000 0.520 273 N N 0.025 118.726 118.700 0.000 0.000 2.512 273 N HA -0.035 4.709 4.740 0.008 0.000 0.183 273 N C 1.484 176.999 175.510 0.010 0.000 1.073 273 N CA 0.611 53.662 53.050 0.002 0.000 0.911 273 N CB -0.017 38.468 38.487 -0.003 0.000 0.964 273 N HN 0.567 nan 8.380 nan 0.000 0.447 274 S N 0.201 115.906 115.700 0.010 0.000 2.461 274 S HA -0.008 4.467 4.470 0.008 0.000 0.228 274 S C 0.231 174.843 174.600 0.020 0.000 1.005 274 S CA 0.560 58.767 58.200 0.012 0.000 0.942 274 S CB 0.108 63.313 63.200 0.008 0.000 0.776 274 S HN 0.238 nan 8.310 nan 0.000 0.514 275 D N 3.073 123.489 120.400 0.026 0.000 2.308 275 D HA 0.356 5.000 4.640 0.008 0.000 0.251 275 D C -2.533 173.797 176.300 0.050 0.000 1.127 275 D CA -1.629 52.392 54.000 0.035 0.000 0.876 275 D CB 0.613 41.437 40.800 0.040 0.000 1.176 275 D HN 0.090 nan 8.370 nan 0.000 0.446 276 P HA 0.129 nan 4.420 nan 0.000 0.269 276 P C -0.632 176.728 177.300 0.100 0.000 1.209 276 P CA -0.322 62.813 63.100 0.057 0.000 0.776 276 P CB 0.380 32.092 31.700 0.019 0.000 0.876 277 F N 1.709 121.621 119.950 -0.064 0.000 2.492 277 F HA 0.687 5.219 4.527 0.008 0.000 0.327 277 F C -0.413 175.322 175.800 -0.109 0.000 1.079 277 F CA -0.246 57.689 58.000 -0.108 0.000 0.967 277 F CB 1.853 40.764 39.000 -0.149 0.000 1.169 277 F HN 0.228 nan 8.300 nan 0.000 0.472 278 T N 3.661 117.538 114.554 -1.128 0.000 3.041 278 T HA 0.574 4.929 4.350 0.008 0.000 0.321 278 T C -1.836 172.259 174.700 -1.009 0.000 1.184 278 T CA -0.425 61.106 62.100 -0.949 0.000 1.050 278 T CB 1.048 69.677 68.868 -0.398 0.000 1.159 278 T HN 0.893 nan 8.240 nan 0.000 0.469 279 S N 3.661 118.924 115.700 -0.728 0.000 2.533 279 S HA 0.632 5.107 4.470 0.008 0.000 0.271 279 S C -2.145 172.385 174.600 -0.116 0.000 1.143 279 S CA -1.230 56.776 58.200 -0.324 0.000 0.891 279 S CB 2.001 65.090 63.200 -0.184 0.000 1.105 279 S HN 0.587 nan 8.310 nan 0.000 0.468 280 P HA 0.011 nan 4.420 nan 0.000 0.225 280 P C 1.324 178.743 177.300 0.198 0.000 1.148 280 P CA 0.639 63.778 63.100 0.066 0.000 0.779 280 P CB -0.046 31.711 31.700 0.094 0.000 0.780 281 L N -0.959 120.412 121.223 0.247 0.000 2.353 281 L HA -0.114 4.231 4.340 0.008 0.000 0.220 281 L C 2.440 179.516 176.870 0.344 0.000 1.133 281 L CA 0.781 55.858 54.840 0.395 0.000 0.798 281 L CB -0.970 41.290 42.059 0.335 0.000 0.922 281 L HN 0.046 nan 8.230 nan 0.000 0.445 282 C N 0.506 119.895 119.300 0.148 0.000 2.419 282 C HA -0.136 4.328 4.460 0.008 0.000 0.283 282 C C 2.530 177.538 174.990 0.031 0.000 1.373 282 C CA 1.042 60.109 59.018 0.081 0.000 1.781 282 C CB -1.055 26.667 27.740 -0.030 0.000 1.886 282 C HN 0.651 nan 8.230 nan 0.000 0.520 283 E N -0.319 119.844 120.200 -0.062 0.000 2.435 283 E HA -0.058 4.297 4.350 0.008 0.000 0.195 283 E C -0.305 176.107 176.600 -0.313 0.000 1.029 283 E CA 0.409 56.664 56.400 -0.242 0.000 0.865 283 E CB -0.152 29.313 29.700 -0.392 0.000 0.833 283 E HN 0.547 nan 8.360 nan 0.000 0.510 284 F N 2.242 122.214 119.950 0.036 0.000 2.371 284 F HA 0.210 4.741 4.527 0.007 0.000 0.363 284 F C 0.775 176.600 175.800 0.041 0.000 1.122 284 F CA -0.891 57.132 58.000 0.039 0.000 1.129 284 F CB 1.299 40.327 39.000 0.046 0.000 1.173 284 F HN -0.163 nan 8.300 nan 0.000 0.489 285 D N 1.388 121.889 120.400 0.168 0.000 2.264 285 D HA -0.164 4.480 4.640 0.008 0.000 0.208 285 D C 1.506 177.879 176.300 0.122 0.000 0.966 285 D CA 1.154 55.224 54.000 0.118 0.000 0.864 285 D CB -0.153 40.692 40.800 0.075 0.000 0.933 285 D HN 0.670 nan 8.370 nan 0.000 0.499 286 N N -0.180 118.612 118.700 0.152 0.000 2.449 286 N HA 0.012 4.757 4.740 0.008 0.000 0.191 286 N C -0.315 175.248 175.510 0.087 0.000 1.161 286 N CA -0.050 53.063 53.050 0.105 0.000 0.863 286 N CB 0.483 39.024 38.487 0.091 0.000 0.980 286 N HN -0.179 nan 8.380 nan 0.000 0.458 287 V N 1.445 121.434 119.914 0.126 0.000 2.435 287 V HA 0.276 4.401 4.120 0.008 0.000 0.290 287 V C 0.027 176.187 176.094 0.110 0.000 1.030 287 V CA -0.851 61.510 62.300 0.102 0.000 0.881 287 V CB 1.817 33.718 31.823 0.129 0.000 0.983 287 V HN 0.232 nan 8.190 nan 0.000 0.445 288 L N 6.018 127.291 121.223 0.084 0.000 2.278 288 L HA 0.448 4.793 4.340 0.008 0.000 0.287 288 L C -0.510 176.432 176.870 0.120 0.000 1.072 288 L CA -0.057 54.834 54.840 0.086 0.000 0.819 288 L CB 0.666 42.759 42.059 0.056 0.000 1.176 288 L HN 0.431 nan 8.230 nan 0.000 0.435 289 L N 4.031 125.347 121.223 0.154 0.000 2.296 289 L HA 0.571 4.916 4.340 0.008 0.000 0.286 289 L C 0.101 177.051 176.870 0.132 0.000 