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 1omo_1_B DATA FIRST_RESID 1 DATA SEQUENCE METLILTQEE VESLISMDEA MNAVEEAFRL YALGKAQMPP KVYLEFEKGD DATA SEQUENCE LRAMPAHLMG YAGLKWVNSH PGNPDKGLPT VMALMILNSP ETGFPLAVMD DATA SEQUENCE ATYTTSLRTG AAGGIAAKYL ARKNSSVFGF IGCGTQAYFQ LEALRRVFDI DATA SEQUENCE GEVKAYDVRE KAAKKFVSYC EDRGISASVQ PAEEASRCDV LVTTTPSRKP DATA SEQUENCE VVKAEWVEEG THINAIGADG PGKQELDVEI LKKAKIVVDD LEQAKHGGEI DATA SEQUENCE NVAVSKGVIG VEDVHATIGE VIAGLKDGRE SDEEITIFDS TGLAIQDVAV DATA SEQUENCE AKVVYENALS KNVGSKIKFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 E N 0.118 120.445 120.200 0.210 0.000 2.336 2 E HA 0.671 5.022 4.350 0.002 0.000 0.267 2 E C -1.406 175.467 176.600 0.455 0.000 0.906 2 E CA -1.026 55.555 56.400 0.301 0.000 0.781 2 E CB 2.773 32.554 29.700 0.135 0.000 1.261 2 E HN 0.589 nan 8.360 nan 0.000 0.436 3 T N 1.691 116.447 114.554 0.336 0.000 2.767 3 T HA 0.286 4.637 4.350 0.002 0.000 0.284 3 T C -0.571 174.257 174.700 0.214 0.000 0.973 3 T CA -0.597 61.685 62.100 0.304 0.000 0.996 3 T CB 0.472 69.510 68.868 0.284 0.000 0.927 3 T HN 0.166 nan 8.240 nan 0.000 0.456 4 L N 5.290 126.660 121.223 0.246 0.000 2.380 4 L HA 0.409 4.750 4.340 0.002 0.000 0.273 4 L C -0.705 176.264 176.870 0.165 0.000 1.138 4 L CA -0.059 54.905 54.840 0.206 0.000 0.832 4 L CB 0.127 42.363 42.059 0.296 0.000 1.124 4 L HN 0.481 nan 8.230 nan 0.000 0.454 5 I N 6.844 127.482 120.570 0.114 0.000 2.378 5 I HA 0.356 4.527 4.170 0.002 0.000 0.291 5 I C -0.492 175.673 176.117 0.080 0.000 0.992 5 I CA -0.431 60.925 61.300 0.094 0.000 1.154 5 I CB 1.252 39.290 38.000 0.062 0.000 1.315 5 I HN 0.521 nan 8.210 nan 0.000 0.448 6 L N 5.634 126.906 121.223 0.082 0.000 2.381 6 L HA 0.422 4.763 4.340 0.002 0.000 0.274 6 L C 0.541 177.444 176.870 0.055 0.000 0.988 6 L CA -0.557 54.324 54.840 0.068 0.000 0.824 6 L CB 2.350 44.460 42.059 0.085 0.000 1.263 6 L HN 0.670 nan 8.230 nan 0.000 0.410 7 T N -1.959 112.618 114.554 0.039 0.000 2.816 7 T HA 0.098 4.449 4.350 0.002 0.000 0.282 7 T C 0.757 175.473 174.700 0.026 0.000 0.993 7 T CA -0.419 61.698 62.100 0.029 0.000 0.994 7 T CB 1.562 70.439 68.868 0.014 0.000 1.025 7 T HN 0.712 nan 8.240 nan 0.000 0.529 8 Q N -0.069 119.743 119.800 0.021 0.000 2.170 8 Q HA -0.190 4.151 4.340 0.002 0.000 0.203 8 Q C 1.766 177.737 176.000 -0.048 0.000 0.976 8 Q CA 1.820 57.633 55.803 0.016 0.000 0.858 8 Q CB -0.134 28.618 28.738 0.023 0.000 0.907 8 Q HN 0.836 nan 8.270 nan 0.000 0.433 9 E N 0.535 120.707 120.200 -0.047 0.000 2.106 9 E HA -0.154 4.197 4.350 0.002 0.000 0.192 9 E C 1.729 178.292 176.600 -0.062 0.000 0.984 9 E CA 1.380 57.736 56.400 -0.073 0.000 0.806 9 E CB 0.067 29.740 29.700 -0.046 0.000 0.750 9 E HN 0.437 nan 8.360 nan 0.000 0.458 10 E N 0.022 120.206 120.200 -0.025 0.000 2.046 10 E HA -0.115 