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 2ocd_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARKHIYIAYT GGTIGXKKSX XXXVPVAGFX EKQLASXPEF HRPEXPLFTI DATA SEQUENCE HEYDPLXDSS DXTPADWQLI ADDIAANYDK YDGFVILHGT DTXAYTASAL DATA SEQUENCE SFXFENLGKP VIVTGSQIPL ADLRSDGQAN LLNALHVAAN YPINEVTLFF DATA SEQUENCE NNRLXRGNRS RKSHADGFSA FSSPNLPPLL EAGINIELST NVKVDEKPSG DATA SEQUENCE EFKVNPITPQ PIGVITXYPG ISHEVIRNTL LQPVNAXILL TFGVGNAPQN DATA SEQUENCE PELLAQLKAA SERGVIVVNL TQCLAGKVNX GGYATGCALA DAGVISGYDX DATA SEQUENCE TPEAALAKLH YLLSQNLSYE EVKAKXQQVL RGEXTL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 R N 1.242 121.731 120.500 -0.019 0.000 2.528 3 R HA 0.572 4.912 4.340 -0.000 0.000 0.271 3 R C -0.503 175.795 176.300 -0.003 0.000 1.056 3 R CA -0.458 55.636 56.100 -0.010 0.000 1.117 3 R CB 0.636 30.931 30.300 -0.009 0.000 1.085 3 R HN 0.169 nan 8.270 nan 0.000 0.530 4 K N 1.110 121.519 120.400 0.014 0.000 2.106 4 K HA 0.243 4.563 4.320 -0.000 0.000 0.246 4 K C -0.577 176.094 176.600 0.117 0.000 0.987 4 K CA -0.522 55.788 56.287 0.037 0.000 0.904 4 K CB 1.394 33.896 32.500 0.003 0.000 1.071 4 K HN 0.672 nan 8.250 nan 0.000 0.453 5 H N 1.045 120.124 119.070 0.015 0.000 2.924 5 H HA 0.305 4.861 4.556 -0.000 0.000 0.333 5 H C -1.149 174.269 175.328 0.149 0.000 0.979 5 H CA -0.677 55.427 56.048 0.094 0.000 1.326 5 H CB 0.812 30.619 29.762 0.076 0.000 1.600 5 H HN 0.234 nan 8.280 nan 0.000 0.520 6 I N 4.642 125.371 120.570 0.264 0.000 2.603 6 I HA 0.107 4.277 4.170 -0.000 0.000 0.300 6 I C -0.714 175.323 176.117 -0.133 0.000 1.017 6 I CA -0.753 60.531 61.300 -0.027 0.000 1.098 6 I CB 1.346 39.349 38.000 0.004 0.000 1.279 6 I HN 0.587 nan 8.210 nan 0.000 0.437 7 Y N 6.071 126.014 120.300 -0.597 0.000 2.335 7 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 7 Y C -0.368 175.435 175.900 -0.163 0.000 0.987 7 Y CA -0.681 57.018 58.100 -0.669 0.000 1.140 7 Y CB 1.045 38.909 38.460 -0.993 0.000 1.173 7 Y HN 0.376 nan 8.280 nan 0.000 0.486 8 I N 6.784 127.054 120.570 -0.500 0.000 2.306 8 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 8 I C -0.142 175.691 176.117 -0.473 0.000 1.036 8 I CA -0.720 60.382 61.300 -0.331 0.000 1.221 8 I CB 0.949 38.861 38.000 -0.147 0.000 1.385 8 I HN 0.801 nan 8.210 nan 0.000 0.472 9 A N 6.864 129.522 122.820 -0.270 0.000 2.415 9 A HA 0.177 4.497 4.320 -0.000 0.000 0.309 9 A C -0.645 176.948 177.584 0.016 0.000 1.356 9 A CA -0.157 51.878 52.037 -0.003 0.000 0.998 9 A CB -0.244 18.908 19.000 0.253 0.000 1.145 9 A HN 0.587 nan 8.150 nan 0.000 0.545 10 Y N 4.221 124.457 120.300 -0.108 0.000 2.556 10 Y HA 0.274 4.824 4.550 0.000 0.000 0.352 10 Y C 1.456 177.178 175.900 -0.297 0.000 1.006 10 Y CA -0.150 57.858 58.100 -0.153 0.000 1.277 10 Y CB 0.259 38.663 38.460 -0.093 0.000 1.136 10 Y HN 0.710 nan 8.280 nan 0.000 0.523 11 T N 1.077 115.296 114.554 -0.559 0.000 3.044 11 T HA 0.546 4.896 4.350 -0.000 0.000 0.255 11 T C 0.834 175.159 174.700 -0.625 0.000 1.073 11 T CA 0.512 62.089 62.100 -0.872 0.000 1.125 11 T CB 0.002 68.421 68.868 -0.748 0.000 0.908 11 T HN 0.845 nan 8.240 nan 0.000 0.480 12 G N -1.081 107.390 108.800 -0.548 0.000 2.327 12 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 12 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 12 G C -0.300 174.611 174.900 0.018 0.000 1.290 12 G CA -0.164 44.721 45.100 -0.358 0.000 0.857 12 G HN 1.426 nan 8.290 nan 0.000 0.520 13 G N -2.408 106.418 108.800 0.045 0.000 2.650 13 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 13 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 13 G C 0.781 175.773 174.900 0.154 0.000 1.205 13 G CA 0.468 45.637 45.100 0.116 0.000 0.781 13 G HN 1.691 nan 8.290 nan 0.000 0.648 14 T N 1.245 115.868 114.554 0.114 0.000 2.802 14 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 14 T C 2.396 177.140 174.700 0.072 0.000 1.062 14 T CA 1.561 63.714 62.100 0.088 0.000 1.133 14 T CB -0.156 68.759 68.868 0.079 0.000 0.852 14 T HN 0.594 nan 8.240 nan 0.000 0.485 15 I N 0.568 121.184 120.570 0.076 0.000 2.399 15 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 15 I C 1.353 177.416 176.117 -0.090 0.000 1.146 15 I CA 0.759 62.059 61.300 -0.000 0.000 1.412 15 I CB -0.386 37.608 38.000 -0.011 0.000 1.076 15 I HN 0.280 nan 8.210 nan 0.000 0.432 19 K N 1.287 121.696 120.400 0.015 0.000 2.090 19 K HA 0.361 4.681 4.320 -0.000 0.000 0.250 19 K C -0.089 176.519 176.600 0.014 0.000 1.004 19 K CA 0.207 56.502 56.287 0.014 0.000 0.919 19 K CB 1.364 33.870 32.500 0.010 0.000 1.045 19 K HN 0.856 nan 8.250 nan 0.000 0.471 26 P HA 0.533 nan 4.420 nan 0.000 0.293 26 P C 0.100 177.417 177.300 0.028 0.000 1.291 26 P CA -0.154 62.957 63.100 0.019 0.000 0.867 26 P CB 2.000 33.709 31.700 0.015 0.000 1.074 27 V N -0.676 119.253 119.914 0.026 0.000 2.681 27 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 27 V C 0.183 176.293 176.094 0.025 0.000 1.077 27 V CA -0.267 62.051 62.300 0.030 0.000 1.224 27 V CB -1.228 30.593 31.823 -0.003 0.000 0.879 27 V HN 0.833 nan 8.190 nan 0.000 0.494 28 A N 4.075 126.920 122.820 0.042 0.000 2.375 28 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 28 A C 0.402 178.013 177.584 0.045 0.000 1.066 28 A CA -0.162 51.900 52.037 0.041 0.000 0.722 28 A CB 1.005 20.036 19.000 0.051 0.000 1.206 28 A HN 2.040 nan 8.150 nan 0.000 0.435 29 G N 1.631 110.443 108.800 0.021 0.000 2.138 29 G HA2 0.428 4.388 3.960 -0.000 0.000 0.256 29 G HA3 0.428 4.388 3.960 -0.000 0.000 0.256 29 G C 0.042 175.027 174.900 0.142 0.000 1.141 29 G CA 0.942 46.028 45.100 -0.024 0.000 0.967 29 G HN 1.062 nan 8.290 nan 0.000 0.435 33 K N 0.848 121.296 120.400 0.080 0.000 2.097 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 33 K C 2.071 178.730 176.600 0.097 0.000 1.049 33 K CA 1.773 58.134 56.287 0.124 0.000 0.933 33 K CB 0.001 32.626 32.500 0.208 0.000 0.717 33 K HN 0.210 nan 8.250 nan 0.000 0.442 34 Q N 0.487 120.338 119.800 0.085 0.000 2.083 34 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 34 Q C 2.070 178.095 176.000 0.042 0.000 0.969 34 Q CA 1.031 56.871 55.803 0.061 0.000 0.838 34 Q CB -0.009 28.765 28.738 0.060 0.000 0.900 34 Q HN 0.347 nan 8.270 nan 0.000 0.436 35 L N 0.567 121.800 121.223 0.015 0.000 2.079 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 35 L C 2.013 178.879 176.870 -0.006 0.000 1.081 35 L CA 0.943 55.780 54.840 -0.005 0.000 0.752 35 L CB -0.458 41.573 42.059 -0.047 0.000 0.896 35 L HN 0.273 nan 8.230 nan 0.000 0.433 36 A N -0.356 122.442 122.820 -0.038 0.000 2.176 36 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 36 A C 1.148 178.880 177.584 0.247 0.000 1.327 36 A CA 0.650 52.633 52.037 -0.091 0.000 1.015 36 A CB -0.832 18.044 19.000 -0.208 0.000 0.818 36 A HN 0.470 nan 8.150 nan 0.000 0.500 40 E N 0.846 121.059 120.200 0.021 0.000 2.219 40 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 40 E C 1.072 177.517 176.600 -0.259 0.000 0.998 40 E CA 1.225 57.527 56.400 -0.163 0.000 0.818 40 E CB -0.891 28.627 29.700 -0.303 0.000 0.741 40 E HN 0.419 nan 8.360 nan 0.000 0.477 41 F N 0.810 120.801 119.950 0.068 0.000 2.771 41 F HA 0.018 4.545 4.527 0.001 0.000 0.299 41 F C 1.587 177.313 175.800 -0.123 0.000 1.177 41 F CA 0.831 58.789 58.000 -0.070 0.000 1.450 41 F CB -0.087 38.799 39.000 -0.190 0.000 1.114 41 F HN 0.151 nan 8.300 nan 0.000 0.587 42 H N -0.842 118.366 119.070 0.230 0.000 2.750 42 H HA 0.272 4.827 4.556 -0.000 0.000 0.252 42 H C 0.268 175.651 175.328 0.092 0.000 1.176 42 H CA -0.280 55.884 56.048 0.194 0.000 0.987 42 H CB 0.372 30.241 29.762 0.179 0.000 1.810 42 H HN 0.149 nan 8.280 nan 0.000 0.630 43 R N 1.863 122.441 120.500 0.130 0.000 2.641 43 R HA 0.072 4.412 4.340 -0.000 0.000 0.269 43 R C -1.261 175.073 176.300 0.057 0.000 1.074 43 R CA -1.228 54.911 56.100 0.066 0.000 1.133 43 R CB 0.420 30.728 30.300 0.013 0.000 1.029 43 R HN 0.080 nan 8.270 nan 0.000 0.488 44 P HA -0.081 nan 4.420 nan 0.000 0.222 44 P C -0.373 176.942 177.300 0.026 0.000 1.153 44 P CA 0.940 64.057 63.100 0.029 0.000 0.798 44 P CB 0.312 32.023 31.700 0.017 0.000 0.796 48 L N 1.148 122.429 121.223 0.096 0.000 2.456 48 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 48 L C 0.269 177.330 176.870 0.317 0.000 1.189 48 L CA -0.118 54.743 54.840 0.036 0.000 0.846 48 L CB -0.243 41.640 42.059 -0.293 0.000 1.111 48 L HN 0.395 nan 8.230 nan 0.000 0.475 49 F N -0.281 119.754 119.950 0.143 0.000 2.556 49 F HA 0.685 5.212 4.527 -0.000 0.000 0.314 49 F C -0.436 175.515 175.800 0.252 0.000 1.106 49 F CA -0.843 57.278 58.000 0.201 0.000 0.911 49 F CB 1.247 40.267 39.000 0.033 0.000 1.190 49 F HN 0.181 nan 8.300 nan 0.000 0.448 50 T N 4.839 119.612 114.554 0.364 0.000 2.823 50 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 50 T C -0.911 173.909 174.700 0.200 0.000 0.998 50 T CA -0.383 61.887 62.100 0.284 0.000 0.994 50 T CB 1.735 70.874 68.868 0.453 0.000 0.960 50 T HN 0.794 nan 8.240 nan 0.000 0.448 51 I N 2.238 122.934 120.570 0.210 0.000 2.474 51 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 51 I C -1.032 175.209 176.117 0.205 0.000 1.005 51 I CA -0.775 60.605 61.300 0.133 0.000 1.113 51 I CB 1.336 39.456 38.000 0.200 0.000 1.289 51 I HN 0.698 nan 8.210 nan 0.000 0.436 52 H N 6.014 125.091 119.070 0.012 0.000 2.646 52 H HA 0.362 4.918 4.556 -0.000 0.000 0.328 52 H C -0.983 174.493 175.328 0.247 0.000 0.998 52 H CA -0.569 55.581 56.048 0.170 0.000 1.225 52 H CB 1.084 30.987 29.762 0.236 0.000 1.457 52 H HN 0.620 nan 8.280 nan 0.000 0.505 53 E N 4.873 125.016 120.200 -0.096 0.000 2.259 53 E HA 0.079 4.429 4.350 -0.000 0.000 0.281 53 E C -0.640 175.692 176.600 -0.447 0.000 1.037 53 E CA -0.551 55.758 56.400 -0.152 0.000 0.854 53 E CB 0.439 30.076 29.700 -0.104 0.000 1.051 53 E HN 0.497 nan 8.360 nan 0.000 0.409 54 Y N 2.798 122.788 120.300 -0.517 0.000 2.397 54 Y HA 0.178 4.728 4.550 -0.000 0.000 0.335 54 Y C 0.206 175.914 175.900 -0.319 0.000 1.213 54 Y CA -0.321 57.557 58.100 -0.370 0.000 1.391 54 Y CB 0.903 39.230 38.460 -0.220 0.000 1.293 54 Y HN 0.523 nan 8.280 nan 0.000 0.557 55 D N 3.410 123.749 120.400 -0.101 0.000 2.602 55 D HA 0.339 