1.023 289 L CA -0.411 54.568 54.840 0.233 0.000 0.812 289 L CB 1.750 43.982 42.059 0.288 0.000 1.223 289 L HN 0.591 nan 8.230 nan 0.000 0.421 290 T N -0.405 114.234 114.554 0.142 0.000 2.900 290 T HA 0.487 4.842 4.350 0.008 0.000 0.295 290 T C -2.718 172.022 174.700 0.067 0.000 1.044 290 T CA -2.209 59.929 62.100 0.062 0.000 0.995 290 T CB 2.092 70.989 68.868 0.048 0.000 1.072 290 T HN 0.270 nan 8.240 nan 0.000 0.473 291 P HA 0.187 nan 4.420 nan 0.000 0.226 291 P C 0.063 177.439 177.300 0.127 0.000 1.783 291 P CA 0.155 63.244 63.100 -0.018 0.000 0.980 291 P CB -1.328 30.327 31.700 -0.076 0.000 1.967 292 H N 1.478 120.573 119.070 0.043 0.000 2.692 292 H HA -0.169 4.392 4.556 0.008 0.000 0.316 292 H C 0.131 175.469 175.328 0.016 0.000 1.176 292 H CA -0.197 55.870 56.048 0.032 0.000 1.142 292 H CB -0.954 28.833 29.762 0.042 0.000 1.475 292 H HN 0.256 nan 8.280 nan 0.000 0.423 293 I N -3.158 117.512 120.570 0.167 0.000 3.974 293 I HA 0.368 4.543 4.170 0.008 0.000 0.334 293 I C 2.083 178.256 176.117 0.094 0.000 1.437 293 I CA 0.445 61.809 61.300 0.106 0.000 1.113 293 I CB 0.126 38.162 38.000 0.060 0.000 1.063 293 I HN 0.244 nan 8.210 nan 0.000 0.400 294 G N 1.611 110.478 108.800 0.111 0.000 2.503 294 G HA2 -0.183 3.782 3.960 0.008 0.000 0.221 294 G HA3 -0.183 3.782 3.960 0.008 0.000 0.221 294 G C 1.411 176.358 174.900 0.077 0.000 1.131 294 G CA 0.885 46.035 45.100 0.084 0.000 0.756 294 G HN 0.598 nan 8.290 nan 0.000 0.572 295 G N -0.621 108.232 108.800 0.087 0.000 3.233 295 G HA2 0.313 4.278 3.960 0.008 0.000 0.234 295 G HA3 0.313 4.278 3.960 0.008 0.000 0.234 295 G C 0.526 175.452 174.900 0.044 0.000 1.137 295 G CA 0.214 45.349 45.100 0.058 0.000 0.763 295 G HN 0.270 nan 8.290 nan 0.000 0.549 296 S N 1.703 117.431 115.700 0.047 0.000 3.869 296 S HA 0.412 4.886 4.470 0.008 0.000 0.241 296 S C 0.396 175.018 174.600 0.037 0.000 1.363 296 S CA -0.293 57.929 58.200 0.037 0.000 0.894 296 S CB 0.036 63.257 63.200 0.035 0.000 1.519 296 S HN 0.544 nan 8.310 nan 0.000 0.470 297 T N -0.754 113.821 114.554 0.036 0.000 2.901 297 T HA 0.386 4.740 4.350 0.008 0.000 0.293 297 T C 0.754 175.480 174.700 0.044 0.000 1.084 297 T CA -0.881 61.240 62.100 0.035 0.000 1.008 297 T CB 1.212 70.097 68.868 0.027 0.000 1.170 297 T HN 0.049 nan 8.240 nan 0.000 0.509 298 Q N 0.273 120.106 119.800 0.054 0.000 2.224 298 Q HA -0.054 4.291 4.340 0.008 0.000 0.203 298 Q C 1.698 177.715 176.000 0.028 0.000 0.970 298 Q CA 1.468 57.321 55.803 0.083 0.000 0.865 298 Q CB -0.257 28.544 28.738 0.105 0.000 0.922 298 Q HN 0.767 nan 8.270 nan 0.000 0.445 299 E N 0.643 120.845 120.200 0.004 0.000 2.107 299 E HA -0.063 4.291 4.350 0.008 0.000 0.191 299 E C 1.812 178.381 176.600 -0.052 0.000 0.982 299 E CA 1.137 57.517 56.400 -0.034 0.000 0.809 299 E CB -0.230 29.460 29.700 -0.016 0.000 0.756 299 E HN 0.352 nan 8.360 nan 0.000 0.459 300 A N 0.744 123.553 122.820 -0.019 0.000 1.854 300 A HA -0.187 4.137 4.320 0.008 0.000 0.214 300 A C 2.030 179.605 177.584 -0.015 0.000 1.192 300 A CA 1.076 53.106 52.037 -0.012 0.000 0.611 300 A CB -0.405 18.601 19.000 0.010 0.000 0.832 300 A HN 0.080 nan 8.150 nan 0.000 0.442 301 Q N -0.304 119.503 119.800 0.012 0.000 2.133 301 Q HA -0.264 4.080 4.340 0.008 0.000 0.208 301 Q C 1.940 177.905 176.000 -0.058 0.000 0.991 301 Q CA 2.013 57.847 55.803 0.052 0.000 0.867 301 Q CB -0.441 28.388 28.738 0.152 0.000 0.911 301 Q HN 0.880 nan 8.270 nan 0.000 0.417 302 E N 0.492 120.500 120.200 -0.319 0.000 2.072 302 E HA -0.160 4.195 4.350 0.008 0.000 0.191 302 E C 1.538 178.002 176.600 -0.226 0.000 0.985 302 E CA 1.007 57.036 56.400 -0.617 0.000 0.801 302 E CB 0.026 29.337 29.700 -0.648 0.000 0.750 302 E HN 0.492 nan 8.360 nan 0.000 0.452 303 N N 0.125 118.749 118.700 -0.127 0.000 2.166 303 N HA -0.125 4.619 4.740 0.008 0.000 0.186 303 N C 1.989 177.473 175.510 -0.042 0.000 1.019 303 N CA 0.936 53.946 53.050 -0.067 0.000 0.856 303 N CB -0.018 38.443 38.487 -0.044 0.000 0.993 303 N HN 0.167 nan 8.380 nan 0.000 0.426 304 I N 0.987 121.546 120.570 -0.019 0.000 2.133 304 I HA -0.173 4.002 4.170 0.008 0.000 0.238 304 I C 2.684 178.833 176.117 0.054 0.000 1.074 304 I CA 1.150 62.450 61.300 0.001 0.000 1.342 304 I CB -0.853 37.184 38.000 0.061 0.000 1.053 304 I HN 0.188 nan 8.210 nan 0.000 0.404 305 G N 1.465 110.389 108.800 0.206 0.000 2.599 305 G HA2 -0.281 3.684 3.960 0.008 0.000 0.219 305 G HA3 -0.281 3.684 3.960 0.008 0.000 0.219 305 G C 1.665 176.683 174.900 0.197 0.000 1.193 