4.236 4.350 0.002 0.000 0.190 10 E C 2.078 178.679 176.600 0.002 0.000 0.982 10 E CA 1.030 57.425 56.400 -0.008 0.000 0.800 10 E CB 0.035 29.741 29.700 0.010 0.000 0.756 10 E HN 0.039 nan 8.360 nan 0.000 0.449 11 V N 1.687 121.614 119.914 0.022 0.000 2.392 11 V HA -0.270 3.851 4.120 0.002 0.000 0.249 11 V C 1.961 178.094 176.094 0.065 0.000 1.059 11 V CA 1.873 64.216 62.300 0.071 0.000 1.051 11 V CB -0.474 31.425 31.823 0.128 0.000 0.658 11 V HN 0.252 nan 8.190 nan 0.000 0.455 12 E N 0.599 120.743 120.200 -0.092 0.000 2.160 12 E HA -0.178 4.173 4.350 0.002 0.000 0.195 12 E C 2.144 178.695 176.600 -0.082 0.000 0.991 12 E CA 1.542 57.762 56.400 -0.299 0.000 0.810 12 E CB -0.174 29.147 29.700 -0.631 0.000 0.742 12 E HN 0.756 nan 8.360 nan 0.000 0.466 13 S N -0.302 115.372 115.700 -0.043 0.000 2.593 13 S HA 0.100 4.571 4.470 0.002 0.000 0.217 13 S C 1.456 176.071 174.600 0.023 0.000 0.966 13 S CA -0.004 58.191 58.200 -0.008 0.000 0.914 13 S CB 0.110 63.300 63.200 -0.017 0.000 0.776 13 S HN 0.138 nan 8.310 nan 0.000 0.523 14 L N 0.746 121.997 121.223 0.046 0.000 2.693 14 L HA 0.613 4.954 4.340 0.002 0.000 0.235 14 L C 0.200 177.111 176.870 0.069 0.000 1.127 14 L CA 0.027 54.897 54.840 0.049 0.000 0.914 14 L CB 0.466 42.551 42.059 0.043 0.000 1.193 14 L HN 0.376 nan 8.230 nan 0.000 0.502 15 I N -0.315 120.319 120.570 0.108 0.000 2.692 15 I HA 0.326 4.497 4.170 0.002 0.000 0.293 15 I C -0.247 175.952 176.117 0.137 0.000 1.200 15 I CA -0.345 61.022 61.300 0.111 0.000 1.036 15 I CB 2.147 40.218 38.000 0.118 0.000 1.258 15 I HN -0.002 nan 8.210 nan 0.000 0.421 16 S N 5.865 121.626 115.700 0.100 0.000 2.687 16 S HA 0.318 4.789 4.470 0.002 0.000 0.283 16 S C 0.720 175.383 174.600 0.105 0.000 1.170 16 S CA -0.654 57.609 58.200 0.104 0.000 1.008 16 S CB 1.712 64.955 63.200 0.071 0.000 1.026 16 S HN 0.799 nan 8.310 nan 0.000 0.541 17 M N 1.061 120.729 119.600 0.114 0.000 2.213 17 M HA -0.004 4.477 4.480 0.002 0.000 0.263 17 M C 0.853 177.201 176.300 0.081 0.000 1.062 17 M CA 1.688 57.055 55.300 0.111 0.000 1.105 17 M CB -1.256 31.418 32.600 0.123 0.000 1.385 17 M HN 0.775 nan 8.290 nan 0.000 0.417 18 D N -0.067 120.372 120.400 0.065 0.000 2.149 18 D HA -0.113 4.528 4.640 0.002 0.000 0.201 18 D C 1.904 178.229 176.300 0.041 0.000 0.972 18 D CA 1.193 55.222 54.000 0.048 0.000 0.835 18 D CB -0.158 40.664 40.800 0.038 0.000 0.966 18 D HN 0.541 nan 8.370 nan 0.000 0.476 19 E N 0.558 120.783 120.200 0.042 0.000 2.072 19 E HA -0.098 4.253 4.350 0.002 0.000 0.191 19 E C 2.084 178.697 176.600 0.022 0.000 0.985 19 E CA 0.919 57.338 56.400 0.031 0.000 0.801 19 E CB -0.006 29.715 29.700 0.034 0.000 0.750 19 E HN 0.165 nan 8.360 nan 0.000 0.452 20 A N 0.931 123.769 122.820 0.030 0.000 1.902 20 A HA -0.198 4.123 4.320 0.002 0.000 0.217 20 A C 2.135 179.724 