4.979 4.640 -0.000 0.000 0.245 55 D C -2.671 173.601 176.300 -0.046 0.000 1.325 55 D CA -1.471 52.468 54.000 -0.101 0.000 0.952 55 D CB 0.863 41.593 40.800 -0.116 0.000 1.317 55 D HN 0.274 nan 8.370 nan 0.000 0.577 56 P HA 0.324 nan 4.420 nan 0.000 0.276 56 P C -0.374 176.891 177.300 -0.059 0.000 1.252 56 P CA -0.753 62.312 63.100 -0.057 0.000 0.802 56 P CB 0.905 32.579 31.700 -0.043 0.000 1.035 60 S N 1.713 117.374 115.700 -0.066 0.000 2.382 60 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 60 S C 1.681 176.295 174.600 0.023 0.000 1.027 60 S CA 2.137 60.319 58.200 -0.030 0.000 0.991 60 S CB 0.061 63.286 63.200 0.041 0.000 0.823 60 S HN 0.518 nan 8.310 nan 0.000 0.469 61 S N 0.158 115.862 115.700 0.008 0.000 2.522 61 S HA 0.119 4.589 4.470 -0.000 0.000 0.227 61 S C 0.279 174.857 174.600 -0.038 0.000 0.986 61 S CA -0.084 58.113 58.200 -0.004 0.000 0.929 61 S CB -0.261 62.938 63.200 -0.001 0.000 0.769 61 S HN 0.409 nan 8.310 nan 0.000 0.529 65 P HA 0.028 nan 4.420 nan 0.000 0.221 65 P C 1.715 178.854 177.300 -0.269 0.000 1.145 65 P CA 1.648 64.217 63.100 -0.885 0.000 0.795 65 P CB -0.364 31.087 31.700 -0.416 0.000 0.775 66 A N 0.352 123.054 122.820 -0.197 0.000 1.917 66 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 66 A C 2.032 179.610 177.584 -0.011 0.000 1.182 66 A CA 2.169 54.169 52.037 -0.061 0.000 0.633 66 A CB -1.351 17.614 19.000 -0.058 0.000 0.819 66 A HN 0.136 nan 8.150 nan 0.000 0.448 67 D N -1.183 119.175 120.400 -0.070 0.000 2.144 67 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 67 D C 1.762 178.188 176.300 0.209 0.000 0.978 67 D CA 1.017 55.044 54.000 0.045 0.000 0.833 67 D CB -0.344 40.453 40.800 -0.005 0.000 0.961 67 D HN 0.680 nan 8.370 nan 0.000 0.470 68 W N 1.518 122.855 121.300 0.062 0.000 2.335 68 W HA -0.133 4.527 4.660 0.000 0.000 0.311 68 W C 2.563 179.120 176.519 0.062 0.000 1.213 68 W CA 0.351 57.728 57.345 0.054 0.000 1.274 68 W CB -1.394 28.075 29.460 0.015 0.000 1.148 68 W HN 0.081 nan 8.180 nan 0.000 0.498 69 Q N 0.359 120.335 119.800 0.294 0.000 2.077 69 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 69 Q C 2.298 178.410 176.000 0.188 0.000 0.989 69 Q CA 1.921 57.841 55.803 0.196 0.000 0.853 69 Q CB -0.923 27.897 28.738 0.137 0.000 0.907 69 Q HN 0.317 nan 8.270 nan 0.000 0.418 70 L N -0.552 120.785 121.223 0.190 0.000 2.012 70 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 70 L C 2.346 179.384 176.870 0.280 0.000 1.073 70 L CA 1.257 56.215 54.840 0.196 0.000 0.748 70 L CB -0.435 41.740 42.059 0.193 0.000 0.891 70 L HN 0.296 nan 8.230 nan 0.000 0.431 71 I N -0.583 120.196 120.570 0.348 0.000 2.202 71 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 71 I C 2.808 179.136 176.117 0.351 0.000 1.091 71 I CA 1.061 62.606 61.300 0.408 0.000 1.368 71 I CB -0.507 37.696 38.000 0.339 0.000 1.058 71 I HN 0.212 nan 8.210 nan 0.000 0.410 72 A N 0.810 123.798 122.820 0.280 0.000 1.903 72 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 72 A C 1.942 179.720 177.584 0.325 0.000 1.191 72 A CA 2.510 54.736 52.037 0.315 0.000 0.638 72 A CB -0.734 18.359 19.000 0.154 0.000 0.823 72 A HN 0.379 nan 8.150 nan 0.000 0.451 73 D N -0.642 119.893 120.400 0.225 0.000 2.084 73 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 73 D C 1.679 178.072 176.300 0.153 0.000 0.985 73 D CA 1.526 55.623 54.000 0.163 0.000 0.826 73 D CB -0.699 40.172 40.800 0.117 0.000 0.978 73 D HN 0.515 nan 8.370 nan 0.000 0.456 74 D N 0.207 120.709 120.400 0.170 0.000 2.157 74 D HA -0.179 4.461 4.640 -0.000 0.000 0.191 74 D C 1.945 178.329 176.300 0.139 0.000 1.004 74 D CA 0.965 55.064 54.000 0.164 0.000 0.854 74 D CB -0.072 40.893 40.800 0.276 0.000 0.936 74 D HN 0.024 nan 8.370 nan 0.000 0.446 75 I N 0.657 121.336 120.570 0.183 0.000 2.252 75 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 75 I C 2.535 178.650 176.117 -0.003 0.000 1.102 75 I CA 1.148 62.440 61.300 -0.013 0.000 1.385 75 I CB -1.593 36.377 38.000 -0.049 0.000 1.064 75 I HN 0.080 nan 8.210 nan 0.000 0.414 76 A N 0.941 123.859 122.820 0.163 0.000 1.940 76 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 76 A C 2.540 180.225 177.584 0.168 0.000 1.176 76 A CA 2.069 54.244 52.037 0.229 0.000 0.631 76 A CB -0.695 18.407 19.000 0.169 0.000 0.814 76 A HN 0.423 nan 8.150 nan 0.000 0.446 77 A N -0.149 122.730 122.820 0.098 0.000 1.968 77 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 77 A C 1.496 179.108 177.584 0.047 0.000 1.169 77 A CA 1.537 53.610 52.037 0.061 0.000 0.638 77 A CB -0.456 18.559 19.000 0.025 0.000 0.812 77 A HN 0.610 nan 8.150 nan 0.000 0.446 78 N N -1.849 116.858 118.700 0.012 0.000 2.251 78 N HA 0.157 4.897 4.740 -0.000 0.000 0.217 78 N C 0.757 176.409 175.510 0.237 0.000 1.124 78 N CA -0.181 52.893 53.050 0.040 0.000 0.843 78 N CB -0.061 38.253 38.487 -0.289 0.000 1.024 78 N HN 0.531 nan 8.380 nan 0.000 0.501 79 Y N 1.465 121.798 120.300 0.055 0.000 2.114 79 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 79 Y C 1.385 177.350 175.900 0.109 0.000 1.143 79 Y CA 1.735 59.862 58.100 0.045 0.000 1.135 79 Y CB 0.051 38.441 38.460 -0.117 0.000 0.980 79 Y HN 0.076 nan 8.280 nan 0.000 0.499 80 D N -0.282 120.154 120.400 0.060 0.000 2.269 80 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 80 D C 1.755 177.968 176.300 -0.144 0.000 0.963 80 D CA 0.988 54.954 54.000 -0.056 0.000 0.864 80 D CB -0.176 40.646 40.800 0.036 0.000 0.936 80 D HN 0.301 nan 8.370 nan 0.000 0.505 81 K N -0.696 119.607 120.400 -0.162 0.000 2.426 81 K HA 0.005 4.325 4.320 -0.000 0.000 0.193 81 K C -0.448 175.681 176.600 -0.785 0.000 1.028 81 K CA 0.263 56.296 56.287 -0.424 0.000 1.047 81 K CB 0.379 32.585 32.500 -0.490 0.000 0.821 81 K HN 0.112 nan 8.250 nan 0.000 0.513 82 Y N -1.240 118.895 120.300 -0.274 0.000 2.615 82 Y HA 0.153 4.703 4.550 -0.000 0.000 0.341 82 Y C 0.517 176.137 175.900 -0.467 0.000 1.089 82 Y CA -1.109 56.741 58.100 -0.417 0.000 1.049 82 Y CB 1.485 39.582 38.460 -0.606 0.000 1.296 82 Y HN -0.152 nan 8.280 nan 0.000 0.470 83 D N 0.220 120.483 120.400 -0.227 0.000 2.305 83 D HA 0.239 4.879 4.640 -0.000 0.000 0.206 83 D C 0.589 176.679 176.300 -0.349 0.000 0.974 83 D CA 0.941 54.797 54.000 -0.240 0.000 0.871 83 D CB 0.785 41.512 40.800 -0.122 0.000 0.947 83 D HN 0.686 nan 8.370 nan 0.000 0.516 84 G N -0.485 107.940 108.800 -0.626 0.000 2.559 84 G HA2 0.520 4.479 3.960 -0.000 0.000 0.291 84 G HA3 0.520 4.479 3.960 -0.000 0.000 0.291 84 G C -1.884 172.435 174.900 -0.968 0.000 1.424 84 G CA -0.848 43.899 45.100 -0.589 0.000 0.786 84 G HN -0.014 nan 8.290 nan 0.000 0.485 85 F N -0.717 119.232 119.950 -0.002 0.000 2.596 85 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 85 F C -0.304 175.514 175.800 0.031 0.000 1.116 85 F CA -0.997 57.025 58.000 0.037 0.000 0.957 85 F CB 2.695 41.749 39.000 0.089 0.000 1.250 85 F HN 0.322 nan 8.300 nan 0.000 0.444 86 V N 4.701 124.715 119.914 0.167 0.000 2.409 86 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 86 V C -0.548 175.604 176.094 0.097 0.000 1.020 86 V CA -0.625 61.730 62.300 0.091 0.000 0.848 86 V CB 1.786 33.613 31.823 0.006 0.000 0.990 86 V HN 0.453 nan 8.190 nan 0.000 0.430 87 I N 6.200 126.838 120.570 0.114 0.000 2.330 87 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 87 I C 0.068 176.253 176.117 0.112 0.000 1.025 87 I CA -0.389 60.979 61.300 0.114 0.000 1.197 87 I CB 1.069 39.150 38.000 0.136 0.000 1.358 87 I HN 0.379 nan 8.210 nan 0.000 0.467 88 L N 6.261 127.549 121.223 0.108 0.000 2.395 88 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 88 L C 0.055 177.057 176.870 0.219 0.000 1.133 88 L CA -0.098 54.840 54.840 0.163 0.000 0.812 88 L CB 0.687 42.841 42.059 0.159 0.000 1.125 88 L HN 0.551 nan 8.230 nan 0.000 0.452 89 H N 0.682 119.813 119.070 0.103 0.000 3.057 89 H HA 0.193 4.749 4.556 -0.000 0.000 0.308 89 H C -0.845 174.549 175.328 0.111 0.000 1.276 89 H CA -0.295 55.795 56.048 0.071 0.000 1.325 89 H CB 1.678 31.470 29.762 0.050 0.000 1.963 89 H HN 0.684 nan 8.280 nan 0.000 0.524 90 G N 0.806 109.718 108.800 0.187 0.000 2.503 90 G HA2 0.256 4.216 3.960 -0.000 0.000 0.257 90 G HA3 0.256 4.216 3.960 -0.000 0.000 0.257 90 G C 1.171 176.301 174.900 0.384 0.000 1.214 90 G CA 0.262 45.503 45.100 0.236 0.000 0.839 90 G HN 0.661 nan 8.290 nan 0.000 0.559 91 T N -0.887 113.837 114.554 0.283 0.000 2.821 91 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 91 T C 1.578 176.449 174.700 0.286 0.000 1.046 91 T CA 1.653 63.939 62.100 0.309 0.000 1.139 91 T CB -0.212 68.770 68.868 0.190 0.000 0.871 91 T HN 0.362 nan 8.240 nan 0.000 0.454 92 D N 2.358 122.879 120.400 0.202 0.000 2.133 92 D HA -0.047 4.593 4.640 -0.000 0.000 0.192 92 D C 1.561 178.012 176.300 0.252 0.000 1.001 92 D CA 1.943 56.040 54.000 0.161 0.000 0.844 92 D CB -0.406 40.464 40.800 0.116 0.000 0.944 92 D HN 0.733 nan 8.370 nan 0.000 0.447 96 Y N 1.431 121.739 120.300 0.013 0.000 2.314 96 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 96 Y C 2.823 178.615 175.900 -0.180 0.000 1.129 96 Y CA 2.380 60.488 58.100 0.014 0.000 1.201 96 Y CB -0.068 38.517 38.460 0.209 0.000 0.999 96 Y HN 0.349 nan 8.280 nan 0.000 0.541 97 T N -0.497 114.051 114.554 -0.011 0.000 2.809 97 T HA -0.106 4.244 4.350 -0.000 0.000 0.260 97 T C 2.266 176.757 174.700 -0.349 0.000 1.039 97 T CA 1.053 63.002 62.100 -0.252 0.000 1.141 97 T CB -0.613 68.216 68.868 -0.066 0.000 0.869 97 T HN 0.392 nan 8.240 nan 0.000 0.437 98 A N 1.591 124.248 122.820 -0.271 0.000 1.927 98 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 98 A C 2.576 179.999 177.584 -0.268 0.000 1.185 98 A CA 2.322 54.219 52.037 -0.234 0.000 0.639 98 A CB -1.045 17.837 19.000 -0.197 0.000 0.820 98 A HN 0.446 nan 8.150 nan 0.000 0.451 99 S N -0.489 115.055 115.700 -0.260 0.000 2.348 99 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 99 S C 2.362 176.815 174.600 -0.246 0.000 1.033 99 S CA 1.255 59.324 58.200 -0.218 0.000 1.010 99 S CB -0.550 62.572 63.200 -0.130 0.000 0.891 99 S HN 0.851 nan 8.310 nan 0.000 0.442 100 A N 1.389 123.910 122.820 -0.497 0.000 1.902 100 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 