305 G CA 1.135 46.451 45.100 0.359 0.000 0.778 305 G HN 0.296 nan 8.290 nan 0.000 0.589 306 L N -0.044 121.213 121.223 0.056 0.000 2.046 306 L HA -0.063 4.282 4.340 0.008 0.000 0.208 306 L C 2.801 179.646 176.870 -0.041 0.000 1.077 306 L CA 1.658 56.501 54.840 0.005 0.000 0.747 306 L CB -0.474 41.572 42.059 -0.022 0.000 0.896 306 L HN 0.347 nan 8.230 nan 0.000 0.432 307 E N 0.082 120.238 120.200 -0.073 0.000 2.072 307 E HA -0.173 4.182 4.350 0.008 0.000 0.191 307 E C 2.158 178.637 176.600 -0.202 0.000 0.985 307 E CA 1.489 57.820 56.400 -0.115 0.000 0.801 307 E CB 0.204 29.841 29.700 -0.105 0.000 0.750 307 E HN 0.301 nan 8.360 nan 0.000 0.452 308 V N 0.887 120.595 119.914 -0.343 0.000 2.535 308 V HA -0.091 4.034 4.120 0.008 0.000 0.246 308 V C 2.411 178.264 176.094 -0.402 0.000 1.045 308 V CA 1.272 63.222 62.300 -0.583 0.000 1.058 308 V CB -0.525 30.523 31.823 -1.293 0.000 0.689 308 V HN 0.340 nan 8.190 nan 0.000 0.461 309 A N 1.219 123.960 122.820 -0.131 0.000 1.892 309 A HA -0.177 4.148 4.320 0.008 0.000 0.218 309 A C 2.438 179.960 177.584 -0.104 0.000 1.188 309 A CA 2.288 54.347 52.037 0.036 0.000 0.631 309 A CB -1.407 17.650 19.000 0.095 0.000 0.822 309 A HN 0.520 nan 8.150 nan 0.000 0.447 310 G N -0.521 108.209 108.800 -0.116 0.000 2.476 310 G HA2 -0.290 3.675 3.960 0.008 0.000 0.218 310 G HA3 -0.290 3.675 3.960 0.008 0.000 0.218 310 G C 1.694 176.480 174.900 -0.190 0.000 1.164 310 G CA 1.261 46.288 45.100 -0.122 0.000 0.768 310 G HN 0.592 nan 8.290 nan 0.000 0.560 311 K N -0.183 120.039 120.400 -0.297 0.000 2.032 311 K HA 0.037 4.361 4.320 0.008 0.000 0.209 311 K C 2.565 178.778 176.600 -0.646 0.000 1.048 311 K CA 0.957 56.924 56.287 -0.533 0.000 0.927 311 K CB -0.298 31.782 32.500 -0.701 0.000 0.712 311 K HN 0.285 nan 8.250 nan 0.000 0.441 312 L N 0.633 121.572 121.223 -0.474 0.000 2.027 312 L HA -0.179 4.166 4.340 0.008 0.000 0.206 312 L C 2.388 179.072 176.870 -0.310 0.000 1.074 312 L CA 1.143 55.776 54.840 -0.346 0.000 0.745 312 L CB -0.541 41.387 42.059 -0.219 0.000 0.898 312 L HN 0.166 nan 8.230 nan 0.000 0.433 313 I N 0.074 120.506 120.570 -0.230 0.000 2.194 313 I HA -0.339 3.836 4.170 0.008 0.000 0.246 313 I C 2.579 178.684 176.117 -0.019 0.000 1.093 313 I CA 1.581 62.810 61.300 -0.118 0.000 1.355 313 I CB -0.300 37.684 38.000 -0.027 0.000 1.046 313 I HN 0.243 nan 8.210 nan 0.000 0.413 314 K N -0.540 119.832 120.400 -0.046 0.000 2.155 314 K HA -0.185 4.140 4.320 0.008 0.000 0.203 314 K C 2.179 178.831 176.600 0.086 0.000 1.052 314 K CA 1.185 57.481 56.287 0.017 0.000 0.948 314 K CB -0.290 32.202 32.500 -0.014 0.000 0.728 314 K HN 0.244 nan 8.250 nan 0.000 0.448 315 Y N 1.775 122.036 120.300 -0.065 0.000 2.163 315 Y HA -0.220 4.335 4.550 0.008 0.000 0.288 315 Y C 2.706 178.693 175.900 0.144 0.000 1.136 315 Y CA 1.374 59.514 58.100 0.066 0.000 1.147 315 Y CB -0.521 37.997 38.460 0.097 0.000 0.987 315 Y HN -0.055 nan 8.280 nan 0.000 0.509 316 S N -0.352 115.393 115.700 0.075 0.000 2.356 316 S HA -0.182 4.293 4.470 0.008 0.000 0.223 316 S C 1.735 176.406 174.600 0.117 0.000 1.032 316 S CA 1.878 60.141 58.200 0.105 0.000 1.005 316 S CB -0.438 62.773 63.200 0.018 0.000 0.867 316 S HN 0.603 nan 8.310 nan 0.000 0.449 317 D N 0.808 121.299 120.400 0.151 0.000 2.162 317 D HA 0.002 4.647 4.640 0.008 0.000 0.205 317 D C 1.372 177.793 176.300 0.202 0.000 0.964 317 D CA 1.315 55.426 54.000 0.185 0.000 0.847 317 D CB -0.367 40.530 40.800 0.161 0.000 0.988 317 D HN 0.771 nan 8.370 nan 0.000 0.480 318 N N -1.841 116.953 118.700 0.158 0.000 2.143 318 N HA 0.209 4.953 4.740 0.008 0.000 0.222 318 N C 1.121 176.699 175.510 0.113 0.000 1.264 318 N CA 0.550 53.721 53.050 0.202 0.000 0.897 318 N CB 1.154 39.776 38.487 0.226 0.000 1.092 318 N HN 0.051 nan 8.380 nan 0.000 0.516 319 G N -0.219 108.616 108.800 0.057 0.000 2.159 319 G HA2 -0.313 3.652 3.960 0.008 0.000 0.256 319 G HA3 -0.313 3.652 3.960 0.008 0.000 0.256 319 G C -0.033 175.105 174.900 0.397 0.000 0.977 319 G CA 0.254 45.414 45.100 0.100 0.000 0.652 319 G HN 0.606 nan 8.290 nan 0.000 0.531 320 S N 0.580 116.481 115.700 0.334 0.000 2.510 320 S HA 0.498 4.972 4.470 0.008 0.000 0.279 320 S C 1.437 176.343 174.600 0.510 0.000 1.284 320 S CA 1.125 59.525 58.200 0.334 0.000 1.059 320 S CB 0.597 63.915 63.200 0.196 0.000 0.901 320 S HN 1.151 nan 8.310 nan 0.000 0.491 321 T N 3.600 118.430 114.554 0.460 0.000 3.228 321 T HA 0.272 4.627 4.350 0.008 0.000 0.278 321 T C 0.153 175.030 174.700 0.296 0.000 