177.584 0.007 0.000 1.181 20 A CA 1.416 53.459 52.037 0.011 0.000 0.623 20 A CB -0.414 18.599 19.000 0.022 0.000 0.818 20 A HN 0.151 nan 8.150 nan 0.000 0.443 21 M N -0.494 119.127 119.600 0.035 0.000 2.200 21 M HA -0.113 4.368 4.480 0.002 0.000 0.265 21 M C 1.705 178.026 176.300 0.035 0.000 1.066 21 M CA 1.150 56.478 55.300 0.047 0.000 1.127 21 M CB -0.416 32.223 32.600 0.066 0.000 1.379 21 M HN 0.390 nan 8.290 nan 0.000 0.420 22 N N 0.890 119.607 118.700 0.028 0.000 2.171 22 N HA -0.041 4.700 4.740 0.002 0.000 0.184 22 N C 1.758 177.268 175.510 0.000 0.000 1.021 22 N CA 1.596 54.661 53.050 0.025 0.000 0.854 22 N CB -0.523 37.979 38.487 0.024 0.000 0.994 22 N HN 0.293 nan 8.380 nan 0.000 0.426 23 A N 0.965 123.774 122.820 -0.019 0.000 1.883 23 A HA -0.103 4.218 4.320 0.002 0.000 0.217 23 A C 2.510 180.030 177.584 -0.107 0.000 1.186 23 A CA 1.542 53.550 52.037 -0.049 0.000 0.624 23 A CB -0.925 18.044 19.000 -0.053 0.000 0.822 23 A HN 0.102 nan 8.150 nan 0.000 0.444 24 V N 0.135 119.965 119.914 -0.141 0.000 2.343 24 V HA -0.269 3.852 4.120 0.002 0.000 0.247 24 V C 2.562 178.455 176.094 -0.335 0.000 1.051 24 V CA 2.354 64.466 62.300 -0.313 0.000 1.036 24 V CB -0.709 30.965 31.823 -0.247 0.000 0.654 24 V HN 0.825 nan 8.190 nan 0.000 0.451 25 E N 0.251 120.413 120.200 -0.062 0.000 2.077 25 E HA -0.306 4.045 4.350 0.002 0.000 0.193 25 E C 2.143 178.774 176.600 0.052 0.000 0.989 25 E CA 1.669 58.122 56.400 0.089 0.000 0.800 25 E CB -0.070 29.714 29.700 0.139 0.000 0.746 25 E HN 0.625 nan 8.360 nan 0.000 0.452 26 E N 0.347 120.549 120.200 0.002 0.000 2.152 26 E HA -0.088 4.263 4.350 0.002 0.000 0.192 26 E C 1.709 178.305 176.600 -0.007 0.000 0.983 26 E CA 1.276 57.684 56.400 0.013 0.000 0.818 26 E CB -0.264 29.442 29.700 0.009 0.000 0.758 26 E HN 0.363 nan 8.360 nan 0.000 0.467 27 A N -0.113 122.649 122.820 -0.098 0.000 1.902 27 A HA -0.127 4.194 4.320 0.002 0.000 0.217 27 A C 1.937 179.518 177.584 -0.006 0.000 1.181 27 A CA 1.434 53.399 52.037 -0.121 0.000 0.623 27 A CB -0.891 17.946 19.000 -0.272 0.000 0.818 27 A HN 0.342 nan 8.150 nan 0.000 0.443 28 F N -0.298 119.679 119.950 0.046 0.000 2.134 28 F HA -0.060 4.467 4.527 0.002 0.000 0.299 28 F C 2.424 178.263 175.800 0.064 0.000 1.097 28 F CA 1.325 59.369 58.000 0.074 0.000 1.264 28 F CB -0.647 38.364 39.000 0.019 0.000 1.001 28 F HN 0.182 nan 8.300 nan 0.000 0.479 29 R N 0.075 120.699 120.500 0.208 0.000 2.070 29 R HA -0.161 4.180 4.340 0.002 0.000 0.233 29 R C 2.194 178.553 176.300 0.097 0.000 1.137 29 R CA 1.188 57.350 56.100 0.104 0.000 0.945 29 R CB -0.615 29.723 30.300 0.063 0.000 0.845 29 R HN 0.156 nan 8.270 nan 0.000 0.430 30 L N 0.221 121.504 121.223 0.100 0.000 2.013 30 L HA -0.230 4.111 4.340 0.002 0.000 0.212 30 L C 2.210 179.167 176.870 0.145 0.000 1.073 30 L CA 1.720 56.613 