100 A C 2.130 179.429 177.584 -0.474 0.000 1.181 100 A CA 1.188 52.842 52.037 -0.638 0.000 0.623 100 A CB -0.755 17.264 19.000 -1.635 0.000 0.818 100 A HN 0.450 nan 8.150 nan 0.000 0.443 101 L N 0.392 121.288 121.223 -0.545 0.000 2.056 101 L HA -0.193 4.146 4.340 -0.000 0.000 0.207 101 L C 3.059 179.563 176.870 -0.611 0.000 1.078 101 L CA 1.517 55.959 54.840 -0.662 0.000 0.749 101 L CB -0.671 41.058 42.059 -0.550 0.000 0.901 101 L HN 0.641 nan 8.230 nan 0.000 0.433 102 S N 0.112 115.555 115.700 -0.429 0.000 2.380 102 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 102 S C 0.854 175.143 174.600 -0.519 0.000 1.043 102 S CA 0.902 58.841 58.200 -0.436 0.000 1.038 102 S CB -0.796 62.044 63.200 -0.600 0.000 0.872 102 S HN 0.146 nan 8.310 nan 0.000 0.456 106 E N 3.110 123.338 120.200 0.046 0.000 2.175 106 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 106 E C 0.203 176.844 176.600 0.069 0.000 0.969 106 E CA -0.033 56.382 56.400 0.026 0.000 0.796 106 E CB 0.596 30.292 29.700 -0.006 0.000 1.104 106 E HN 0.468 nan 8.360 nan 0.000 0.395 107 N N 2.666 121.424 118.700 0.097 0.000 2.740 107 N HA -0.232 4.507 4.740 -0.000 0.000 0.248 107 N C -0.723 174.912 175.510 0.208 0.000 1.062 107 N CA 0.322 53.445 53.050 0.123 0.000 0.704 107 N CB -1.218 37.326 38.487 0.096 0.000 0.968 107 N HN 0.380 nan 8.380 nan 0.000 0.547 108 L N 0.532 121.886 121.223 0.218 0.000 2.534 108 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 108 L C 1.330 178.249 176.870 0.082 0.000 1.178 108 L CA 1.011 55.937 54.840 0.143 0.000 0.907 108 L CB 0.532 42.662 42.059 0.119 0.000 1.164 108 L HN 0.255 nan 8.230 nan 0.000 0.482 109 G N 4.835 113.684 108.800 0.081 0.000 3.839 109 G HA2 0.237 4.197 3.960 -0.000 0.000 0.286 109 G HA3 0.237 4.197 3.960 -0.000 0.000 0.286 109 G C 0.096 175.033 174.900 0.061 0.000 1.005 109 G CA -0.342 44.812 45.100 0.089 0.000 0.824 109 G HN 0.532 nan 8.290 nan 0.000 0.489 110 K N 0.699 121.135 120.400 0.060 0.000 2.482 110 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 110 K C -3.002 173.654 176.600 0.093 0.000 0.969 110 K CA -2.044 54.270 56.287 0.045 0.000 0.842 110 K CB 3.049 35.556 32.500 0.011 0.000 1.359 110 K HN -0.157 nan 8.250 nan 0.000 0.441 111 P HA 0.112 nan 4.420 nan 0.000 0.275 111 P C -0.788 176.645 177.300 0.221 0.000 1.227 111 P CA -0.337 62.827 63.100 0.106 0.000 0.781 111 P CB 0.804 32.536 31.700 0.053 0.000 0.906 112 V N 5.348 125.369 119.914 0.179 0.000 2.443 112 V HA 0.378 4.498 4.120 -0.000 0.000 0.293 112 V C 0.298 176.481 176.094 0.148 0.000 1.021 112 V CA -0.432 61.998 62.300 0.217 0.000 0.848 112 V CB 1.474 33.414 31.823 0.195 0.000 0.998 112 V HN 0.424 nan 8.190 nan 0.000 0.424 113 I N 5.273 125.923 120.570 0.133 0.000 2.382 113 I HA 0.398 4.568 4.170 -0.000 0.000 0.286 113 I C -0.380 175.787 176.117 0.083 0.000 1.002 113 I CA -0.797 60.555 61.300 0.086 0.000 1.135 113 I CB 2.063 40.090 38.000 0.045 0.000 1.288 113 I HN 0.290 nan 8.210 nan 0.000 0.448 114 V N 5.595 125.541 119.914 0.053 0.000 2.461 114 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 114 V C 0.292 176.414 176.094 0.047 0.000 1.047 114 V CA 0.101 62.413 62.300 0.020 0.000 0.955 114 V CB 1.107 32.880 31.823 -0.084 0.000 0.988 114 V HN 0.822 nan 8.190 nan 0.000 0.471 115 T N 2.478 117.088 114.554 0.093 0.000 2.681 115 T HA 0.891 5.241 4.350 -0.000 0.000 0.296 115 T C -0.156 174.663 174.700 0.199 0.000 1.157 115 T CA 0.318 62.519 62.100 0.168 0.000 1.025 115 T CB 1.934 70.926 68.868 0.206 0.000 1.441 115 T HN 1.172 nan 8.240 nan 0.000 0.504 116 G N 0.719 109.676 108.800 0.261 0.000 2.356 116 G HA2 0.527 4.487 3.960 -0.000 0.000 0.281 116 G HA3 0.527 4.487 3.960 -0.000 0.000 0.281 116 G C -1.209 173.859 174.900 0.280 0.000 1.246 116 G CA 0.318 45.575 45.100 0.261 0.000 0.889 116 G HN 1.662 nan 8.290 nan 0.000 0.486 117 S N -1.693 114.188 115.700 0.300 0.000 2.552 117 S HA 0.448 4.917 4.470 -0.000 0.000 0.272 117 S C 0.381 175.130 174.600 0.249 0.000 1.150 117 S CA 0.073 58.407 58.200 0.224 0.000 0.849 117 S CB 1.701 64.929 63.200 0.047 0.000 1.113 117 S HN 0.773 nan 8.310 nan 0.000 0.458 118 Q N 0.358 120.292 119.800 0.225 0.000 2.172 118 Q HA 0.199 4.539 4.340 -0.000 0.000 0.200 118 Q C 0.097 176.130 176.000 0.056 0.000 0.964 118 Q CA 0.842 56.729 55.803 0.139 0.000 0.855 118 Q CB -0.056 28.726 28.738 0.073 0.000 0.918 118 Q HN 0.608 nan 8.270 nan 0.000 0.444 119 I N 1.879 122.462 120.570 0.022 0.000 2.436 119 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 119 I C -2.485 173.633 176.117 0.002 0.000 1.010 119 I CA -2.991 58.306 61.300 -0.004 0.000 1.098 119 I CB 1.482 39.459 38.000 -0.039 0.000 1.266 119 I HN -0.186 nan 8.210 nan 0.000 0.434 120 P HA -0.024 nan 4.420 nan 0.000 0.266 120 P C 0.954 178.246 177.300 -0.013 0.000 1.193 120 P CA -0.215 62.886 63.100 0.000 0.000 0.770 120 P CB 0.891 32.593 31.700 0.004 0.000 0.836 121 L N 3.050 124.255 121.223 -0.030 0.000 2.261 121 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 121 L C 1.865 178.727 176.870 -0.014 0.000 1.114 121 L CA 2.053 56.874 54.840 -0.030 0.000 0.777 121 L CB -1.106 40.909 42.059 -0.073 0.000 0.910 121 L HN 0.424 nan 8.230 nan 0.000 0.440 122 A N -1.853 120.958 122.820 -0.014 0.000 2.275 122 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 122 A C 0.380 177.965 177.584 0.002 0.000 1.201 122 A CA -0.131 51.904 52.037 -0.003 0.000 0.843 122 A CB -0.525 18.473 19.000 -0.003 0.000 0.873 122 A HN 0.387 nan 8.150 nan 0.000 0.492 123 D N -0.064 120.335 120.400 -0.001 0.000 2.312 123 D HA 0.409 5.049 4.640 -0.000 0.000 0.248 123 D C 0.521 176.819 176.300 -0.003 0.000 1.086 123 D CA -0.350 53.649 54.000 -0.002 0.000 0.948 123 D CB 0.937 41.734 40.800 -0.006 0.000 1.162 123 D HN 0.378 nan 8.370 nan 0.000 0.446 124 L N -0.692 120.529 121.223 -0.003 0.000 2.452 124 L HA 0.366 4.706 4.340 -0.000 0.000 0.267 124 L C 0.187 177.050 176.870 -0.012 0.000 1.188 124 L CA -0.704 54.134 54.840 -0.004 0.000 0.821 124 L CB 0.575 42.633 42.059 -0.002 0.000 1.102 124 L HN 0.454 nan 8.230 nan 0.000 0.470 125 R N 0.842 121.334 120.500 -0.013 0.000 3.651 125 R HA -0.159 4.181 4.340 -0.000 0.000 0.292 125 R C 0.134 176.412 176.300 -0.036 0.000 1.161 125 R CA 0.783 56.869 56.100 -0.023 0.000 0.787 125 R CB -2.446 27.840 30.300 -0.024 0.000 1.249 125 R HN 0.831 nan 8.270 nan 0.000 0.476 126 S N 1.416 117.099 115.700 -0.028 0.000 2.531 126 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 126 S C 1.580 176.149 174.600 -0.052 0.000 1.305 126 S CA -0.109 58.069 58.200 -0.037 0.000 1.058 126 S CB 0.804 63.992 63.200 -0.020 0.000 0.899 126 S HN 0.364 nan 8.310 nan 0.000 0.493 127 D N 4.432 124.781 120.400 -0.086 0.000 2.310 127 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 127 D C 1.701 177.936 176.300 -0.107 0.000 0.965 127 D CA 1.064 54.991 54.000 -0.121 0.000 0.879 127 D CB -0.838 39.843 40.800 -0.198 0.000 0.921 127 D HN 0.690 nan 8.370 nan 0.000 0.510 128 G N 0.523 109.286 108.800 -0.062 0.000 2.448 128 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 128 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 128 G C 1.618 176.525 174.900 0.012 0.000 1.127 128 G CA 0.869 45.951 45.100 -0.029 0.000 0.766 128 G HN 0.352 nan 8.290 nan 0.000 0.552 129 Q N 0.709 120.520 119.800 0.019 0.000 1.990 129 Q HA 0.127 4.467 4.340 -0.000 0.000 0.200 129 Q C 2.740 178.749 176.000 0.015 0.000 0.980 129 Q CA 2.090 57.925 55.803 0.053 0.000 0.832 129 Q CB -0.610 28.135 28.738 0.013 0.000 0.897 129 Q HN 0.318 nan 8.270 nan 0.000 0.427 130 A N 0.292 123.108 122.820 -0.008 0.000 1.930 130 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 130 A C 1.902 179.534 177.584 0.079 0.000 1.175 130 A CA 1.591 53.632 52.037 0.007 0.000 0.627 130 A CB -0.772 18.233 19.000 0.008 0.000 0.815 130 A HN 0.470 nan 8.150 nan 0.000 0.443 131 N N -0.215 118.530 118.700 0.075 0.000 2.043 131 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 131 N C 1.555 177.122 175.510 0.094 0.000 1.037 131 N CA 1.519 54.671 53.050 0.171 0.000 0.851 131 N CB -0.515 37.981 38.487 0.016 0.000 1.027 131 N HN 0.393 nan 8.380 nan 0.000 0.422 132 L N 0.905 122.161 121.223 0.056 0.000 2.044 132 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 132 L C 2.033 178.925 176.870 0.037 0.000 1.075 132 L CA 1.123 55.987 54.840 0.040 0.000 0.747 132 L CB -0.720 41.371 42.059 0.053 0.000 0.903 132 L HN 0.148 nan 8.230 nan 0.000 0.435 133 L N -0.325 120.922 121.223 0.040 0.000 2.013 133 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 133 L C 2.221 179.028 176.870 -0.105 0.000 1.073 133 L CA 1.545 56.326 54.840 -0.098 0.000 0.753 133 L CB -0.605 41.312 42.059 -0.237 0.000 0.890 133 L HN 0.404 nan 8.230 nan 0.000 0.432 134 N N -0.293 118.323 118.700 -0.140 0.000 2.250 134 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 134 N C 1.830 177.053 175.510 -0.478 0.000 1.017 134 N CA 1.240 54.143 53.050 -0.245 0.000 0.866 134 N CB -0.315 38.043 38.487 -0.214 0.000 0.985 134 N HN 0.267 nan 8.380 nan 0.000 0.429 135 A N 1.493 123.953 122.820 -0.600 0.000 1.892 135 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 135 A C 2.301 179.764 177.584 -0.202 0.000 1.188 135 A CA 1.152 52.917 52.037 -0.453 0.000 0.631 135 A CB -0.883 17.969 19.000 -0.247 0.000 0.822 135 A HN 0.237 nan 8.150 nan 0.000 0.447 136 L N -1.873 119.283 121.223 -0.113 0.000 2.046 136 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 136 L C 2.692 179.566 176.870 0.007 0.000 1.077 136 L CA 1.868 56.685 54.840 -0.039 0.000 0.747 136 L CB -0.638 41.414 42.059 -0.011 0.000 0.896 136 L HN 0.667 nan 8.230 nan 0.000 0.432 137 H N -0.646 118.367 119.070 -0.095 0.000 2.423 137 H HA -0.097 4.458 4.556 -0.000 0.000 0.297 137 H C 1.966 177.302 175.328 0.013 0.000 1.075 137 H CA 1.492 57.515 56.048 -0.042 0.000 1.342 137 H CB 0.097 29.827 29.762 -0.054 0.000 1.395 137 H HN 0.003 nan 8.280 nan 0.000 0.530 138 V N 0.317 120.160 119.914 -0.119 0.000 2.407 138 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 138 V C 2.707 178.768 176.094 -0.055 0.000 1.041 138 V CA 1.267 63.505 62.300 -0.103 0.000 1.040 138 V CB -1.094 30.618 31.823 -0.185 0.000 0.671 138 V HN 0.646 nan 8.190 nan 0.000 0.455 139 A N 0.053 122.829 122.820 -0.074 0.000 1.986 139 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 139 A C 2.306 179.853 177.584 -0.062 0.000 1.171 139 A CA 2.529 54.535 52.037 -0.052 0.000 0.640 139 A CB -0.565 18.404 19.000 -0.053 0.000 0.811 139 A HN 0.584 nan 8.150 nan 0.000 0.451 140 A N -0.446 122.330 122.820 -0.073 0.000 1.871 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.211 140 A C 1.767 179.271 177.584 -0.133 0.000 1.207 140 A CA 1.173 53.163 52.037 -0.078 0.000 0.620 140 A CB -0.359 18.620 19.000 -0.035 0.000 0.860 140 A HN 0.656 nan 8.150 nan 0.000 0.450 141 N N -2.293 116.277 118.700 -0.217 0.000 2.325 141 N HA 0.108 4.848 4.740 -0.000 0.000 0.182 141 N C -0.825 174.343 175.510 -0.570 0.000 1.088 141 N CA 0.330 53.150 53.050 -0.385 0.000 0.879 141 N CB 0.458 38.640 38.487 -0.508 0.000 0.983 141 N HN 0.488 nan 8.380 nan 0.000 0.471 142 Y N 0.794 120.982 120.300 -0.186 0.000 2.501 142 Y HA 0.301 4.851 4.550 -0.001 0.000 0.331 142 Y C -2.511 173.337 175.900 -0.086 0.000 0.950 142 Y CA -2.229 55.799 58.100 -0.120 0.000 1.120 142 Y CB 0.470 38.860 38.460 -0.116 0.000 1.154 142 Y HN -0.075 nan 8.280 nan 0.000 0.630 143 P HA 0.067 nan 4.420 nan 0.000 0.263 143 P C -0.148 177.168 177.300 0.026 0.000 1.195 143 P CA 0.808 63.911 63.100 0.004 0.000 0.762 143 P CB 1.215 32.898 31.700 -0.028 0.000 0.799 144 I N 3.828 124.418 120.570 0.034 0.000 2.382 144 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 144 I C 0.479 176.616 176.117 0.033 0.000 1.002 144 I CA -0.719 60.602 61.300 0.033 0.000 1.135 144 I CB 1.215 39.237 38.000 0.037 0.000 1.288 144 I HN 0.102 nan 8.210 nan 0.000 0.448 145 N N 7.448 126.166 118.700 0.030 0.000 3.050 145 N HA 0.222 4.962 4.740 -0.000 0.000 0.289 145 N C -0.443 175.090 175.510 0.038 0.000 1.209 145 N CA 0.137 53.209 53.050 0.037 0.000 1.154 145 N CB 0.217 38.725 38.487 0.035 0.000 1.444 145 N HN 0.648 nan 8.380 nan 0.000 0.529 146 E N -0.624 119.602 120.200 0.043 0.000 2.430 146 E HA 0.318 4.668 4.350 -0.000 0.000 0.279 146 E C -0.888 175.747 176.600 0.058 0.000 1.003 146 E CA -0.856 55.563 56.400 0.033 0.000 0.801 146 E CB 2.320 32.022 29.700 0.004 0.000 1.313 146 E HN -0.095 nan 8.360 nan 0.000 0.459 147 V N 1.991 121.934 119.914 0.048 0.000 2.427 147 V HA 0.227 4.347 4.120 -0.000 0.000 0.268 147 V C 0.478 176.567 176.094 -0.007 0.000 1.046 147 V CA 0.113 62.443 62.300 0.050 0.000 0.970 147 V CB 0.498 32.341 31.823 0.034 0.000 1.001 147 V HN 0.782 nan 8.190 nan 0.000 0.476 148 T N 3.364 117.928 114.554 0.017 0.000 2.910 148 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 148 T C -0.834 173.867 174.700 0.002 0.000 1.050 148 T CA -0.854 61.251 62.100 0.008 0.000 1.011 148 T CB 2.015 70.907 68.868 0.040 0.000 1.195 148 T HN 0.473 nan 8.240 nan 0.000 0.540 149 L N 1.213 122.435 121.223 -0.002 0.000 2.439 149 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 149 L C -1.876 175.024 176.870 0.050 0.000 0.972 149 L CA -1.058 53.753 54.840 -0.047 0.000 0.836 149 L CB 1.557 43.505 42.059 -0.186 0.000 1.255 149 L HN 0.807 nan 8.230 nan 0.000 0.404 150 F N 5.810 125.736 119.950 -0.040 0.000 2.444 150 F HA 0.751 5.277 4.527 -0.001 0.000 0.342 150 F C -1.279 174.594 175.800 0.122 0.000 1.121 150 F CA -0.516 57.494 58.000 0.017 0.000 0.997 150 F CB 1.308 40.308 39.000 0.000 0.000 1.130 150 F HN 0.414 nan 8.300 nan 0.000 0.454 151 F N 3.824 123.338 119.950 -0.728 0.000 2.765 151 F HA 0.166 4.693 4.527 0.000 0.000 0.313 151 F C -0.136 175.420 175.800 -0.407 0.000 1.136 151 F CA -1.194 56.556 58.000 -0.418 0.000 0.952 151 F CB 1.176 40.096 39.000 -0.135 0.000 1.268 151 F HN 0.597 nan 8.300 nan 0.000 0.441 152 N N 2.678 121.255 118.700 -0.203 0.000 2.725 152 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 152 N C -0.227 175.181 175.510 -0.169 0.000 1.103 152 N CA 0.967 53.990 53.050 -0.045 0.000 0.707 152 N CB -1.375 37.193 38.487 0.135 0.000 1.043 152 N HN 0.775 nan 8.380 nan 0.000 0.553 153 N N -2.254 116.239 118.700 -0.344 0.000 2.800 153 N HA -0.284 4.456 4.740 -0.000 0.000 0.250 153 N C -0.824 174.566 175.510 -0.200 0.000 1.078 153 N CA 1.298 54.215 53.050 -0.220 0.000 0.804 153 N CB -0.736 37.717 38.487 -0.057 0.000 1.135 153 N HN 0.688 nan 8.380 nan 0.000 0.565 154 R N -0.391 119.892 120.500 -0.362 0.000 2.686 154 R HA 0.703 5.043 4.340 -0.000 0.000 0.283 154 R C -1.018 175.193 176.300 -0.148 0.000 0.978 154 R CA -1.016 54.990 56.100 -0.156 0.000 0.897 154 R CB 1.645 31.901 30.300 -0.074 0.000 1.192 154 R HN -0.009 nan 8.270 nan 0.000 0.457 158 G N 2.696 111.446 108.800 -0.083 0.000 2.529 158 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 158 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 158 G C 0.783 175.606 174.900 -0.129 0.000 1.177 158 G CA 1.340 46.370 45.100 -0.117 0.000 0.773 158 G HN 0.753 nan 8.290 nan 0.000 0.573 159 N N -0.426 118.185 118.700 -0.149 0.000 2.434 159 N HA 0.083 4.823 4.740 -0.000 0.000 0.196 159 N C 1.507 176.980 175.510 -0.062 0.000 1.183 159 N CA 0.101 53.076 53.050 -0.125 0.000 0.849 159 N CB 0.200 38.558 38.487 -0.215 0.000 0.992 159 N HN 0.192 nan 8.380 nan 0.000 0.460 160 R N -0.322 120.144 120.500 -0.056 0.000 2.446 160 R HA 0.183 4.523 4.340 -0.000 0.000 0.254 160 R C 0.102 176.393 176.300 -0.015 0.000 0.918 160 R CA 0.103 56.187 56.100 -0.026 0.000 1.069 160 R CB 0.219 30.507 30.300 -0.019 0.000 1.194 160 R HN 0.394 nan 8.270 nan 0.000 0.534 161 S N 0.809 116.494 115.700 -0.025 0.000 2.616 161 S HA 0.677 5.147 4.470 -0.000 0.000 0.277 161 S C -0.047 174.580 174.600 0.044 0.000 1.234 161 S CA -0.635 57.577 58.200 0.020 0.000 1.028 161 S CB 2.075 65.273 63.200 -0.003 0.000 0.988 161 S HN 0.090 nan 8.310 nan 0.000 0.522 162 R N 0.179 120.753 120.500 0.124 0.000 2.643 162 R HA 0.400 4.740 4.340 -0.000 0.000 0.269 162 R C -1.406 174.906 176.300 0.020 0.000 1.037 162 R CA -0.865 55.272 56.100 0.063 0.000 0.894 162 R CB 1.811 32.100 30.300 -0.017 0.000 1.238 162 R HN 0.669 nan 8.270 nan 0.000 0.459 163 K N 1.032 121.304 120.400 -0.215 0.000 2.378 163 K HA 0.116 4.436 4.320 -0.000 0.000 0.288 163 K C 0.177 176.601 176.600 -0.293 0.000 1.057 163 K CA 0.101 55.998 56.287 -0.649 0.000 0.971 163 K CB 0.769 32.901 32.500 -0.614 0.000 0.975 163 K HN 0.549 nan 8.250 nan 0.000 0.475 164 S N 2.669 118.242 115.700 -0.212 0.000 2.356 164 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 164 S C -0.063 174.561 174.600 0.039 0.000 1.036 164 S CA 0.738 58.948 58.200 0.017 0.000 0.965 164 S CB -0.075 63.247 63.200 0.203 0.000 0.864 164 S HN 0.611 nan 8.310 nan 0.000 0.471 165 H N -0.649 118.334 119.070 -0.145 0.000 2.690 165 H HA 0.734 5.290 4.556 0.000 0.000 0.368 165 H C -0.721 174.547 175.328 -0.099 0.000 1.150 165 H CA -0.747 55.255 56.048 -0.076 0.000 1.174 165 H CB 1.513 31.272 29.762 -0.004 0.000 1.684 165 H HN 0.243 nan 8.280 nan 0.000 0.538 166 A N 2.526 125.372 122.820 0.044 0.000 2.466 166 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 166 A C -1.047 176.570 177.584 0.054 0.000 1.234 166 A CA -0.375 51.675 52.037 0.023 0.000 0.752 166 A CB 0.345 19.336 19.000 -0.015 0.000 1.153 166 A HN 0.785 nan 8.150 nan 0.000 0.458 167 D N 0.827 121.279 120.400 0.086 0.000 2.713 167 D HA 0.459 5.099 4.640 -0.000 0.000 0.306 167 D C 1.347 177.702 176.300 0.093 0.000 1.299 167 D CA 0.297 54.364 54.000 0.111 0.000 0.823 167 D CB 0.306 41.225 40.800 0.199 0.000 1.353 167 D HN 0.372 nan 8.370 nan 0.000 0.447 168 G N -0.118 108.736 108.800 0.090 0.000 2.503 168 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.221 168 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.221 168 G C 0.599 175.527 174.900 0.047 0.000 1.131 168 G CA 0.577 45.712 45.100 0.059 0.000 0.756 168 G HN 0.330 nan 8.290 nan 0.000 0.572 169 F N 2.390 122.365 119.950 0.042 0.000 2.310 169 F HA 0.408 4.935 4.527 -0.000 0.000 0.365 169 F C 0.669 176.485 175.800 0.026 0.000 1.080 169 F CA -1.113 56.904 58.000 0.027 0.000 1.187 169 F CB 0.932 39.920 39.000 -0.019 0.000 1.465 169 F HN 0.073 nan 8.300 nan 0.000 0.496 170 S N 3.203 119.043 115.700 0.233 0.000 2.565 170 S HA 0.861 5.330 4.470 -0.000 0.000 0.276 170 S C -0.168 174.572 174.600 0.232 0.000 1.326 170 S CA -0.398 57.900 58.200 0.163 0.000 1.045 170 S CB 1.808 65.032 63.200 0.039 0.000 0.918 170 S HN 0.734 nan 8.310 nan 0.000 0.505 171 A N 1.554 124.377 122.820 0.005 0.000 2.610 171 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 171 A C -1.612 175.828 177.584 -0.240 0.000 1.086 171 A CA -0.924 51.150 52.037 0.062 0.000 0.677 171 A CB 0.856 19.914 19.000 0.097 0.000 1.278 171 A HN 0.725 nan 8.150 nan 0.000 0.414 172 F N 0.785 120.699 119.950 -0.060 0.000 2.551 172 F HA 0.675 5.201 4.527 -0.000 0.000 0.316 172 F C 0.718 176.504 175.800 -0.023 0.000 1.089 172 F CA -0.083 57.868 58.000 -0.081 0.000 0.915 172 F CB 2.807 41.715 39.000 -0.153 0.000 1.186 172 F HN 0.699 nan 8.300 nan 0.000 0.456 173 S N -0.090 115.702 115.700 0.155 0.000 2.599 173 S HA 0.587 5.057 4.470 -0.000 0.000 0.294 173 S C -0.783 173.860 174.600 0.071 0.000 1.094 173 S CA -0.933 57.322 58.200 0.092 0.000 0.931 173 S CB 1.742 64.976 63.200 0.057 0.000 1.093 173 S HN 0.493 nan 8.310 nan 0.000 0.488 174 S N 2.180 117.906 115.700 0.044 0.000 2.665 174 S HA 0.404 4.874 4.470 -0.000 0.000 0.230 174 S C -1.599 173.014 174.600 0.022 0.000 1.326 174 S CA -1.899 56.317 58.200 0.026 0.000 1.055 174 S CB 0.103 63.313 63.200 0.016 0.000 1.178 174 S HN 0.613 nan 8.310 nan 0.000 0.489 175 P HA 0.002 nan 4.420 nan 0.000 0.221 175 P C 0.424 177.736 177.300 0.020 0.000 1.150 175 P CA 0.970 64.083 63.100 0.021 0.000 0.800 175 P CB 0.134 31.846 31.700 0.021 0.000 0.787 176 N N -0.927 117.786 118.700 0.020 0.000 2.205 176 N HA 0.153 4.893 4.740 -0.000 0.000 0.201 176 N C 0.005 175.526 175.510 0.018 0.000 1.128 176 N CA -0.025 53.038 53.050 0.023 0.000 0.867 176 N CB 0.943 39.449 38.487 0.031 0.000 0.996 176 N HN 0.164 nan 8.380 nan 0.000 0.503 177 L N 1.126 122.357 121.223 0.013 0.000 2.464 177 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 