1.014 321 T CA -0.540 61.798 62.100 0.397 0.000 0.904 321 T CB -0.197 68.837 68.868 0.278 0.000 1.110 321 T HN 0.423 nan 8.240 nan 0.000 0.541 322 L N 3.385 124.776 121.223 0.281 0.000 2.513 322 L HA 0.350 4.695 4.340 0.008 0.000 0.272 322 L C 1.124 178.143 176.870 0.247 0.000 1.187 322 L CA 1.736 56.698 54.840 0.202 0.000 0.895 322 L CB 0.218 42.371 42.059 0.155 0.000 1.147 322 L HN 0.752 nan 8.230 nan 0.000 0.483 323 S N 2.000 117.793 115.700 0.155 0.000 2.659 323 S HA -0.175 4.299 4.470 0.008 0.000 0.264 323 S C 0.389 175.008 174.600 0.032 0.000 1.310 323 S CA 0.364 58.637 58.200 0.122 0.000 1.262 323 S CB -2.284 61.010 63.200 0.156 0.000 1.548 323 S HN 1.753 nan 8.310 nan 0.000 0.657 324 A N 0.780 123.547 122.820 -0.088 0.000 2.498 324 A HA 0.652 4.976 4.320 0.008 0.000 0.239 324 A C 1.318 178.764 177.584 -0.231 0.000 1.068 324 A CA 0.437 52.206 52.037 -0.447 0.000 0.766 324 A CB 0.685 19.347 19.000 -0.564 0.000 1.003 324 A HN 1.141 nan 8.150 nan 0.000 0.497 325 V N 1.937 121.691 119.914 -0.267 0.000 3.052 325 V HA -0.025 4.100 4.120 0.008 0.000 0.254 325 V C 1.180 177.211 176.094 -0.105 0.000 1.100 325 V CA 1.725 63.935 62.300 -0.149 0.000 1.112 325 V CB -0.553 31.182 31.823 -0.146 0.000 0.738 325 V HN 1.045 nan 8.190 nan 0.000 0.469 326 N N -1.482 117.153 118.700 -0.107 0.000 2.387 326 N HA 0.169 4.914 4.740 0.008 0.000 0.259 326 N C -0.798 174.747 175.510 0.058 0.000 1.369 326 N CA -0.222 52.806 53.050 -0.038 0.000 0.867 326 N CB 0.489 38.946 38.487 -0.051 0.000 1.341 326 N HN 0.338 nan 8.380 nan 0.000 0.495 327 F N 0.602 120.433 119.950 -0.197 0.000 2.641 327 F HA 0.521 5.053 4.527 0.008 0.000 0.308 327 F C -2.466 173.258 175.800 -0.127 0.000 1.105 327 F CA -1.794 56.086 58.000 -0.200 0.000 0.964 327 F CB 2.282 41.087 39.000 -0.325 0.000 1.294 327 F HN -0.228 nan 8.300 nan 0.000 0.442 328 P HA 0.037 nan 4.420 nan 0.000 0.264 328 P C -1.388 175.972 177.300 0.099 0.000 1.193 328 P CA 0.281 63.323 63.100 -0.096 0.000 0.763 328 P CB 0.406 32.015 31.700 -0.151 0.000 0.810 329 E N 1.512 121.759 120.200 0.077 0.000 2.194 329 E HA 0.355 4.710 4.350 0.008 0.000 0.284 329 E C -0.677 175.898 176.600 -0.042 0.000 1.035 329 E CA -0.534 55.918 56.400 0.087 0.000 0.836 329 E CB 0.847 30.594 29.700 0.079 0.000 1.070 329 E HN 0.137 nan 8.360 nan 0.000 0.401 330 V N 2.277 122.157 119.914 -0.056 0.000 2.760 330 V HA 0.471 4.596 4.120 0.008 0.000 0.309 330 V C -0.618 175.363 176.094 -0.189 0.000 1.077 330 V CA -0.649 61.367 62.300 -0.473 0.000 0.910 330 V CB 2.210 33.789 31.823 -0.406 0.000 1.008 330 V HN 0.596 nan 8.190 nan 0.000 0.424 331 S N 4.493 120.028 115.700 -0.275 0.000 2.566 331 S HA 0.769 5.243 4.470 0.008 0.000 0.273 331 S C -1.743 172.919 174.600 0.104 0.000 1.157 331 S CA -0.423 57.780 58.200 0.006 0.000 0.938 331 S CB 1.125 64.373 63.200 0.081 0.000 1.087 331 S HN 0.621 nan 8.310 nan 0.000 0.474 332 L N 5.344 126.620 121.223 0.089 0.000 2.362 332 L HA 0.607 4.952 4.340 0.008 0.000 0.275 332 L C -2.001 174.869 176.870 0.001 0.000 0.998 332 L CA -2.170 52.722 54.840 0.088 0.000 0.820 332 L CB 2.397 44.495 42.059 0.065 0.000 1.270 332 L HN 0.551 nan 8.230 nan 0.000 0.415 333 P HA 0.096 nan 4.420 nan 0.000 0.269 333 P C -1.016 176.087 177.300 -0.328 0.000 1.215 333 P CA -0.322 62.655 63.100 -0.205 0.000 0.780 333 P CB 0.608 32.136 31.700 -0.286 0.000 0.898 334 L N 3.050 124.162 121.223 -0.184 0.000 2.283 334 L HA 0.232 4.577 4.340 0.008 0.000 0.287 334 L C 1.001 177.848 176.870 -0.038 0.000 1.073 334 L CA 0.331 55.137 54.840 -0.058 0.000 0.822 334 L CB -0.478 41.559 42.059 -0.037 0.000 1.186 334 L HN 0.455 nan 8.230 nan 0.000 0.436 335 H N 2.283 121.409 119.070 0.093 0.000 2.505 335 H HA 0.424 4.985 4.556 0.008 0.000 0.260 335 H C 1.058 176.425 175.328 0.065 0.000 1.168 335 H CA -0.210 55.872 56.048 0.057 0.000 0.945 335 H CB 0.628 30.419 29.762 0.048 0.000 1.800 335 H HN 0.898 nan 8.280 nan 0.000 0.586 336 G N 0.432 109.331 108.800 0.165 0.000 2.645 336 G HA2 -0.027 3.938 3.960 0.008 0.000 0.246 336 G HA3 -0.027 3.938 3.960 0.008 0.000 0.246 336 G C 0.520 175.553 174.900 0.221 0.000 1.322 336 G CA -0.401 44.778 45.100 0.131 0.000 0.898 336 G HN 1.095 nan 8.290 nan 0.000 0.573 337 G N -1.316 107.581 108.800 0.162 0.000 2.645 337 G HA2 0.166 4.130 3.960 0.008 0.000 0.239 337 G HA3 0.166 4.130 3.960 0.008 0.000 0.239 337 G C -0.031 174.988 174.900 0.199 0.000 1.331 337 G CA 0.699 45.882 45.100 0.138 0.000 0.890 337 G HN 1.418 nan 8.290 nan 0.000 