54.840 0.088 0.000 0.753 30 L CB -1.204 40.892 42.059 0.062 0.000 0.890 30 L HN 0.271 nan 8.230 nan 0.000 0.432 31 Y N 0.007 120.329 120.300 0.037 0.000 2.293 31 Y HA -0.113 4.438 4.550 0.002 0.000 0.291 31 Y C 2.301 178.225 175.900 0.041 0.000 1.137 31 Y CA 1.108 59.234 58.100 0.044 0.000 1.202 31 Y CB -0.372 38.135 38.460 0.078 0.000 0.990 31 Y HN 0.149 nan 8.280 nan 0.000 0.537 32 A N -0.585 122.256 122.820 0.034 0.000 2.015 32 A HA -0.076 4.246 4.320 0.002 0.000 0.219 32 A C 1.683 179.212 177.584 -0.091 0.000 1.163 32 A CA 1.316 53.293 52.037 -0.100 0.000 0.646 32 A CB -0.714 18.265 19.000 -0.035 0.000 0.806 32 A HN 0.371 nan 8.150 nan 0.000 0.448 33 L N -0.895 120.310 121.223 -0.030 0.000 2.611 33 L HA 0.271 4.613 4.340 0.002 0.000 0.229 33 L C 1.637 178.492 176.870 -0.025 0.000 1.137 33 L CA 0.800 55.626 54.840 -0.024 0.000 0.901 33 L CB -0.772 41.289 42.059 0.002 0.000 1.098 33 L HN 0.605 nan 8.230 nan 0.000 0.456 34 G N -0.219 108.555 108.800 -0.043 0.000 2.153 34 G HA2 -0.353 3.608 3.960 0.002 0.000 0.252 34 G HA3 -0.353 3.608 3.960 0.002 0.000 0.252 34 G C 0.925 175.845 174.900 0.033 0.000 0.994 34 G CA 0.412 45.502 45.100 -0.017 0.000 0.698 34 G HN 0.273 nan 8.290 nan 0.000 0.521 35 K N 0.287 120.716 120.400 0.049 0.000 2.684 35 K HA 0.711 5.032 4.320 0.002 0.000 0.215 35 K C 0.606 177.221 176.600 0.025 0.000 1.073 35 K CA 0.749 57.053 56.287 0.029 0.000 1.197 35 K CB 0.487 32.998 32.500 0.018 0.000 0.955 35 K HN 1.125 nan 8.250 nan 0.000 0.473 36 A N -0.036 122.842 122.820 0.096 0.000 2.594 36 A HA 0.673 4.994 4.320 0.002 0.000 0.296 36 A C -1.593 176.091 177.584 0.168 0.000 1.061 36 A CA -0.855 51.226 52.037 0.075 0.000 0.689 36 A CB 1.193 20.257 19.000 0.108 0.000 1.280 36 A HN 0.066 nan 8.150 nan 0.000 0.406 37 Q N 0.274 120.130 119.800 0.093 0.000 2.342 37 Q HA 0.799 5.140 4.340 0.002 0.000 0.267 37 Q C -0.703 175.328 176.000 0.052 0.000 1.038 37 Q CA -0.050 55.838 55.803 0.141 0.000 0.832 37 Q CB 2.165 31.004 28.738 0.168 0.000 1.323 37 Q HN 0.745 nan 8.270 nan 0.000 0.448 38 M N 3.255 122.886 119.600 0.051 0.000 2.215 38 M HA 0.457 4.938 4.480 0.002 0.000 0.251 38 M C -2.758 173.566 176.300 0.039 0.000 0.987 38 M CA -1.418 53.859 55.300 -0.038 0.000 1.025 38 M CB 1.654 34.087 32.600 -0.279 0.000 2.064 38 M HN 0.481 nan 8.290 nan 0.000 0.473 39 P HA 0.641 nan 4.420 nan 0.000 0.280 39 P C -2.865 174.467 177.300 0.052 0.000 1.272 39 P CA -1.116 62.018 63.100 0.056 0.000 0.819 39 P CB -0.349 31.377 31.700 0.043 0.000 1.122 40 P HA 0.098 nan 4.420 nan 0.000 0.270 40 P C -0.105 177.237 177.300 0.071 0.000 1.227 40 P CA 0.168 63.322 63.100 0.091 0.000 0.788 40 P CB 0.316 32.080 31.700 0.107 0.000 0.926 41 K N 0.092 120.540 120.400 0.080 0.000 2.219 41 K HA 0.357 4.678 4.320 0.002 0.000 0.258 41 K C -0.677 175.921 