177 L C -2.700 174.175 176.870 0.009 0.000 0.965 177 L CA -1.670 53.176 54.840 0.009 0.000 0.833 177 L CB 2.294 44.355 42.059 0.004 0.000 1.296 177 L HN -0.225 nan 8.230 nan 0.000 0.405 178 P HA 0.175 nan 4.420 nan 0.000 0.269 178 P C -2.580 174.724 177.300 0.007 0.000 1.211 178 P CA -0.642 62.462 63.100 0.007 0.000 0.781 178 P CB -0.352 31.351 31.700 0.006 0.000 0.877 179 P HA 0.054 nan 4.420 nan 0.000 0.267 179 P C 0.769 178.076 177.300 0.011 0.000 1.200 179 P CA 0.278 63.383 63.100 0.009 0.000 0.772 179 P CB 0.236 31.939 31.700 0.006 0.000 0.855 180 L N 1.699 122.931 121.223 0.016 0.000 2.275 180 L HA 0.061 4.401 4.340 -0.000 0.000 0.215 180 L C 1.118 177.997 176.870 0.015 0.000 1.119 180 L CA 0.977 55.827 54.840 0.017 0.000 0.790 180 L CB -0.301 41.771 42.059 0.022 0.000 0.919 180 L HN 0.351 nan 8.230 nan 0.000 0.443 181 L N -0.934 120.299 121.223 0.017 0.000 2.643 181 L HA 0.347 4.687 4.340 -0.000 0.000 0.257 181 L C -1.668 175.211 176.870 0.015 0.000 0.922 181 L CA -0.613 54.226 54.840 -0.001 0.000 0.909 181 L CB 1.967 44.018 42.059 -0.012 0.000 1.424 181 L HN -0.181 nan 8.230 nan 0.000 0.422 182 E N 3.811 124.006 120.200 -0.008 0.000 2.145 182 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 182 E C -0.501 176.104 176.600 0.007 0.000 0.906 182 E CA -0.567 55.835 56.400 0.004 0.000 0.761 182 E CB 2.207 31.902 29.700 -0.009 0.000 1.116 182 E HN 0.674 nan 8.360 nan 0.000 0.408 183 A N 3.494 126.357 122.820 0.071 0.000 3.004 183 A HA 0.471 4.791 4.320 -0.000 0.000 0.286 183 A C 0.646 178.260 177.584 0.050 0.000 1.632 183 A CA -0.040 52.053 52.037 0.093 0.000 1.339 183 A CB -0.258 18.919 19.000 0.296 0.000 1.136 183 A HN 0.608 nan 8.150 nan 0.000 0.577 184 G N 0.148 108.956 108.800 0.013 0.000 2.695 184 G HA2 0.388 4.348 3.960 -0.000 0.000 0.213 184 G HA3 0.388 4.348 3.960 -0.000 0.000 0.213 184 G C 1.004 175.905 174.900 0.003 0.000 1.406 184 G CA 0.012 45.115 45.100 0.005 0.000 1.049 184 G HN 0.519 nan 8.290 nan 0.000 0.573 185 I N -0.406 120.163 120.570 -0.002 0.000 2.208 185 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 185 I C 0.539 176.655 176.117 -0.001 0.000 1.097 185 I CA 1.037 62.335 61.300 -0.004 0.000 1.363 185 I CB -0.267 37.731 38.000 -0.004 0.000 1.051 185 I HN 0.274 nan 8.210 nan 0.000 0.413 186 N N -0.790 117.911 118.700 0.002 0.000 2.404 186 N HA 0.502 5.242 4.740 -0.000 0.000 0.297 186 N C -1.085 174.416 175.510 -0.015 0.000 1.163 186 N CA -0.520 52.535 53.050 0.007 0.000 0.864 186 N CB 1.497 39.993 38.487 0.015 0.000 1.247 186 N HN -0.036 nan 8.380 nan 0.000 0.510 187 I N 1.477 122.023 120.570 -0.039 0.000 2.312 187 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 187 I C -0.194 175.834 176.117 -0.149 0.000 1.031 187 I CA -0.259 60.943 61.300 -0.164 0.000 1.293 187 I CB 0.607 38.345 38.000 -0.437 0.000 1.403 187 I HN 0.192 nan 8.210 nan 0.000 0.484 188 E N 8.080 128.215 120.200 -0.109 0.000 2.101 188 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 188 E C -0.477 176.090 176.600 -0.055 0.000 0.897 188 E CA -0.612 55.757 56.400 -0.053 0.000 0.744 188 E CB 1.850 31.536 29.700 -0.023 0.000 1.140 188 E HN 0.546 nan 8.360 nan 0.000 0.419 189 L N 2.610 123.813 121.223 -0.034 0.000 2.499 189 L HA -0.020 4.320 4.340 -0.000 0.000 0.273 189 L C 1.340 178.216 176.870 0.010 0.000 1.195 189 L CA 0.162 55.003 54.840 0.001 0.000 0.882 189 L CB 0.294 42.389 42.059 0.060 0.000 1.133 189 L HN 0.504 nan 8.230 nan 0.000 0.483 190 S N 1.675 117.380 115.700 0.008 0.000 2.626 190 S HA 0.082 4.552 4.470 -0.000 0.000 0.257 190 S C 1.089 175.697 174.600 0.015 0.000 1.288 190 S CA -0.119 58.087 58.200 0.010 0.000 0.980 190 S CB 1.097 64.301 63.200 0.008 0.000 0.975 190 S HN 0.653 nan 8.310 nan 0.000 0.577 191 T N 1.666 116.227 114.554 0.012 0.000 2.896 191 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 191 T C 1.381 176.089 174.700 0.012 0.000 1.050 191 T CA 1.606 63.714 62.100 0.013 0.000 1.140 191 T CB -0.846 68.028 68.868 0.010 0.000 0.877 191 T HN 0.893 nan 8.240 nan 0.000 0.457 192 N N 1.152 119.858 118.700 0.010 0.000 2.449 192 N HA 0.124 4.864 4.740 -0.000 0.000 0.191 192 N C -0.181 175.335 175.510 0.010 0.000 1.161 192 N CA -0.060 52.995 53.050 0.009 0.000 0.863 192 N CB -0.025 38.465 38.487 0.005 0.000 0.980 192 N HN 0.157 nan 8.380 nan 0.000 0.458 193 V N 0.521 120.444 119.914 0.015 0.000 2.472 193 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 193 V C 0.074 176.182 176.094 0.023 0.000 1.037 193 V CA -0.788 61.523 62.300 0.020 0.000 0.908 193 V CB 1.688 33.526 31.823 0.026 0.000 0.985 193 V HN 0.148 nan 8.190 nan 0.000 0.454 194 K N 2.814 123.227 120.400 0.021 0.000 2.345 194 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 194 K C -1.009 175.605 176.600 0.024 0.000 0.934 194 K CA -0.629 55.670 56.287 0.021 0.000 0.801 194 K CB 2.257 34.765 32.500 0.014 0.000 1.137 194 K HN 0.462 nan 8.250 nan 0.000 0.424 195 V N 3.384 123.313 119.914 0.026 0.000 2.585 195 V HA -0.053 4.067 4.120 -0.000 0.000 0.296 195 V C 0.606 176.702 176.094 0.003 0.000 1.035 195 V CA 0.250 62.562 62.300 0.020 0.000 1.084 195 V CB 0.462 32.290 31.823 0.007 0.000 0.953 195 V HN 0.917 nan 8.190 nan 0.000 0.483 196 D N 3.015 123.416 120.400 0.002 0.000 2.705 196 D HA -0.194 4.446 4.640 -0.000 0.000 0.240 196 D C 0.316 176.618 176.300 0.003 0.000 1.137 196 D CA 0.792 54.790 54.000 -0.004 0.000 0.677 196 D CB -0.628 40.160 40.800 -0.021 0.000 1.049 196 D HN 0.833 nan 8.370 nan 0.000 0.427 197 E N 0.933 121.139 120.200 0.011 0.000 2.366 197 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 197 E C 0.314 176.926 176.600 0.019 0.000 1.015 197 E CA 0.073 56.481 56.400 0.014 0.000 0.906 197 E CB 0.556 30.265 29.700 0.015 0.000 0.979 197 E HN 0.284 nan 8.360 nan 0.000 0.443 198 K N 5.046 125.457 120.400 0.018 0.000 2.276 198 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 198 K C -2.050 174.568 176.600 0.032 0.000 1.044 198 K CA -1.329 54.972 56.287 0.024 0.000 0.944 198 K CB 0.194 32.705 32.500 0.019 0.000 1.012 198 K HN 0.302 nan 8.250 nan 0.000 0.472 199 P HA 0.088 nan 4.420 nan 0.000 0.280 199 P C 0.200 177.527 177.300 0.044 0.000 1.272 199 P CA -0.696 62.432 63.100 0.047 0.000 0.819 199 P CB 1.449 33.189 31.700 0.067 0.000 1.122 200 S N 0.457 116.181 115.700 0.039 0.000 2.436 200 S HA -0.021 4.449 4.470 -0.000 0.000 0.215 200 S C 1.438 176.062 174.600 0.041 0.000 1.047 200 S CA 1.022 59.243 58.200 0.035 0.000 1.086 200 S CB -1.664 61.554 63.200 0.030 0.000 1.072 200 S HN 0.699 nan 8.310 nan 0.000 0.411 201 G N 1.325 110.151 108.800 0.043 0.000 2.582 201 G HA2 0.501 4.461 3.960 -0.000 0.000 0.232 201 G HA3 0.501 4.461 3.960 -0.000 0.000 0.232 201 G C -0.663 174.273 174.900 0.059 0.000 1.458 201 G CA -0.737 44.389 45.100 0.043 0.000 1.062 201 G HN 0.586 nan 8.290 nan 0.000 0.566 202 E N -0.620 119.611 120.200 0.052 0.000 2.242 202 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 202 E C -1.231 175.404 176.600 0.058 0.000 1.002 202 E CA -0.673 55.768 56.400 0.068 0.000 0.841 202 E CB 2.223 31.951 29.700 0.046 0.000 1.109 202 E HN 0.230 nan 8.360 nan 0.000 0.394 203 F N 2.890 122.773 119.950 -0.112 0.000 2.529 203 F HA 0.169 4.696 4.527 0.000 0.000 0.365 203 F C 0.091 175.770 175.800 -0.202 0.000 1.102 203 F CA 0.350 58.201 58.000 -0.248 0.000 1.271 203 F CB 0.452 39.077 39.000 -0.626 0.000 1.120 203 F HN 0.350 nan 8.300 nan 0.000 0.579 204 K N 4.762 124.565 120.400 -0.996 0.000 2.546 204 K HA 0.599 4.919 4.320 -0.000 0.000 0.264 204 K C -2.437 173.720 176.600 -0.738 0.000 0.937 204 K CA -0.895 54.971 56.287 -0.702 0.000 0.833 204 K CB 1.964 34.299 32.500 -0.274 0.000 1.378 204 K HN 0.434 nan 8.250 nan 0.000 0.432 205 V N 4.046 123.690 119.914 -0.450 0.000 2.333 205 V HA 0.262 4.382 4.120 -0.000 0.000 0.274 205 V C -0.504 175.564 176.094 -0.044 0.000 1.028 205 V CA -0.936 61.270 62.300 -0.157 0.000 0.851 205 V CB 1.060 32.873 31.823 -0.017 0.000 1.000 205 V HN 0.746 nan 8.190 nan 0.000 0.456 206 N N 7.348 126.067 118.700 0.031 0.000 2.488 206 N HA 0.324 5.064 4.740 -0.000 0.000 0.274 206 N C -2.275 173.308 175.510 0.121 0.000 1.111 206 N CA -0.876 52.243 53.050 0.114 0.000 0.974 206 N CB 1.537 40.212 38.487 0.313 0.000 1.089 206 N HN 0.417 nan 8.380 nan 0.000 0.465 207 P HA 0.394 nan 4.420 nan 0.000 0.279 207 P C -0.519 176.864 177.300 0.138 0.000 1.282 207 P CA -0.393 62.766 63.100 0.099 0.000 0.788 207 P CB 1.378 33.117 31.700 0.064 0.000 1.139 208 I N -0.470 120.192 120.570 0.153 0.000 2.685 208 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 208 I C -0.995 175.231 176.117 0.182 0.000 1.292 208 I CA 0.010 61.437 61.300 0.212 0.000 1.050 208 I CB 1.911 40.100 38.000 0.314 0.000 1.301 208 I HN 0.462 nan 8.210 nan 0.000 0.425 209 T N 4.423 119.073 114.554 0.159 0.000 2.908 209 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 209 T C -2.907 171.881 174.700 0.147 0.000 1.034 209 T CA -2.091 60.074 62.100 0.107 0.000 1.010 209 T CB 1.713 70.610 68.868 0.048 0.000 1.068 209 T HN 0.233 nan 8.240 nan 0.000 0.481 210 P HA 0.292 nan 4.420 nan 0.000 0.271 210 P C -0.987 176.314 177.300 0.001 0.000 1.218 210 P CA -0.337 62.839 63.100 0.127 0.000 0.780 210 P CB 0.501 32.220 31.700 0.031 0.000 0.901 211 Q N 1.826 121.543 119.800 -0.137 0.000 2.372 211 Q HA 0.367 4.707 4.340 -0.000 0.000 0.273 211 Q C -2.403 173.500 176.000 -0.162 0.000 1.078 211 Q CA -2.004 53.649 55.803 -0.251 0.000 0.806 211 Q CB 2.091 30.527 28.738 -0.502 0.000 1.332 211 Q HN 0.360 nan 8.270 nan 0.000 0.435 212 P HA 0.299 nan 4.420 nan 0.000 0.260 212 P C -0.510 176.765 177.300 -0.042 0.000 1.651 212 P CA 0.097 63.169 63.100 -0.047 0.000 1.139 212 P CB -0.065 31.614 31.700 -0.035 0.000 1.756 213 I N 1.937 122.494 120.570 -0.022 0.000 2.354 213 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 213 I C 1.089 177.221 176.117 0.024 0.000 0.989 213 I CA -0.662 60.639 61.300 0.002 0.000 1.188 213 I CB 1.889 39.907 38.000 0.030 0.000 1.342 213 I HN 0.209 nan 8.210 nan 0.000 0.457 214 G N 5.713 114.524 108.800 0.017 0.000 2.353 214 G HA2 0.535 4.495 3.960 -0.000 0.000 0.284 214 G HA3 0.535 4.495 3.960 -0.000 0.000 0.284 214 G C -0.670 174.247 174.900 0.029 0.000 1.172 214 G CA -0.221 44.891 45.100 0.020 0.000 0.854 214 G HN 0.359 nan 8.290 nan 0.000 0.485 215 V N 3.096 123.032 119.914 0.037 0.000 2.540 215 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 215 V C -0.664 175.449 176.094 0.032 0.000 1.035 215 V CA -0.730 61.594 62.300 0.041 0.000 0.873 215 V CB 1.637 33.499 31.823 0.066 0.000 0.992 215 V HN 0.626 nan 8.190 nan 0.000 0.428 216 I N 3.030 123.610 120.570 0.017 0.000 2.586 216 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 216 I C 0.333 176.446 176.117 -0.006 0.000 1.147 216 I CA 0.473 61.780 61.300 0.010 0.000 1.047 216 I CB 2.467 40.461 38.000 -0.009 0.000 1.244 216 I HN 0.700 nan 8.210 nan 0.000 0.429 220 P HA 0.255 nan 4.420 nan 0.000 0.258 220 P C 0.881 178.337 177.300 0.260 0.000 1.172 220 P CA 2.579 65.828 63.100 0.248 0.000 0.762 220 P CB 0.365 32.140 31.700 0.125 0.000 0.764 221 G N 3.451 112.340 108.800 0.148 0.000 2.143 221 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.249 221 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.249 221 G C 0.320 175.262 174.900 0.069 0.000 0.981 221 G CA -0.301 44.870 45.100 0.118 0.000 0.665 221 G HN 0.646 nan 8.290 nan 0.000 0.528 222 I N 2.154 122.644 120.570 -0.133 0.000 2.919 222 I HA 0.237 4.407 4.170 -0.000 0.000 0.299 222 I C 1.098 177.130 176.117 -0.142 0.000 1.221 222 I CA 0.752 61.799 61.300 -0.422 0.000 1.424 222 I CB 0.464 37.962 38.000 -0.837 0.000 1.358 222 I HN 0.327 nan 8.210 nan 0.000 0.551 223 S N 5.707 121.365 115.700 -0.070 0.000 2.565 223 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 223 S C 1.184 175.741 174.600 -0.071 0.000 1.326 223 S CA 0.129 58.298 58.200 -0.053 0.000 1.045 223 S CB 0.720 63.867 63.200 -0.087 0.000 0.918 223 S HN 0.807 nan 8.310 nan 0.000 0.505 224 H N 2.516 121.568 119.070 -0.029 0.000 2.456 224 H HA 0.063 4.619 4.556 -0.000 0.000 0.296 224 H C 1.504 176.821 175.328 -0.019 0.000 1.079 224 H CA 1.725 57.755 56.048 -0.029 0.000 1.322 224 H CB -0.228 29.520 29.762 -0.022 0.000 1.388 224 H HN 0.771 nan 8.280 nan 0.000 0.538 225 E N 0.784 120.627 120.200 -0.595 0.000 2.110 225 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 225 E C 2.305 178.832 176.600 -0.122 0.000 0.988 225 E CA 1.314 57.529 56.400 -0.308 0.000 0.804 225 E CB 0.014 29.517 29.700 -0.330 0.000 0.745 225 E HN 0.384 nan 8.360 nan 0.000 0.458 226 V N 1.627 121.481 119.914 -0.100 0.000 2.343 226 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 226 V C 2.219 178.296 176.094 -0.028 0.000 1.051 226 V CA 1.222 63.499 62.300 -0.038 0.000 1.036 226 V CB -0.345 31.476 31.823 -0.004 0.000 0.654 226 V HN 0.270 nan 8.190 nan 0.000 0.451 227 I N 0.065 120.615 120.570 -0.033 0.000 2.202 227 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 227 I C 2.573 178.688 176.117 -0.002 0.000 1.091 227 I CA 1.580 62.869 61.300 -0.019 0.000 1.368 227 I CB -1.377 36.614 38.000 -0.015 0.000 1.058 227 I HN 0.342 nan 8.210 nan 0.000 0.410 228 R N 1.278 121.785 120.500 0.010 0.000 2.113 228 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 228 R C 2.052 178.355 176.300 0.005 0.000 1.142 228 R CA 2.060 58.171 56.100 0.019 0.000 0.953 228 R CB -0.157 30.164 30.300 0.035 0.000 0.860 228 R HN 0.369 nan 8.270 nan 0.000 0.438 229 N N -0.242 118.455 118.700 -0.005 0.000 2.120 229 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 229 N C 1.635 177.144 175.510 -0.002 0.000 1.024 229 N CA 2.017 55.064 53.050 -0.005 0.000 0.852 229 N CB -0.619 37.862 38.487 -0.009 0.000 1.003 229 N HN 0.281 nan 8.380 nan 0.000 0.424 230 T N 1.163 115.716 114.554 -0.001 0.000 2.929 230 T HA 0.012 4.362 4.350 -0.000 0.000 0.271 230 T C 1.655 176.355 174.700 0.001 0.000 1.085 230 T CA 0.589 62.690 62.100 0.001 0.000 1.125 230 T CB 0.002 68.871 68.868 0.002 0.000 0.874 230 T HN 0.171 nan 8.240 nan 0.000 0.494 231 L N 0.677 121.900 121.223 0.000 0.000 2.653 231 L HA 0.330 4.670 4.340 -0.000 0.000 0.231 231 L C 0.115 176.984 176.870 -0.002 0.000 1.153 231 L CA -0.178 54.662 54.840 0.000 0.000 0.933 231 L CB -0.139 41.921 42.059 0.001 0.000 1.175 231 L HN 0.166 nan 8.230 nan 0.000 0.473 232 L N 0.009 121.231 121.223 -0.002 0.000 2.417 232 L HA 0.125 4.465 4.340 -0.000 0.000 0.268 232 L C 0.769 177.635 176.870 -0.006 0.000 1.158 232 L CA -0.306 54.532 54.840 -0.004 0.000 0.819 232 L CB 0.278 42.334 42.059 -0.004 0.000 1.112 232 L HN 0.179 nan 8.230 nan 0.000 0.458 233 Q N 3.236 123.031 119.800 -0.008 0.000 2.342 233 Q HA -0.067 4.273 4.340 -0.000 0.000 0.330 233 Q C -1.475 174.519 176.000 -0.010 0.000 1.117 233 Q CA -0.591 55.206 55.803 -0.010 0.000 1.010 233 Q CB 0.385 29.116 28.738 -0.011 0.000 1.204 233 Q HN 0.412 nan 8.270 nan 0.000 0.400 234 P HA 0.076 nan 4.420 nan 0.000 0.261 234 P C -0.322 176.969 177.300 -0.015 0.000 1.352 234 P CA 0.042 63.133 63.100 -0.014 0.000 0.891 234 P CB 0.286 31.976 31.700 -0.016 0.000 1.383 235 V N 3.666 123.573 119.914 -0.012 0.000 2.539 235 V HA -0.104 4.016 4.120 -0.000 0.000 0.300 235 V C 1.668 177.757 176.094 -0.009 0.000 1.019 235 V CA 0.956 63.250 62.300 -0.011 0.000 1.160 235 V CB -0.410 31.410 31.823 -0.005 0.000 0.901 235 V HN 0.359 nan 8.190 nan 0.000 0.481 236 N N 3.605 122.296 118.700 -0.015 0.000 2.220 236 N HA 0.361 5.101 4.740 -0.000 0.000 0.195 236 N C -0.035 175.476 175.510 0.002 0.000 1.123 236 N CA 0.609 53.655 53.050 -0.006 0.000 0.874 236 N CB 0.912 39.387 38.487 -0.019 0.000 0.995 236 N HN 0.684 nan 8.380 nan 0.000 0.498 240 L N 6.110 127.313 121.223 -0.033 0.000 2.265 240 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 240 L C -0.787 176.040 176.870 -0.071 0.000 1.058 240 L CA -0.797 54.007 54.840 -0.061 0.000 0.809 240 L CB 0.885 42.894 42.059 -0.083 0.000 1.179 240 L HN 0.337 nan 8.230 nan 0.000 0.429 241 L N 4.262 125.440 121.223 -0.075 0.000 2.268 241 L HA 0.309 4.649 4.340 -0.000 0.000 0.289 241 L C 0.714 177.480 176.870 -0.172 0.000 1.064 241 L CA 0.136 54.930 54.840 -0.076 0.000 0.824 241 L CB 0.879 42.923 42.059 -0.025 0.000 1.202 241 L HN 0.616 nan 8.230 nan 0.000 0.433 242 T N -0.683 113.753 114.554 -0.197 0.000 2.922 242 T HA 0.647 4.997 4.350 -0.000 0.000 0.281 242 T C 0.085 174.638 174.700 -0.245 0.000 1.005 242 T CA -0.707 61.168 62.100 -0.375 0.000 0.982 242 T CB 0.801 69.508 68.868 -0.268 0.000 1.158 242 T HN -0.005 nan 8.240 nan 0.000 0.566 243 F N 1.250 121.201 119.950 0.002 0.000 2.427 243 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 243 F C 1.711 177.514 175.800 0.004 0.000 1.100 243 F CA 0.244 58.248 58.000 0.007 0.000 1.191 243 F CB -0.360 38.645 39.000 0.009 0.000 1.128 243 F HN 1.220 nan 8.300 nan 0.000 0.533 244 G N 1.691 110.612 108.800 0.201 0.000 2.583 244 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 244 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 244 G C 0.692 175.635 174.900 0.071 0.000 1.203 244 G CA 0.406 45.574 45.100 0.114 0.000 0.987 244 G HN 1.367 nan 8.290 nan 0.000 0.554 245 V N -1.243 118.705 119.914 0.056 0.000 3.630 245 V HA 0.564 4.684 4.120 -0.000 0.000 0.273 245 V C 1.597 177.697 176.094 0.010 0.000 1.248 245 V CA 1.374 63.693 62.300 0.032 0.000 1.170 245 V CB -0.302 31.541 31.823 0.034 0.000 0.899 245 V HN 2.816 nan 8.190 nan 0.000 0.457 246 G N 0.424 109.233 108.800 0.015 0.000 2.207 246 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.193 246 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.193 246 G C -0.502 174.383 174.900 -0.024 0.000 1.050 246 G CA -0.290 44.795 45.100 -0.025 0.000 0.780 246 G HN 0.593 nan 8.290 nan 0.000 0.504 247 N N 1.040 119.756 118.700 0.026 0.000 2.422 247 N HA 0.618 5.358 4.740 -0.000 0.000 0.264 247 N C 0.506 176.004 175.510 -0.021 0.000 1.063 247 N CA 0.534 53.613 53.050 0.049 0.000 0.959 247 N CB 1.578 40.148 38.487 0.138 0.000 1.087 247 N HN 0.599 nan 8.380 nan 0.000 0.483 248 A N 2.918 125.704 122.820 -0.056 0.000 2.264 248 A HA 0.606 4.926 4.320 -0.000 0.000 0.304 248 A C -2.033 175.561 177.584 0.017 0.000 1.100 248 A CA -1.269 50.704 52.037 -0.107 0.000 0.839 248 A CB 0.033 18.965 19.000 -0.112 0.000 1.121 248 A HN 0.503 nan 8.150 nan 0.000 0.496 249 P HA 0.136 nan 4.420 nan 0.000 0.272 249 P C -0.553 176.764 177.300 0.029 0.000 1.223 249 P CA 0.015 63.160 63.100 0.075 0.000 0.784 249 P CB 0.518 32.264 31.700 0.077 0.000 0.923 250 Q N 0.451 120.271 119.800 0.034 0.000 2.253 250 Q HA 0.025 4.365 4.340 -0.000 0.000 0.210 250 Q C 0.345 176.350 176.000 0.008 0.000 0.907 250 Q CA -0.237 55.576 55.803 0.016 0.000 0.948 250 Q CB -0.264 28.486 28.738 0.019 0.000 1.033 250 Q HN 0.476 nan 8.270 nan 0.000 0.471 251 N N 0.014 118.718 118.700 0.008 0.000 2.470 251 N HA 0.040 4.780 4.740 -0.000 0.000 0.268 251 N C -2.285 173.214 175.510 -0.018 0.000 1.136 251 N CA -1.482 51.569 53.050 0.001 0.000 0.961 251 N CB 0.980 39.476 38.487 0.014 0.000 1.067 251 N HN -0.191 nan 8.380 nan 0.000 0.468 252 P HA -0.204 nan 4.420 nan 0.000 0.217 252 P C 0.662 177.919 177.300 -0.072 0.000 1.162 252 P CA 1.855 64.928 63.100 -0.045 0.000 0.901 252 P CB 0.220 31.891 31.700 -0.048 0.000 0.793 253 E N -1.296 118.832 120.200 -0.120 0.000 2.347 253 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 253 E C 1.985 178.509 176.600 -0.127 0.000 1.008 253 E CA 0.301 56.570 56.400 -0.217 0.000 0.852 253 E CB -0.637 28.749 29.700 -0.523 0.000 0.783 253 E HN 0.209 nan 8.360 nan 0.000 0.505 254 L N 0.193 121.392 121.223 -0.041 0.000 2.049 254 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 254 L C 1.995 178.855 176.870 -0.016 0.000 1.074 254 L CA 0.970 55.816 54.840 0.009 0.000 0.749 254 L CB -0.029 42.035 42.059 0.008 0.000 0.907 254 L HN 0.169 nan 8.230 nan 0.000 0.439 255 L N -0.227 120.980 121.223 -0.027 0.000 2.079 255 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 255 L C 2.769 179.623 176.870 -0.028 0.000 1.081 255 L CA 1.191 56.014 54.840 -0.027 0.000 0.752 255 L CB -0.770 41.273 42.059 -0.026 0.000 0.896 255 L HN 0.389 nan 8.230 nan 0.000 0.433 256 A N -0.937 121.860 122.820 -0.038 0.000 1.898 256 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 256 A C 2.229 179.797 177.584 -0.026 0.000 1.181 256 A CA 1.174 53.188 52.037 -0.038 0.000 0.620 256 A CB -0.332 18.634 19.000 -0.058 0.000 0.819 256 A HN 0.367 nan 8.150 nan 0.000 0.442 257 Q N -0.109 119.681 119.800 -0.017 0.000 2.124 257 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 257 Q C 2.186 178.185 176.000 -0.003 0.000 0.977 257 Q CA 1.268 57.073 55.803 0.003 0.000 0.850 257 Q CB -0.543 28.215 28.738 0.034 0.000 0.901 257 Q HN 0.741 nan 8.270 nan 0.000 0.429 258 L N 0.387 121.604 121.223 -0.008 0.000 1.994 258 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 258 L C 2.548 179.415 176.870 -0.006 0.000 1.071 258 L CA 1.461 56.296 54.840 -0.009 0.000 0.745 258 L CB -0.559 41.491 42.059 -0.016 0.000 0.892 258 L HN 0.156 nan 8.230 nan 0.000 0.431 259 K N 0.500 120.894 120.400 -0.011 0.000 2.044 259 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 259 K C 2.020 178.609 176.600 -0.018 0.000 1.049 259 K CA 1.827 58.107 56.287 -0.012 0.000 0.927 259 K CB -0.341 32.148 32.500 -0.017 0.000 0.713 259 K HN 0.281 nan 8.250 nan 0.000 0.443 260 A N 0.352 123.160 122.820 -0.021 0.000 1.930 260 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 260 A C 2.355 179.920 177.584 -0.031 0.000 1.175 260 A CA 1.843 53.864 52.037 -0.027 0.000 0.627 260 A CB -1.038 17.948 19.000 -0.022 0.000 0.815 260 A HN 0.471 nan 8.150 nan 0.000 0.443 261 A N 0.526 123.336 122.820 -0.017 0.000 1.892 261 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 261 A C 2.570 180.144 177.584 -0.016 0.000 1.188 261 A CA 2.735 54.765 52.037 -0.012 0.000 0.631 261 A CB -1.144 17.857 19.000 0.003 0.000 0.822 261 A HN 1.103 nan 8.150 nan 0.000 0.447 262 S N -0.380 115.320 115.700 -0.000 0.000 2.399 262 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 262 S C 1.614 176.128 174.600 -0.143 0.000 1.022 262 S CA 1.552 59.763 58.200 0.018 0.000 0.983 262 S CB -0.412 62.837 63.200 0.082 0.000 0.803 262 S HN 0.639 nan 8.310 nan 0.000 0.480 263 E N 0.656 120.786 120.200 -0.117 0.000 2.274 263 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 263 E C 2.064 178.561 176.600 -0.171 0.000 0.996 263 E CA 0.393 56.700 56.400 -0.155 0.000 0.840 263 E CB 0.015 29.661 29.700 -0.090 0.000 0.772 263 E HN 0.503 nan 8.360 nan 0.000 0.491 264 R N -0.843 119.576 120.500 -0.134 0.000 2.313 264 R HA 0.093 4.433 4.340 -0.000 0.000 0.199 264 R C 0.847 177.053 176.300 -0.157 0.000 0.958 264 R CA 0.600 56.630 56.100 -0.118 0.000 1.047 264 R CB 0.588 30.848 30.300 -0.067 0.000 0.955 264 R HN 0.204 nan 8.270 nan 0.000 0.481 265 G N 0.065 108.701 108.800 -0.274 0.000 2.134 265 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 265 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 265 G C -0.098 174.840 174.900 0.063 0.000 0.993 265 G CA -0.206 44.687 45.100 -0.346 0.000 0.669 265 G HN 0.110 nan 8.290 nan 0.000 0.519 266 V N 1.504 121.464 119.914 0.077 0.000 2.461 266 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 266 V C 0.919 177.152 176.094 0.231 0.000 1.047 266 V CA -0.640 61.739 62.300 0.130 0.000 0.955 266 V CB 1.251 33.105 31.823 0.051 0.000 0.988 266 V HN 0.304 nan 8.190 nan 0.000 0.471 267 I N 5.234 125.905 120.570 0.169 0.000 2.441 267 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 267 I C -0.017 176.118 176.117 0.029 0.000 1.049 267 I CA 0.277 61.616 61.300 0.065 0.000 1.381 267 I CB 1.142 39.111 38.000 -0.052 0.000 1.409 267 I HN 0.282 nan 8.210 nan 0.000 0.523 268 V N 7.091 127.016 119.914 0.018 0.000 2.376 268 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 268 V C -0.140 175.942 176.094 -0.021 0.000 1.015 268 V CA -0.722 61.578 62.300 0.000 0.000 0.834 268 V CB 1.440 33.266 31.823 0.005 0.000 1.001 268 V HN 0.435 nan 8.190 nan 0.000 0.428 269 V N 3.479 123.378 119.914 -0.024 0.000 2.481 269 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 269 V C 0.104 176.173 176.094 -0.043 0.000 1.042 269 V CA -0.667 61.613 62.300 -0.033 0.000 0.928 269 V CB 1.846 33.658 31.823 -0.019 0.000 0.986 269 V HN 0.835 nan 8.190 nan 0.000 0.462 270 N N 4.699 123.361 118.700 -0.064 0.000 2.485 270 N HA 0.458 5.198 4.740 -0.000 0.000 0.243 270 N C -1.069 174.397 175.510 -0.072 0.000 0.987 270 N CA -0.257 52.747 53.050 -0.077 0.000 0.940 270 N CB 0.523 38.952 38.487 -0.097 0.000 1.122 270 N HN 0.659 nan 8.380 nan 0.000 0.509 271 L N 1.082 122.275 121.223 -0.049 0.000 2.330 271 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 271 L C 0.982 177.831 176.870 -0.034 0.000 1.013 271 L CA -0.986 53.837 54.840 -0.029 0.000 0.816 271 L CB 1.736 43.793 42.059 -0.002 0.000 1.287 271 L HN 0.361 nan 8.230 nan 0.000 0.435 272 T N 0.075 114.620 114.554 -0.016 0.000 2.899 272 T HA 0.060 4.410 4.350 -0.000 0.000 0.295 272 T C 0.845 175.553 174.700 0.013 0.000 1.033 272 T CA -0.239 61.860 62.100 -0.002 0.000 1.084 272 T CB 0.845 69.725 68.868 0.019 0.000 0.979 272 T HN 0.779 nan 8.240 nan 0.000 0.532 273 Q N 1.606 121.424 119.800 0.030 0.000 2.403 273 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 273 Q C 0.216 176.252 176.000 0.059 0.000 0.932 273 Q CA -0.068 55.765 55.803 0.050 0.000 0.945 273 Q CB -0.224 28.557 28.738 0.071 0.000 1.045 273 Q HN 0.521 nan 8.270 nan 0.000 0.511 274 C N 1.434 120.768 119.300 0.057 0.000 2.601 274 C HA 0.129 4.589 4.460 -0.000 0.000 0.409 274 C C 1.792 176.802 174.990 0.032 0.000 1.293 274 C CA -0.974 58.072 59.018 0.046 0.000 2.101 274 C CB 0.325 28.093 27.740 0.047 0.000 2.639 274 C HN 0.627 nan 8.230 nan 0.000 0.592 275 L N 3.697 124.934 121.223 0.024 0.000 1.971 275 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 275 L C 1.194 178.077 176.870 0.021 0.000 1.072 275 L CA 2.399 57.249 54.840 0.017 0.000 0.758 275 L CB -0.772 41.293 42.059 0.010 0.000 0.889 275 L HN 0.806 nan 8.230 nan 0.000 0.433 276 A N -1.313 121.521 122.820 0.023 0.000 2.324 276 A HA 0.714 5.034 4.320 -0.000 0.000 0.330 276 A C 0.050 177.652 177.584 0.029 0.000 1.165 276 A CA 0.130 52.182 52.037 0.025 0.000 0.813 276 A CB 0.603 19.617 19.000 0.023 0.000 1.197 276 A HN 0.928 nan 8.150 nan 0.000 0.484 277 G N 0.575 109.395 108.800 0.034 0.000 2.312 277 G HA2 0.388 4.348 3.960 -0.000 0.000 0.347 277 G HA3 0.388 4.348 3.960 -0.000 0.000 0.347 277 G C -1.296 173.630 174.900 0.042 0.000 1.564 277 G CA -0.598 44.524 45.100 0.037 0.000 0.981 277 G HN 0.856 nan 8.290 nan 0.000 0.678 278 K N 0.675 121.103 120.400 0.045 0.000 2.378 278 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 278 K C -0.144 176.471 176.600 0.025 0.000 0.931 278 K CA -0.812 55.508 56.287 0.055 0.000 0.794 278 K CB 2.270 34.821 32.500 0.085 0.000 1.181 278 K HN 0.447 nan 8.250 nan 0.000 0.425 279 V N 4.304 124.210 119.914 -0.014 0.000 2.521 279 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 279 V C 0.422 176.461 176.094 -0.093 0.000 1.034 279 V CA -0.198 62.060 62.300 -0.069 0.000 1.045 279 V CB 0.604 32.347 31.823 -0.133 0.000 0.974 279 V HN 0.749 nan 8.190 nan 0.000 0.480 283 G N -0.056 108.683 108.800 -0.101 0.000 2.201 283 G HA2 0.139 4.099 3.960 -0.000 0.000 0.102 283 G HA3 0.139 4.099 3.960 -0.000 0.000 0.102 283 G C 0.663 175.535 174.900 -0.047 0.000 0.833 283 G CA 0.592 45.593 45.100 -0.165 0.000 1.207 283 G HN 0.004 nan 8.290 nan 0.000 0.435 284 Y N 1.627 121.931 120.300 0.007 0.000 2.184 284 Y HA 0.323 4.873 4.550 -0.000 0.000 0.290 284 Y C 3.338 179.243 175.900 0.008 0.000 1.129 284 Y CA 1.771 59.876 58.100 0.008 0.000 1.144 284 Y CB -1.003 37.463 38.460 0.010 0.000 0.995 284 Y HN 0.419 nan 8.280 nan 0.000 0.513 285 A N -0.430 122.489 122.820 0.166 0.000 1.858 285 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 285 A C 2.124 179.749 177.584 0.069 0.000 1.190 285 A CA 2.858 54.953 52.037 0.098 0.000 0.617 285 A CB -1.115 17.927 19.000 0.070 0.000 0.827 285 A HN 0.459 nan 8.150 nan 0.000 0.443 286 T N -4.766 109.817 114.554 0.048 0.000 3.091 286 T HA 0.478 4.828 4.350 -0.000 0.000 0.277 286 T C 0.951 175.667 174.700 0.026 0.000 0.996 286 T CA 1.108 63.228 62.100 0.033 0.000 0.897 286 T CB -0.265 68.611 68.868 0.012 0.000 1.109 286 T HN 2.044 nan 8.240 nan 0.000 0.534 287 G N 0.407 109.225 108.800 0.031 0.000 2.804 287 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.230 287 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.230 287 G C 0.506 175.403 174.900 -0.005 0.000 1.386 287 G CA -0.330 44.781 45.100 0.020 0.000 0.875 287 G HN 0.643 nan 8.290 nan 0.000 0.557 288 C N 1.072 120.368 119.300 -0.008 0.000 3.038 288 C HA 0.586 5.046 4.460 -0.000 0.000 0.279 288 C C 2.910 177.890 174.990 -0.017 0.000 1.276 288 C CA 0.760 59.767 59.018 -0.019 0.000 1.697 288 C CB -1.009 26.719 27.740 -0.020 0.000 2.032 288 C HN 1.272 nan 8.230 nan 0.000 0.636 289 A N 1.819 124.632 122.820 -0.012 0.000 1.869 289 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 289 A C 2.001 179.573 177.584 -0.020 0.000 1.203 289 A CA 1.888 53.916 52.037 -0.014 0.000 0.638 289 A CB -0.652 18.342 19.000 -0.010 0.000 0.831 289 A HN 0.592 nan 8.150 nan 0.000 0.450 290 L N -1.213 119.994 121.223 -0.027 0.000 2.109 290 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 290 L C 3.085 179.937 176.870 -0.031 0.000 1.086 290 L CA 0.871 55.691 54.840 -0.034 0.000 0.760 290 L CB -0.535 41.496 42.059 -0.047 0.000 0.910 290 L HN 0.465 nan 8.230 nan 0.000 0.437 291 A N -0.055 122.745 122.820 -0.032 0.000 1.902 291 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 291 A C 1.881 179.456 177.584 -0.016 0.000 1.181 291 A CA 1.921 53.941 52.037 -0.028 0.000 0.623 291 A CB -0.482 18.499 19.000 -0.033 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 D N 0.075 120.466 120.400 -0.016 0.000 2.218 292 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 292 D C 1.763 178.058 176.300 -0.007 0.000 0.976 292 D CA 1.337 55.331 54.000 -0.011 0.000 0.853 292 D CB -0.253 40.540 40.800 -0.011 0.000 0.939 292 D HN 0.445 nan 8.370 nan 0.000 0.481 293 A N -0.491 122.323 122.820 -0.010 0.000 2.278 293 A HA 0.451 4.771 4.320 -0.000 0.000 0.212 293 A C 1.664 179.251 177.584 0.006 0.000 1.213 293 A CA 0.832 52.865 52.037 -0.007 0.000 0.840 293 A CB -0.248 18.744 19.000 -0.014 0.000 0.866 293 A HN 0.217 nan 