0.572 338 R N 0.148 120.694 120.500 0.077 0.000 2.474 338 R HA 0.631 4.976 4.340 0.008 0.000 0.295 338 R C 0.369 176.544 176.300 -0.209 0.000 0.980 338 R CA -0.765 55.332 56.100 -0.005 0.000 0.934 338 R CB 1.694 31.988 30.300 -0.011 0.000 1.101 338 R HN 0.753 nan 8.270 nan 0.000 0.469 339 R N 2.619 122.816 120.500 -0.504 0.000 2.439 339 R HA 0.439 4.784 4.340 0.008 0.000 0.310 339 R C -0.958 175.153 176.300 -0.314 0.000 0.955 339 R CA -0.474 55.290 56.100 -0.561 0.000 0.853 339 R CB 0.806 30.448 30.300 -1.096 0.000 1.171 339 R HN 0.406 nan 8.270 nan 0.000 0.449 343 I N 5.372 126.002 120.570 0.101 0.000 2.441 343 I HA 0.420 4.595 4.170 0.008 0.000 0.295 343 I C -0.646 175.446 176.117 -0.041 0.000 0.994 343 I CA -0.541 60.817 61.300 0.096 0.000 1.144 343 I CB 1.343 39.438 38.000 0.159 0.000 1.314 343 I HN 0.760 nan 8.210 nan 0.000 0.445 344 H N 2.182 121.262 119.070 0.017 0.000 3.064 344 H HA 0.447 5.008 4.556 0.008 0.000 0.352 344 H C -1.408 173.929 175.328 0.014 0.000 1.260 344 H CA -1.127 54.925 56.048 0.007 0.000 1.160 344 H CB 0.607 30.426 29.762 0.096 0.000 1.879 344 H HN 0.403 nan 8.280 nan 0.000 0.544 345 E N 0.725 121.032 120.200 0.180 0.000 2.413 345 E HA 0.010 4.364 4.350 0.008 0.000 0.263 345 E C -0.462 176.294 176.600 0.259 0.000 1.015 345 E CA 0.005 56.490 56.400 0.141 0.000 0.916 345 E CB 0.363 30.114 29.700 0.085 0.000 0.947 345 E HN 0.553 nan 8.360 nan 0.000 0.440 346 N N 3.184 121.993 118.700 0.181 0.000 3.050 346 N HA 0.031 4.776 4.740 0.008 0.000 0.289 346 N C -0.612 174.949 175.510 0.085 0.000 1.209 346 N CA -0.123 53.029 53.050 0.169 0.000 1.154 346 N CB 0.371 38.926 38.487 0.113 0.000 1.444 346 N HN 0.089 nan 8.380 nan 0.000 0.529 347 R N 1.163 121.702 120.500 0.065 0.000 2.528 347 R HA 0.341 4.686 4.340 0.008 0.000 0.271 347 R C -2.313 173.991 176.300 0.007 0.000 1.056 347 R CA -1.686 54.431 56.100 0.028 0.000 1.117 347 R CB 0.228 30.540 30.300 0.020 0.000 1.085 347 R HN 0.140 nan 8.270 nan 0.000 0.530 348 P HA 0.044 nan 4.420 nan 0.000 0.268 348 P C 0.378 177.667 177.300 -0.018 0.000 1.204 348 P CA 0.435 63.533 63.100 -0.003 0.000 0.768 348 P CB 0.586 32.286 31.700 -0.001 0.000 0.842 349 G N 1.330 110.115 108.800 -0.025 0.000 2.148 349 G HA2 -0.285 3.680 3.960 0.008 0.000 0.254 349 G HA3 -0.285 3.680 3.960 0.008 0.000 0.254 349 G C 0.904 175.764 174.900 -0.068 0.000 0.981 349 G CA 0.172 45.249 45.100 -0.038 0.000 0.670 349 G HN 0.408 nan 8.290 nan 0.000 0.528 350 V N -0.373 119.480 119.914 -0.101 0.000 2.407 350 V HA -0.113 4.012 4.120 0.008 0.000 0.248 350 V C 2.671 178.654 176.094 -0.185 0.000 1.055 350 V CA 2.265 64.454 62.300 -0.185 0.000 1.049 350 V CB -0.306 31.292 31.823 -0.376 0.000 0.662 350 V HN 0.416 nan 8.190 nan 0.000 0.455 351 L N -0.615 120.536 121.223 -0.121 0.000 2.068 351 L HA -0.057 4.288 4.340 0.008 0.000 0.204 351 L C 2.549 179.390 176.870 -0.048 0.000 1.076 351 L CA 2.176 56.975 54.840 -0.068 0.000 0.753 351 L CB -0.992 41.060 42.059 -0.012 0.000 0.910 351 L HN 0.283 nan 8.230 nan 0.000 0.439 352 T N -0.209 114.320 114.554 -0.041 0.000 2.649 352 T HA -0.318 4.037 4.350 0.008 0.000 0.268 352 T C 1.813 176.480 174.700 -0.054 0.000 1.036 352 T CA 1.831 63.910 62.100 -0.035 0.000 1.157 352 T CB -0.422 68.428 68.868 -0.031 0.000 0.861 352 T HN 0.515 nan 8.240 nan 0.000 0.445 353 A N 0.489 123.260 122.820 -0.082 0.000 1.930 353 A HA 0.045 4.369 4.320 0.008 0.000 0.217 353 A C 2.183 179.678 177.584 -0.148 0.000 1.175 353 A CA 1.027 53.001 52.037 -0.106 0.000 0.627 353 A CB -0.644 18.291 19.000 -0.109 0.000 0.815 353 A HN 0.364 nan 8.150 nan 0.000 0.443 354 L N 0.445 121.574 121.223 -0.155 0.000 1.994 354 L HA -0.174 4.170 4.340 0.008 0.000 0.208 354 L C 1.903 178.734 176.870 -0.065 0.000 1.071 354 L CA 2.266 57.012 54.840 -0.157 0.000 0.745 354 L CB -1.220 40.778 42.059 -0.102 0.000 0.892 354 L HN 0.508 nan 8.230 nan 0.000 0.431 355 N N -1.375 117.345 118.700 0.034 0.000 2.416 355 N HA -0.151 4.594 4.740 0.008 0.000 0.177 355 N C 1.640 177.181 175.510 0.052 0.000 1.036 355 N CA 0.331 53.466 53.050 0.143 0.000 0.901 355 N CB 0.073 38.624 38.487 0.107 0.000 0.976 355 N HN 0.200 nan 8.380 nan 0.000 0.444 356 K N 1.751 122.130 120.400 -0.035 0.000 2.097 356 K HA -0.030 4.295 4.320 0.008 0.000 0.206 356 K C 1.596 178.122 176.600 -0.122 0.000 1.049 356 K CA 1.009 57.261 56.287 -0.059 0.000 0.933 356 K CB -0.122 32.338 32.500 -0.066 0.000 0.717 356 K HN 0.109 nan 8.250 nan 0.000 0.442 357 I N 0.036 120.445 120.570 -0.268 0.000 2.163 357 I HA -0.280 3.895 4.170 0.008 0.000 0.243 357 I C 1.663 177.545 176.117 -0.391 0.000 1.085 357 I CA 1.371 62.418 61.300 -0.421 0.000 1.347 357 I CB -0.262 37.296 38.000 -0.736 0.000 1.044 357 I HN 0.115 nan 8.210 nan 0.000 0.408 358 F N 0.478 120.414 119.950 -0.024 0.000 2.149 358 F HA 0.009 4.541 4.527 0.008 0.000 0.294 358 F C 2.575 178.368 175.800 -0.012 0.000 1.095 358 F CA 1.023 59.013 58.000 -0.016 0.000 1.276 358 F CB -1.216 37.774 39.000 -0.017 0.000 1.023 358 F HN -0.060 nan 8.300 nan 0.000 0.480 359 A N 0.725 123.646 122.820 0.168 0.000 1.855 359 A HA -0.222 4.103 4.320 0.008 0.000 0.215 359 A C 2.192 179.804 177.584 0.048 0.000 1.191 359 A CA 1.774 53.868 52.037 0.096 0.000 0.613 359 A CB -1.163 17.881 19.000 0.072 0.000 0.829 359 A HN 0.524 nan 8.150 nan 0.000 0.442 360 E N -0.762 119.447 120.200 0.015 0.000 2.171 360 E HA -0.258 4.096 4.350 0.008 0.000 0.197 360 E C 1.400 178.003 176.600 0.005 0.000 0.997 360 E CA 1.452 57.851 56.400 -0.002 0.000 0.810 360 E CB -0.174 29.510 29.700 -0.026 0.000 0.738 360 E HN 0.597 nan 8.360 nan 0.000 0.467 361 Q N 0.020 119.828 119.800 0.013 0.000 2.490 361 Q HA 0.170 4.514 4.340 0.008 0.000 0.397 361 Q C 0.469 176.498 176.000 0.049 0.000 0.937 361 Q CA 0.321 56.135 55.803 0.019 0.000 1.108 361 Q CB 0.426 29.161 28.738 -0.004 0.000 1.336 361 Q HN 0.487 nan 8.270 nan 0.000 0.410 362 G N 0.290 109.119 108.800 0.047 0.000 2.396 362 G HA2 -0.309 3.656 3.960 0.008 0.000 0.242 362 G HA3 -0.309 3.656 3.960 0.008 0.000 0.242 362 G C 0.184 175.120 174.900 0.061 0.000 1.069 362 G CA 0.335 45.464 45.100 0.048 0.000 0.633 362 G HN 0.398 nan 8.290 nan 0.000 0.517 363 V N 1.687 121.660 119.914 0.099 0.000 2.508 363 V HA 0.376 4.501 4.120 0.008 0.000 0.281 363 V C 0.705 176.835 176.094 0.060 0.000 1.041 363 V CA 0.012 62.372 62.300 0.100 0.000 1.016 363 V CB 1.207 33.142 31.823 0.186 0.000 0.984 363 V HN 0.512 nan 8.190 nan 0.000 0.478 364 N N 4.086 122.793 118.700 0.013 0.000 2.497 364 N HA 0.323 5.067 4.740 0.008 0.000 0.271 364 N C -0.580 174.884 175.510 -0.076 0.000 1.142 364 N CA -0.296 52.745 53.050 -0.015 0.000 0.965 364 N CB 0.554 39.036 38.487 -0.008 0.000 1.077 364 N HN 0.614 nan 8.380 nan 0.000 0.462 365 I N 3.183 123.699 120.570 -0.091 0.000 2.325 365 I HA 0.209 4.384 4.170 0.008 0.000 0.291 365 I C 1.044 177.113 176.117 -0.080 0.000 1.019 365 I CA -0.279 60.931 61.300 -0.149 0.000 1.302 365 I CB 1.538 39.442 38.000 -0.160 0.000 1.401 365 I HN 0.703 nan 8.210 nan 0.000 0.485 366 A N 5.446 128.220 122.820 -0.075 0.000 1.975 366 A HA 0.616 4.941 4.320 0.008 0.000 0.215 366 A C 0.940 178.523 177.584 -0.002 0.000 1.170 366 A CA 0.956 52.980 52.037 -0.021 0.000 0.656 366 A CB 0.125 19.128 19.000 0.004 0.000 0.821 366 A HN 0.755 nan 8.150 nan 0.000 0.449 367 A N -1.359 121.446 122.820 -0.025 0.000 2.594 367 A HA 0.655 4.979 4.320 0.008 0.000 0.296 367 A C -1.024 176.544 177.584 -0.026 0.000 1.061 367 A CA -0.308 51.725 52.037 -0.006 0.000 0.689 367 A CB 0.890 19.907 19.000 0.029 0.000 1.280 367 A HN 0.302 nan 8.150 nan 0.000 0.406 368 Q N 0.579 120.378 119.800 -0.002 0.000 2.284 368 Q HA 0.574 4.919 4.340 0.008 0.000 0.269 368 Q C -2.482 173.568 176.000 0.084 0.000 1.026 368 Q CA -0.585 55.228 55.803 0.017 0.000 0.831 368 Q CB 2.117 30.855 28.738 0.000 0.000 1.322 368 Q HN 0.844 nan 8.270 nan 0.000 0.419 369 Y N 4.386 124.655 120.300 -0.052 0.000 2.327 369 Y HA 0.504 5.059 4.550 0.008 0.000 0.325 369 Y C -2.121 173.744 175.900 -0.059 0.000 0.999 369 Y CA -1.241 56.835 58.100 -0.040 0.000 1.195 369 Y CB 1.245 39.686 38.460 -0.033 0.000 1.132 369 Y HN 0.689 nan 8.280 nan 0.000 0.455 370 L N 5.575 126.997 121.223 0.331 0.000 2.334 370 L HA 0.766 5.110 4.340 0.008 0.000 0.276 370 L C -1.316 175.700 176.870 0.244 0.000 1.014 370 L CA -0.254 54.701 54.840 0.192 0.000 0.815 370 L CB 1.789 43.935 42.059 0.145 0.000 1.268 370 L HN 0.661 nan 8.230 nan 0.000 0.428 371 Q N 1.925 121.805 119.800 0.134 0.000 2.379 371 Q HA 0.744 5.089 4.340 0.008 0.000 0.278 371 Q C -1.319 174.698 176.000 0.029 0.000 1.068 371 Q CA -0.301 55.571 55.803 0.115 0.000 0.816 371 Q CB 2.310 31.119 28.738 0.119 0.000 1.387 371 Q HN 0.873 nan 8.270 nan 0.000 0.413 372 T N -1.349 113.213 114.554 0.013 0.000 2.901 372 T HA 0.862 5.217 4.350 0.008 0.000 0.293 372 T C -0.885 173.783 174.700 -0.054 0.000 1.084 372 T CA -0.849 61.229 62.100 -0.037 0.000 1.008 372 T CB 1.662 70.533 68.868 0.005 0.000 1.170 372 T HN 0.371 nan 