176.600 -0.003 0.000 1.008 41 K CA -0.428 55.842 56.287 -0.029 0.000 0.928 41 K CB 0.413 32.828 32.500 -0.140 0.000 0.983 41 K HN 0.122 nan 8.250 nan 0.000 0.484 42 V N 2.988 122.837 119.914 -0.108 0.000 2.531 42 V HA 0.294 4.415 4.120 0.002 0.000 0.301 42 V C -1.137 174.901 176.094 -0.093 0.000 1.034 42 V CA -0.914 61.399 62.300 0.021 0.000 0.865 42 V CB 0.721 32.582 31.823 0.064 0.000 0.995 42 V HN 0.579 nan 8.190 nan 0.000 0.424 43 Y N 4.266 124.597 120.300 0.051 0.000 2.457 43 Y HA 0.756 5.307 4.550 0.002 0.000 0.333 43 Y C -0.296 175.577 175.900 -0.044 0.000 1.119 43 Y CA -1.025 57.070 58.100 -0.008 0.000 1.143 43 Y CB 1.869 40.298 38.460 -0.051 0.000 1.230 43 Y HN 0.417 nan 8.280 nan 0.000 0.469 44 L N 2.986 124.210 121.223 0.003 0.000 2.406 44 L HA 0.382 4.723 4.340 0.002 0.000 0.270 44 L C -1.078 175.416 176.870 -0.627 0.000 0.982 44 L CA -0.810 53.889 54.840 -0.235 0.000 0.843 44 L CB 1.193 43.171 42.059 -0.135 0.000 1.225 44 L HN 0.547 nan 8.230 nan 0.000 0.412 45 E N 4.205 124.099 120.200 -0.510 0.000 2.227 45 E HA 0.455 4.806 4.350 0.002 0.000 0.282 45 E C -0.974 175.270 176.600 -0.592 0.000 1.015 45 E CA 0.005 56.114 56.400 -0.485 0.000 0.823 45 E CB 1.265 30.838 29.700 -0.212 0.000 1.081 45 E HN 0.265 nan 8.360 nan 0.000 0.396 46 F N -0.132 119.807 119.950 -0.018 0.000 2.594 46 F HA 0.239 4.768 4.527 0.002 0.000 0.335 46 F C 1.975 177.751 175.800 -0.040 0.000 1.058 46 F CA -0.975 57.023 58.000 -0.004 0.000 0.981 46 F CB 0.969 39.994 39.000 0.042 0.000 1.289 46 F HN 0.421 nan 8.300 nan 0.000 0.490 47 E N 0.814 121.140 120.200 0.210 0.000 2.033 47 E HA -0.198 4.153 4.350 0.002 0.000 0.199 47 E C 0.695 177.325 176.600 0.051 0.000 1.011 47 E CA 1.793 58.249 56.400 0.094 0.000 0.815 47 E CB 0.042 29.792 29.700 0.084 0.000 0.755 47 E HN 0.503 nan 8.360 nan 0.000 0.451 48 K N -0.106 120.329 120.400 0.057 0.000 2.684 48 K HA 0.293 4.615 4.320 0.002 0.000 0.215 48 K C -0.065 176.374 176.600 -0.267 0.000 1.073 48 K CA 0.120 56.395 56.287 -0.021 0.000 1.197 48 K CB 1.298 33.833 32.500 0.057 0.000 0.955 48 K HN 0.276 nan 8.250 nan 0.000 0.473 49 G N 1.184 109.777 108.800 -0.345 0.000 2.350 49 G HA2 0.040 4.001 3.960 0.002 0.000 0.276 49 G HA3 0.040 4.001 3.960 0.002 0.000 0.276 49 G C -2.092 172.666 174.900 -0.237 0.000 1.313 49 G CA -0.511 44.196 45.100 -0.656 0.000 0.903 49 G HN 0.233 nan 8.290 nan 0.000 0.490 50 D N -1.508 118.843 120.400 -0.082 0.000 2.759 50 D HA 0.755 5.396 4.640 0.002 0.000 0.321 50 D C -1.166 175.271 176.300 0.227 0.000 1.267 50 D CA -0.610 53.444 54.000 0.090 0.000 0.933 50 D CB 1.260 42.030 40.800 -0.050 0.000 1.431 50 D HN 0.834 nan 8.370 nan 0.000 0.504 51 L N -0.890 120.320 121.223 -0.023 0.000 2.482 51 L HA 0.606 4.947 4.340 0.002 0.000 0.263 51 L C -0.867 175.751 176.870 -0.421 0.000 0.957 51 L CA -0.638 53.995 54.840 -0.345 0.000 0.836 51 L CB 2.185 43.890 42.059 -0.589 0.000 1.324 51 L HN 0.402 nan 8.230 nan 0.000 0.406 52 R N 2.151 122.366 120.500 -0.474 0.000 2.750 52 R HA 0.847 5.188 4.340 0.002 0.000 0.281 52 R C -1.065 175.261 176.300 0.043 0.000 0.972 52 R CA -0.913 55.006 56.100 -0.302 0.000 0.912 52 R CB 2.159 32.179 30.300 -0.466 0.000 1.187 52 R HN 0.573 nan 8.270 nan 0.000 0.464 53 A N 3.188 126.133 122.820 0.209 0.000 2.288 53 A HA 0.615 4.937 4.320 0.002 0.000 0.320 53 A C -0.434 177.188 177.584 0.064 0.000 1.217 53 A CA -0.671 51.549 52.037 0.305 0.000 0.840 53 A CB 0.584 19.716 19.000 0.219 0.000 1.179 53 A HN 0.707 nan 8.150 nan 0.000 0.504 54 M N 5.606 125.240 119.600 0.057 0.000 1.987 54 M HA 0.294 4.776 4.480 0.002 0.000 0.298 54 M C -2.744 173.558 176.300 0.003 0.000 0.892 54 M CA -1.347 53.954 55.300 0.001 0.000 0.885 54 M CB 2.284 34.873 32.600 -0.019 0.000 1.469 54 M HN 0.478 nan 8.290 nan 0.000 0.389 55 P HA 0.777 nan 4.420 nan 0.000 0.290 55 P C -1.440 175.857 177.300 -0.006 0.000 1.283 55 P CA -0.408 62.689 63.100 -0.005 0.000 0.869 55 P CB 2.339 34.032 31.700 -0.011 0.000 1.100 56 A N 1.405 124.230 122.820 0.008 0.000 2.606 56 A HA 0.567 4.888 4.320 0.002 0.000 0.293 56 A C -1.778 175.865 177.584 0.100 0.000 1.082 56 A CA -0.554 51.492 52.037 0.016 0.000 0.685 56 A CB 1.345 20.321 19.000 -0.041 0.000 1.284 56 A HN 0.800 nan 8.150 nan 0.000 0.408 57 H N 1.624 120.688 119.070 -0.009 0.000 2.823 57 H HA 0.710 5.267 4.556 0.002 0.000 0.332 57 H C -1.386 173.961 175.328 0.030 0.000 0.980 57 H CA -0.422 55.637 56.048 0.018 0.000 1.286 57 H CB 0.921 30.694 29.762 0.018 0.000 1.541 57 H HN 0.998 nan 8.280 nan 0.000 0.521 58 L N 1.994 123.151 121.223 -0.111 0.000 2.869 58 L HA 0.315 4.656 4.340 0.002 0.000 0.265 58 L C -0.373 176.485 176.870 -0.021 0.000 1.011 58 L CA -1.185 53.546 54.840 -0.182 0.000 0.913 58 L CB 1.652 43.662 42.059 -0.083 0.000 1.490 58 L HN 0.801 nan 8.230 nan 0.000 0.410 59 M N 0.965 120.557 119.600 -0.014 0.000 2.612 59 M HA -0.194 4.287 4.480 0.002 0.000 0.194 59 M C 1.008 177.417 176.300 0.182 0.000 0.530 59 M CA 1.328 56.680 55.300 0.087 0.000 0.548 59 M CB -2.107 30.560 32.600 0.111 0.000 2.013 59 M HN 1.459 nan 8.290 nan 0.000 0.711 60 G N -1.518 107.336 108.800 0.090 0.000 2.143 60 G HA2 -0.279 3.682 3.960 0.002 0.000 0.249 60 G HA3 -0.279 3.682 3.960 0.002 0.000 0.249 60 G C -0.414 174.435 174.900 -0.085 0.000 0.981 60 G CA 0.525 45.648 45.100 0.038 0.000 0.665 60 G HN 0.606 nan 8.290 nan 0.000 0.528 61 Y N -0.511 119.867 120.300 0.131 0.000 2.581 61 Y HA 0.743 5.294 4.550 0.002 0.000 0.345 61 Y C 0.299 176.310 175.900 0.184 0.000 1.036 61 Y CA -0.387 57.779 58.100 0.110 0.000 1.042 61 Y CB 2.118 40.604 38.460 0.044 0.000 1.289 61 Y HN 0.623 nan 8.280 nan 0.000 0.471 62 A N 