8.150 nan 0.000 0.489 294 G N -1.468 107.339 108.800 0.013 0.000 2.141 294 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 294 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 294 G C 0.170 175.088 174.900 0.031 0.000 0.982 294 G CA 0.107 45.230 45.100 0.039 0.000 0.662 294 G HN 0.739 nan 8.290 nan 0.000 0.527 295 V N 1.836 121.750 119.914 0.000 0.000 2.649 295 V HA 0.611 4.731 4.120 -0.000 0.000 0.292 295 V C 1.035 177.108 176.094 -0.035 0.000 1.055 295 V CA 0.130 62.418 62.300 -0.019 0.000 1.023 295 V CB 1.308 33.109 31.823 -0.037 0.000 0.992 295 V HN 0.617 nan 8.190 nan 0.000 0.480 296 I N 1.187 121.729 120.570 -0.047 0.000 2.648 296 I HA 0.718 4.888 4.170 -0.000 0.000 0.304 296 I C 0.157 176.211 176.117 -0.106 0.000 1.009 296 I CA -0.422 60.840 61.300 -0.063 0.000 1.114 296 I CB 2.004 39.978 38.000 -0.044 0.000 1.293 296 I HN 0.515 nan 8.210 nan 0.000 0.449 297 S N 2.468 118.058 115.700 -0.183 0.000 2.545 297 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 297 S C 0.858 175.291 174.600 -0.277 0.000 1.299 297 S CA -0.075 57.910 58.200 -0.358 0.000 1.048 297 S CB 0.866 63.621 63.200 -0.742 0.000 0.938 297 S HN 0.985 nan 8.310 nan 0.000 0.496 298 G N 2.606 111.296 108.800 -0.182 0.000 3.337 298 G HA2 0.355 4.315 3.960 -0.000 0.000 0.246 298 G HA3 0.355 4.315 3.960 -0.000 0.000 0.246 298 G C -0.012 174.953 174.900 0.108 0.000 1.131 298 G CA -0.171 44.936 45.100 0.012 0.000 0.773 298 G HN 0.831 nan 8.290 nan 0.000 0.544 299 Y N 0.911 121.215 120.300 0.007 0.000 2.877 299 Y HA -0.324 4.226 4.550 -0.000 0.000 0.467 299 Y C 1.171 177.080 175.900 0.015 0.000 1.184 299 Y CA 1.115 59.222 58.100 0.012 0.000 2.567 299 Y CB -1.112 37.358 38.460 0.015 0.000 1.217 299 Y HN 0.423 nan 8.280 nan 0.000 0.629 303 P HA 0.010 nan 4.420 nan 0.000 0.217 303 P C 1.189 178.498 177.300 0.015 0.000 1.150 303 P CA 1.170 64.286 63.100 0.027 0.000 0.832 303 P CB 0.071 31.794 31.700 0.038 0.000 0.787 304 E N -0.092 120.033 120.200 -0.125 0.000 2.058 304 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 304 E C 2.148 178.736 176.600 -0.020 0.000 0.997 304 E CA 1.721 57.984 56.400 -0.228 0.000 0.801 304 E CB -1.131 28.289 29.700 -0.466 0.000 0.746 304 E HN 0.151 nan 8.360 nan 0.000 0.450 305 A N 1.107 123.939 122.820 0.019 0.000 1.858 305 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 305 A C 2.417 180.078 177.584 0.129 0.000 1.190 305 A CA 1.969 54.091 52.037 0.141 0.000 0.617 305 A CB -1.102 17.986 19.000 0.146 0.000 0.827 305 A HN 0.292 nan 8.150 nan 0.000 0.443 306 A N -0.490 122.380 122.820 0.083 0.000 1.892 306 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 306 A C 2.111 179.741 177.584 0.076 0.000 1.188 306 A CA 1.842 53.914 52.037 0.059 0.000 0.631 306 A CB -0.624 18.410 19.000 0.058 0.000 0.822 306 A HN 0.411 nan 8.150 nan 0.000 0.447 307 L N -0.762 120.546 121.223 0.142 0.000 2.017 307 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 307 L C 3.010 180.060 176.870 0.300 0.000 1.073 307 L CA 2.220 57.213 54.840 0.255 0.000 0.745 307 L CB -1.618 40.651 42.059 0.349 0.000 0.894 307 L HN 0.472 nan 8.230 nan 0.000 0.432 308 A N -0.604 122.316 122.820 0.166 0.000 1.902 308 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 308 A C 2.451 180.032 177.584 -0.005 0.000 1.181 308 A CA 1.864 53.952 52.037 0.085 0.000 0.623 308 A CB -0.413 18.621 19.000 0.056 0.000 0.818 308 A HN 0.390 nan 8.150 nan 0.000 0.443 309 K N -0.465 119.769 120.400 -0.277 0.000 2.103 309 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 309 K C 1.863 178.336 176.600 -0.212 0.000 1.052 309 K CA 1.053 56.918 56.287 -0.703 0.000 0.945 309 K CB -0.259 31.752 32.500 -0.816 0.000 0.722 309 K HN 0.447 nan 8.250 nan 0.000 0.443 310 L N 0.054 121.240 121.223 -0.062 0.000 2.027 310 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 310 L C 2.292 179.163 176.870 0.002 0.000 1.074 310 L CA 1.510 56.332 54.840 -0.031 0.000 0.745 310 L CB -0.553 41.499 42.059 -0.012 0.000 0.898 310 L HN 0.269 nan 8.230 nan 0.000 0.433 311 H N -1.752 117.348 119.070 0.050 0.000 2.321 311 H HA -0.289 4.267 4.556 -0.000 0.000 0.295 311 H C 1.927 177.314 175.328 0.098 0.000 1.102 311 H CA 2.585 58.702 56.048 0.116 0.000 1.266 311 H CB -0.339 29.584 29.762 0.268 0.000 1.363 311 H HN 0.336 nan 8.280 nan 0.000 0.492 312 Y N 0.730 121.075 120.300 0.076 0.000 2.114 312 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 312 Y C 2.104 177.987 175.900 -0.027 0.000 1.143 312 Y CA 1.494 59.598 58.100 0.006 0.000 1.135 312 Y CB -0.581 37.833 38.460 -0.076 0.000 0.980 312 Y HN 0.107 nan 8.280 nan 0.000 0.499 313 L N -0.443 120.593 121.223 -0.311 0.000 2.027 313 L HA -0.193 4.146 4.340 -0.000 0.000 0.206 313 L C 2.419 179.136 176.870 -0.255 0.000 1.074 313 L CA 1.202 55.804 54.840 -0.397 0.000 0.745 313 L CB -0.600 41.328 42.059 -0.219 0.000 0.898 313 L HN 0.261 nan 8.230 nan 0.000 0.433 314 L N -1.256 119.872 121.223 -0.158 0.000 2.275 314 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 314 L C 2.416 179.226 176.870 -0.100 0.000 1.119 314 L CA 0.540 55.311 54.840 -0.116 0.000 0.790 314 L CB -0.372 41.623 42.059 -0.107 0.000 0.919 314 L HN 0.124 nan 8.230 nan 0.000 0.443 315 S N -1.395 114.248 115.700 -0.094 0.000 2.522 315 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 315 S C 0.975 175.525 174.600 -0.082 0.000 0.986 315 S CA 0.292 58.462 58.200 -0.049 0.000 0.929 315 S CB 0.015 63.233 63.200 0.030 0.000 0.769 315 S HN 0.299 nan 8.310 nan 0.000 0.529 316 Q N 1.367 121.071 119.800 -0.160 0.000 2.272 316 Q HA 0.276 4.616 4.340 -0.000 0.000 0.192 316 Q C 0.256 176.198 176.000 -0.097 0.000 1.059 316 Q CA 0.086 55.800 55.803 -0.148 0.000 1.084 316 Q CB 0.298 28.899 28.738 -0.227 0.000 1.139 316 Q HN 0.076 nan 8.270 nan 0.000 0.593 317 N N 0.749 119.403 118.700 -0.077 0.000 3.114 317 N HA 0.243 4.983 4.740 -0.000 0.000 0.289 317 N C -1.369 174.111 175.510 -0.050 0.000 1.519 317 N CA 0.033 53.051 53.050 -0.054 0.000 1.026 317 N CB 0.127 38.593 38.487 -0.035 0.000 1.306 317 N HN 0.323 nan 8.380 nan 0.000 0.495 318 L N 0.875 122.060 121.223 -0.064 0.000 2.344 318 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 318 L C 1.109 177.962 176.870 -0.028 0.000 1.035 318 L CA -0.791 54.016 54.840 -0.054 0.000 0.807 318 L CB 1.508 43.516 42.059 -0.084 0.000 1.237 318 L HN 0.237 nan 8.230 nan 0.000 0.442 319 S N 0.262 115.957 115.700 -0.009 0.000 2.576 319 S HA -0.073 4.397 4.470 -0.000 0.000 0.272 319 S C 0.992 175.621 174.600 0.048 0.000 1.352 319 S CA -0.160 58.058 58.200 0.029 0.000 1.021 319 S CB 0.265 63.488 63.200 0.038 0.000 0.887 319 S HN 0.625 nan 8.310 nan 0.000 0.542 320 Y N 1.798 122.078 120.300 -0.032 0.000 2.132 320 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 320 Y C 2.009 177.894 175.900 -0.026 0.000 1.193 320 Y CA 2.525 60.606 58.100 -0.031 0.000 1.157 320 Y CB -0.482 37.962 38.460 -0.026 0.000 0.966 320 Y HN 0.841 nan 8.280 nan 0.000 0.511 321 E N -0.057 120.170 120.200 0.045 0.000 2.152 321 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 321 E C 2.128 178.675 176.600 -0.088 0.000 0.983 321 E CA 1.262 57.651 56.400 -0.018 0.000 0.818 321 E CB -0.136 29.613 29.700 0.083 0.000 0.758 321 E HN 0.608 nan 8.360 nan 0.000 0.467 322 E N -0.020 120.140 120.200 -0.067 0.000 2.076 322 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 322 E C 1.977 178.517 176.600 -0.100 0.000 0.979 322 E CA 0.695 57.055 56.400 -0.067 0.000 0.807 322 E CB 0.217 29.888 29.700 -0.048 0.000 0.761 322 E HN 0.046 nan 8.360 nan 0.000 0.454 323 V N 1.425 121.256 119.914 -0.138 0.000 2.255 323 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 323 V C 2.361 178.348 176.094 -0.177 0.000 1.051 323 V CA 2.058 64.263 62.300 -0.158 0.000 1.018 323 V CB -0.437 31.283 31.823 -0.171 0.000 0.641 323 V HN 0.212 nan 8.190 nan 0.000 0.445 324 K N 0.102 120.336 120.400 -0.278 0.000 2.015 324 K HA -0.269 4.051 4.320 -0.000 0.000 0.216 324 K C 2.179 178.702 176.600 -0.129 0.000 1.052 324 K CA 2.080 58.208 56.287 -0.265 0.000 0.937 324 K CB -0.571 31.686 32.500 -0.405 0.000 0.719 324 K HN 0.440 nan 8.250 nan 0.000 0.446 325 A N 0.926 123.687 122.820 -0.098 0.000 1.940 325 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 325 A C 0.979 178.549 177.584 -0.023 0.000 1.176 325 A CA 1.242 53.254 52.037 -0.042 0.000 0.631 325 A CB -0.317 18.665 19.000 -0.030 0.000 0.814 325 A HN 0.287 nan 8.150 nan 0.000 0.446 329 Q N -0.215 119.593 119.800 0.013 0.000 2.257 329 Q HA 0.640 4.980 4.340 -0.000 0.000 0.262 329 Q C -0.260 175.743 176.000 0.004 0.000 0.997 329 Q CA -0.913 54.882 55.803 -0.013 0.000 0.873 329 Q CB 1.958 30.698 28.738 0.004 0.000 1.312 329 Q HN -0.137 nan 8.270 nan 0.000 0.450 330 V N 3.803 123.702 119.914 -0.024 0.000 2.415 330 V HA -0.005 4.115 4.120 -0.000 0.000 0.267 330 V C 0.717 176.838 176.094 0.044 0.000 1.042 330 V CA 0.183 62.483 62.300 0.001 0.000 1.000 330 V CB -0.356 31.444 31.823 -0.039 0.000 1.015 330 V HN 0.792 nan 8.190 nan 0.000 0.478 331 L N 4.386 125.677 121.223 0.113 0.000 2.357 331 L HA 0.301 4.641 4.340 -0.000 0.000 0.211 331 L C 1.338 178.236 176.870 0.046 0.000 1.075 331 L CA 0.467 55.383 54.840 0.126 0.000 0.830 331 L CB 0.049 42.257 42.059 0.249 0.000 0.996 331 L HN 0.495 nan 8.230 nan 0.000 0.467 332 R N -0.126 120.365 120.500 -0.015 0.000 2.579 332 R HA 0.240 4.580 4.340 -0.000 0.000 0.386 332 R C 0.514 176.723 176.300 -0.152 0.000 1.065 332 R CA 0.451 56.453 56.100 -0.163 0.000 1.143 332 R CB 0.612 30.635 30.300 -0.461 0.000 1.357 332 R HN 0.222 nan 8.270 nan 0.000 0.644 333 G N 1.855 110.614 108.800 -0.068 0.000 2.187 333 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 333 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 333 G C 0.463 175.339 174.900 -0.040 0.000 1.000 333 G CA 1.103 46.173 45.100 -0.051 0.000 0.718 333 G HN 0.533 nan 8.290 nan 0.000 0.519 337 L N 0.000 121.083 121.223 -0.233 0.000 2.949 337 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 337 L CA 0.000 54.676 54.840 -0.273 0.000 0.813 337 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 337 L HN 0.000 nan 8.230 nan 0.000 0.502