8.240 nan 0.000 0.509 373 S N 0.340 115.987 115.700 -0.088 0.000 2.609 373 S HA 0.594 5.069 4.470 0.008 0.000 0.250 373 S C 0.460 175.021 174.600 -0.065 0.000 1.112 373 S CA 0.572 58.727 58.200 -0.076 0.000 1.102 373 S CB -0.285 62.847 63.200 -0.112 0.000 1.124 373 S HN 2.111 nan 8.310 nan 0.000 0.460 374 A N 4.294 127.094 122.820 -0.034 0.000 5.295 374 A HA -0.198 4.126 4.320 0.008 0.000 0.313 374 A C 0.242 177.814 177.584 -0.020 0.000 1.912 374 A CA 0.987 53.011 52.037 -0.023 0.000 0.714 374 A CB -1.452 17.532 19.000 -0.026 0.000 1.319 374 A HN 0.717 nan 8.150 nan 0.000 0.375 378 Y N 1.247 121.310 120.300 -0.395 0.000 2.396 378 Y HA 0.728 5.283 4.550 0.008 0.000 0.332 378 Y C -1.446 174.455 175.900 0.002 0.000 1.034 378 Y CA -1.403 56.589 58.100 -0.180 0.000 1.057 378 Y CB 2.140 40.528 38.460 -0.120 0.000 1.220 378 Y HN 0.857 nan 8.280 nan 0.000 0.440 379 V N 7.101 126.901 119.914 -0.191 0.000 2.760 379 V HA 0.784 4.909 4.120 0.008 0.000 0.309 379 V C -1.873 174.027 176.094 -0.323 0.000 1.077 379 V CA -0.586 61.605 62.300 -0.182 0.000 0.910 379 V CB 2.039 33.916 31.823 0.091 0.000 1.008 379 V HN 0.601 nan 8.190 nan 0.000 0.424 380 V N 7.742 127.469 119.914 -0.310 0.000 2.495 380 V HA 0.612 4.737 4.120 0.008 0.000 0.298 380 V C -0.305 175.734 176.094 -0.090 0.000 1.031 380 V CA -0.423 61.748 62.300 -0.213 0.000 0.871 380 V CB 1.699 33.377 31.823 -0.241 0.000 0.988 380 V HN 0.733 nan 8.190 nan 0.000 0.432 381 I N 3.373 123.887 120.570 -0.093 0.000 2.533 381 I HA 0.486 4.660 4.170 0.008 0.000 0.290 381 I C -1.245 174.768 176.117 -0.173 0.000 1.056 381 I CA -0.647 60.580 61.300 -0.123 0.000 1.057 381 I CB 2.321 40.230 38.000 -0.151 0.000 1.240 381 I HN 0.442 nan 8.210 nan 0.000 0.423 382 D N 6.936 127.243 120.400 -0.156 0.000 2.193 382 D HA 0.638 5.283 4.640 0.008 0.000 0.244 382 D C -0.461 175.729 176.300 -0.182 0.000 1.064 382 D CA -0.036 53.878 54.000 -0.144 0.000 0.845 382 D CB 2.083 42.853 40.800 -0.050 0.000 1.148 382 D HN 0.449 nan 8.370 nan 0.000 0.464 383 I N -2.223 118.239 120.570 -0.181 0.000 2.689 383 I HA 0.500 4.674 4.170 0.008 0.000 0.299 383 I C -0.505 175.567 176.117 -0.076 0.000 1.059 383 I CA -1.010 60.176 61.300 -0.191 0.000 1.055 383 I CB 2.343 40.154 38.000 -0.315 0.000 1.243 383 I HN -0.023 nan 8.210 nan 0.000 0.425 384 E N 4.392 124.560 120.200 -0.052 0.000 2.014 384 E HA 0.683 5.037 4.350 0.008 0.000 0.275 384 E C -0.625 175.976 176.600 0.002 0.000 0.997 384 E CA -0.526 55.868 56.400 -0.009 0.000 0.804 384 E CB 1.308 31.006 29.700 -0.004 0.000 1.090 384 E HN 0.772 nan 8.360 nan 0.000 0.401 385 A N 3.307 126.137 122.820 0.016 0.000 2.605 385 A HA 0.337 4.662 4.320 0.008 0.000 0.294 385 A C -1.022 176.585 177.584 0.038 0.000 1.062 385 A CA -1.045 51.011 52.037 0.033 0.000 0.682 385 A CB 1.130 20.159 19.000 0.047 0.000 1.278 385 A HN 0.406 nan 8.150 nan 0.000 0.410 386 D N 0.358 120.782 120.400 0.040 0.000 2.383 386 D HA 0.090 4.734 4.640 0.008 0.000 0.233 386 D C 1.241 177.568 176.300 0.045 0.000 1.233 386 D CA 0.591 54.614 54.000 0.039 0.000 0.881 386 D CB 0.648 41.469 40.800 0.036 0.000 1.212 386 D HN 0.697 nan 8.370 nan 0.000 0.467 387 E N 0.895 121.120 120.200 0.042 0.000 2.031 387 E HA -0.188 4.167 4.350 0.008 0.000 0.193 387 E C 1.334 177.960 176.600 0.044 0.000 0.994 387 E CA 1.806 58.233 56.400 0.044 0.000 0.800 387 E CB -0.170 29.553 29.700 0.040 0.000 0.752 387 E HN 0.587 nan 8.360 nan 0.000 0.447 388 D N -0.163 120.260 120.400 0.039 0.000 2.224 388 D HA -0.109 4.536 4.640 0.008 0.000 0.205 388 D C 1.936 178.261 176.300 0.042 0.000 0.965 388 D CA 0.907 54.929 54.000 0.036 0.000 0.852 388 D CB -0.280 40.537 40.800 0.029 0.000 0.947 388 D HN 0.226 nan 8.370 nan 0.000 0.494 389 V N 1.553 121.495 119.914 0.048 0.000 2.358 389 V HA -0.190 3.935 4.120 0.008 0.000 0.246 389 V C 2.973 179.117 176.094 0.082 0.000 1.047 389 V CA 1.788 64.124 62.300 0.060 0.000 1.035 389 V CB -0.826 31.036 31.823 0.065 0.000 0.658 389 V HN 0.385 nan 8.190 nan 0.000 0.452 390 A N -0.488 122.383 122.820 0.084 0.000 1.877 390 A HA -0.262 4.063 4.320 0.008 0.000 0.216 390 A C 2.161 179.797 177.584 0.086 0.000 1.186 390 A CA 1.960 54.058 52.037 0.101 0.000 0.620 390 A CB -0.542 18.502 19.000 0.074 0.000 0.822 390 A HN 0.597 nan 8.150 nan 0.000 0.443 391 E N -0.349 119.888 120.200 0.063 0.000 2.118 391 E HA -0.204 4.151 4.350 0.008 0.000 0.195 391 E C 2.081 178.708 176.600 0.044 0.000 0.992 391 E CA 1.465 57.896 56.400 0.052 0.000 0.804 391 E CB -0.101 29.625 29.700 0.043 0.000 0.741 391 E HN 0.592 nan 8.360 nan 0.000 0.458 392 K N 0.109 120.532 120.400 0.039 0.000 2.062 392 K HA -0.056 4.268 4.320 0.008 0.000 0.205 392 K C 2.181 178.786 176.600 0.008 0.000 1.051 392 K CA 0.898 57.198 56.287 0.021 0.000 0.941 392 K CB -0.076 32.434 32.500 0.016 0.000 0.719 392 K HN 0.037 nan 8.250 nan 0.000 0.440 393 A N 1.556 124.390 122.820 0.024 0.000 1.908 393 A HA -0.191 4.134 4.320 0.008 0.000 0.218 393 A C 2.104 179.688 177.584 -0.000 0.000 1.181 393 A CA 1.308 53.332 52.037 -0.022 0.000 0.627 393 A CB -0.599 18.470 19.000 0.116 0.000 0.818 393 A HN 0.255 nan 8.150 nan 0.000 0.445 394 L N -0.503 120.757 121.223 0.062 0.000 1.989 394 L HA -0.230 4.114 4.340 0.008 0.000 0.211 394 L C 2.472 179.373 176.870 0.052 0.000 1.071 394 L CA 2.392 57.277 54.840 0.075 0.000 0.749 394 L CB -0.654 41.452 42.059 0.079 0.000 0.890 394 L HN 0.366 nan 8.230 nan 0.000 0.431 395 Q N 0.512 120.332 119.800 0.033 0.000 2.096 395 Q HA -0.061 4.284 4.340 0.008 0.000 0.204 395 Q C 1.332 177.339 176.000 0.012 0.000 0.982 395 Q CA 1.166 56.984 55.803 0.025 0.000 0.850 395 Q CB -1.070 27.679 28.738 0.017 0.000 0.901 395 Q HN 0.660 nan 8.270 nan 0.000 0.422 399 A N 1.251 124.109 122.820 0.064 0.000 2.178 399 A HA 0.263 4.588 4.320 0.008 0.000 0.211 399 A C 0.788 178.396 177.584 0.040 0.000 1.157 399 A CA 0.017 52.077 52.037 0.038 0.000 0.780 399 A CB -0.288 18.721 19.000 0.015 0.000 0.828 399 A HN 0.151 nan 8.150 nan 0.000 0.476 400 I N 1.838 122.447 120.570 0.066 0.000 2.668 400 I HA 0.066 4.240 4.170 0.008 0.000 0.285 400 I C -2.240 173.914 176.117 0.061 0.000 1.168 400 I CA -1.523 59.805 61.300 0.047 0.000 1.424 400 I CB 0.771 38.796 38.000 0.042 0.000 1.377 400 I HN 0.070 nan 8.210 nan 0.000 0.560 401 P HA 0.101 nan 4.420 nan 0.000 0.268 401 P C 0.729 178.054 177.300 0.041 0.000 1.204 401 P CA 0.403 63.521 63.100 0.030 0.000 0.768 401 P CB 0.812 32.520 31.700 0.014 0.000 0.842 402 G N 1.451 110.280 108.800 0.049 0.000 2.195 402 G HA2 -0.217 3.748 3.960 0.008 0.000 0.246 402 G HA3 -0.217 3.748 3.960 0.008 0.000 0.246 402 G C 0.309 175.266 174.900 0.095 0.000 0.984 402 G CA -0.044 45.097 45.100 0.068 0.000 0.633 402 G HN 0.589 nan 8.290 nan 0.000 0.525 403 T N 0.935 115.540 114.554 0.084 0.000 2.888 403 T HA 0.471 4.825 4.350 0.008 0.000 0.301 403 T C 1.786 176.479 174.700 -0.013 0.000 1.001 403 T CA 0.604 62.714 62.100 0.017 0.000 1.147 403 T CB 1.273 70.161 68.868 0.033 0.000 0.931 403 T HN 0.259 nan 8.240 nan 0.000 0.541 404 I N 1.647 122.189 120.570 -0.045 0.000 3.039 404 I HA 0.261 4.436 4.170 0.008 0.000 0.270 404 I C 1.249 177.347 176.117 -0.032 0.000 1.150 404 I CA 0.327 61.615 61.300 -0.021 0.000 1.448 404 I CB 0.346 38.346 38.000 0.001 0.000 1.197 404 I HN 0.373 nan 8.210 nan 0.000 0.450 405 R N 0.562 121.023 120.500 -0.065 0.000 2.561 405 R HA 0.677 5.021 4.340 0.008 0.000 0.266 405 R C -1.952 174.322 176.300 -0.043 0.000 1.091 405 R CA -0.392 55.694 56.100 -0.025 0.000 0.927 405 R CB 2.217 32.530 30.300 0.022 0.000 1.240 405 R HN 0.091 nan 8.270 nan 0.000 0.449 406 A N 3.079 125.911 122.820 0.021 0.000 2.539 406 A HA 0.858 5.182 4.320 0.008 0.000 0.296 406 A C -1.426 176.218 177.584 0.100 0.000 1.073 406 A CA -0.679 51.420 52.037 0.104 0.000 0.700 406 A CB 2.111 21.234 19.000 0.205 0.000 1.296 406 A HN 0.679 nan 8.150 nan 0.000 0.405 407 R N -0.050 120.517 120.500 0.112 0.000 2.626 407 R HA 0.564 4.908 4.340 0.008 0.000 0.274 407 R C -2.015 174.324 176.300 0.065 0.000 1.031 407 R CA -0.582 55.564 56.100 0.076 0.000 0.898 407 R CB 1.776 32.109 30.300 0.055 0.000 1.222 407 R HN 0.727 nan 8.270 nan 0.000 0.455 408 L N 5.360 126.614 121.223 0.050 0.000 2.255 408 L HA 0.375 4.720 4.340 0.008 0.000 0.289 408 L C -0.243 176.634 176.870 0.012 0.000 1.046 408 L CA 0.197 55.052 54.840 0.026 0.000 0.816 408 L CB 0.903 42.987 42.059 0.042 0.000 1.197 408 L HN 0.841 nan 8.230 nan 0.000 0.427 409 L N 5.210 126.404 121.223 -0.049 0.000 2.068 409 L HA 0.065 4.409 4.340 0.008 0.000 0.204 409 L C -0.094 176.839 176.870 0.106 0.000 1.076 409 L CA 0.672 55.505 54.840 -0.012 0.000 0.753 409 L CB -0.324 41.683 42.059 -0.086 0.000 0.910 409 L HN 0.728 nan 8.230 nan 0.000 0.439 410 Y N 0.000 120.317 120.300 0.029 0.000 2.660 410 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 410 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 410 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 410 Y HN 0.000 nan 8.280 nan 0.000 0.758