0.542 123.506 122.820 0.241 0.000 2.454 62 A HA 0.977 5.298 4.320 0.002 0.000 0.302 62 A C -0.574 177.062 177.584 0.086 0.000 1.079 62 A CA -0.215 51.907 52.037 0.141 0.000 0.731 62 A CB 1.640 20.635 19.000 -0.008 0.000 1.299 62 A HN 1.124 nan 8.150 nan 0.000 0.413 63 G N -0.782 108.045 108.800 0.046 0.000 2.632 63 G HA2 0.593 4.554 3.960 0.002 0.000 0.292 63 G HA3 0.593 4.554 3.960 0.002 0.000 0.292 63 G C -2.135 172.763 174.900 -0.003 0.000 1.465 63 G CA -0.432 44.675 45.100 0.012 0.000 0.824 63 G HN 1.395 nan 8.290 nan 0.000 0.509 64 L N 0.434 121.649 121.223 -0.014 0.000 2.409 64 L HA 0.776 5.117 4.340 0.002 0.000 0.272 64 L C -0.287 176.600 176.870 0.028 0.000 0.980 64 L CA -0.838 53.998 54.840 -0.006 0.000 0.826 64 L CB 1.809 43.843 42.059 -0.042 0.000 1.268 64 L HN 0.532 nan 8.230 nan 0.000 0.407 65 K N 5.403 125.835 120.400 0.054 0.000 2.185 65 K HA 0.253 4.574 4.320 0.002 0.000 0.269 65 K C -1.673 175.047 176.600 0.200 0.000 0.987 65 K CA -0.634 55.706 56.287 0.088 0.000 0.865 65 K CB 1.054 33.577 32.500 0.038 0.000 1.090 65 K HN 0.765 nan 8.250 nan 0.000 0.450 66 W N 6.819 128.095 121.300 -0.040 0.000 2.362 66 W HA 0.451 5.112 4.660 0.003 0.000 0.316 66 W C -1.900 174.607 176.519 -0.019 0.000 1.024 66 W CA -0.847 56.478 57.345 -0.032 0.000 1.270 66 W CB 1.330 30.775 29.460 -0.025 0.000 1.273 66 W HN 0.319 nan 8.180 nan 0.000 0.424 67 V N 8.526 128.326 119.914 -0.190 0.000 2.709 67 V HA 0.429 4.550 4.120 0.002 0.000 0.308 67 V C -0.516 175.391 176.094 -0.312 0.000 1.062 67 V CA -0.654 61.510 62.300 -0.227 0.000 0.901 67 V CB 1.806 33.566 31.823 -0.105 0.000 1.003 67 V HN 0.731 nan 8.190 nan 0.000 0.425 68 N N 3.694 122.261 118.700 -0.221 0.000 2.563 68 N HA 0.563 5.304 4.740 0.002 0.000 0.288 68 N C -1.029 174.499 175.510 0.030 0.000 1.246 68 N CA -0.484 52.516 53.050 -0.085 0.000 0.946 68 N CB 2.142 40.601 38.487 -0.047 0.000 1.213 68 N HN 0.602 nan 8.380 nan 0.000 0.578 69 S N -0.627 115.175 115.700 0.169 0.000 2.446 69 S HA 0.213 4.684 4.470 0.002 0.000 0.230 69 S C -1.926 172.736 174.600 0.103 0.000 1.051 69 S CA -0.627 57.637 58.200 0.108 0.000 1.113 69 S CB -0.412 62.801 63.200 0.021 0.000 1.184 69 S HN 0.585 nan 8.310 nan 0.000 0.435 70 H N 4.342 123.408 119.070 -0.007 0.000 2.530 70 H HA 0.229 4.785 4.556 0.001 0.000 0.246 70 H C -2.117 173.208 175.328 -0.005 0.000 1.346 70 H CA -1.786 54.262 56.048 0.001 0.000 1.424 70 H CB 1.402 31.152 29.762 -0.019 0.000 1.445 70 H HN 0.382 nan 8.280 nan 0.000 0.511 71 P HA -0.213 nan 4.420 nan 0.000 0.221 71 P C 1.597 178.915 177.300 0.030 0.000 1.153 71 P CA 1.513 64.627 63.100 0.023 0.000 0.858 71 P CB 0.160 31.859 31.700 -0.002 0.000 0.783 72 G N -2.320 106.505 108.800 0.042 0.000 3.314 72 G HA2 -0.064 3.897 3.960 0.002 0.000 0.238 72 G HA3 -0.064 3.897 3.960 0.002 0.000 0.238 72 G C 1.226 176.148 174.900 0.037 0.000 1.184 72 G CA -0.074 45.046 45.100 0.034 0.000 0.806 72 G HN 0.178 nan 8.290 nan 0.000 0.536 73 N N 1.270 119.997 118.700 0.045 0.000 2.207 73 N HA 0.003 4.744 4.740 0.002 0.000 0.182 73 N C -0.013 175.502 175.510 0.010 0.000 1.020 73 N CA 0.503 53.569 53.050 0.027 0.000 0.858 73 N CB -0.320 38.186 38.487 0.032 0.000 0.991 73 N HN 0.205 nan 8.380 nan 0.000 0.427 74 P HA -0.095 nan 4.420 nan 0.000 0.214 74 P C -0.066 177.236 177.300 0.003 0.000 1.163 74 P CA 1.372 64.475 63.100 0.004 0.000 0.883 74 P CB -0.057 31.646 31.700 0.005 0.000 0.788 75 D N -0.331 120.073 120.400 0.005 0.000 2.396 75 D HA -0.021 4.620 4.640 0.002 0.000 0.255 75 D C 1.348 177.649 176.300 0.003 0.000 1.224 75 D CA 0.705 54.707 54.000 0.004 0.000 0.894 75 D CB -0.217 40.586 40.800 0.006 0.000 0.939 75 D HN 0.363 nan 8.370 nan 0.000 0.506 76 K N -1.083 119.318 120.400 0.000 0.000 2.558 76 K HA 0.200 4.521 4.320 0.002 0.000 0.215 76 K C 0.784 177.379 176.600 -0.008 0.000 1.298 76 K CA 0.378 56.663 56.287 -0.003 0.000 1.008 76 K CB 1.101 33.599 32.500 -0.003 0.000 1.073 76 K HN 0.038 nan 8.250 nan 0.000 0.606 77 G N 1.584 110.380 108.800 -0.007 0.000 2.131 77 G HA2 -0.123 3.838 3.960 0.002 0.000 0.201 77 G HA3 -0.123 3.838 3.960 0.002 0.000 0.201 77 G C -0.871 174.021 174.900 -0.013 0.000 1.000 77 G CA -0.127 44.967 45.100 -0.010 0.000 0.680 77 G HN 0.051 nan 8.290 nan 0.000 0.514 78 L N 0.392 121.607 121.223 -0.013 0.000 2.424 78 L HA 0.728 5.070 4.340 0.002 0.000 0.258 78 L C -2.160 174.705 176.870 -0.010 0.000 0.995 78 L CA -2.547 52.282 54.840 -0.017 0.000 0.821 78 L CB 2.112 44.153 42.059 -0.031 0.000 1.383 78 L HN -0.064 nan 8.230 nan 0.000 0.410 79 P HA 0.202 nan 4.420 nan 0.000 0.277 79 P C 0.108 177.409 177.300 0.001 0.000 1.240 79 P CA -0.175 62.923 63.100 -0.002 0.000 0.798 79 P CB 0.866 32.566 31.700 -0.001 0.000 0.979 80 T N 0.231 114.792 114.554 0.012 0.000 2.833 80 T HA 0.006 4.358 4.350 0.002 0.000 0.269 80 T C 0.873 175.590 174.700 0.028 0.000 1.054 80 T CA 1.112 63.230 62.100 0.029 0.000 1.135 80 T CB -0.112 68.773 68.868 0.027 0.000 0.869 80 T HN 0.238 nan 8.240 nan 0.000 0.466 81 V N 2.141 122.058 119.914 0.006 0.000 2.409 81 V HA 0.548 4.669 4.120 0.002 0.000 0.291 81 V C -0.488 175.594 176.094 -0.019 0.000 1.020 81 V CA -0.593 61.702 62.300 -0.008 0.000 0.848 81 V CB 1.418 33.231 31.823 -0.016 0.000 0.990 81 V HN 0.305 nan 8.190 nan 0.000 0.430 82 M N 3.863 123.443 119.600 -0.035 0.000 2.457 82 M HA 0.893 5.375 4.480 0.002 0.000 0.300 82 M C -0.538 175.737 176.300 -0.042 0.000 1.141 82 M CA -0.467 54.813 55.300 -0.032 0.000 0.901 82 M CB 2.630 35.205 32.600 -0.041 0.000 1.687 82 M HN 0.702 nan 8.290 nan 0.000 0.449 83 A N 2.873 125.684 122.820 -0.015 0.000 2.574 83 A HA 0.919 5.241 4.320 0.002 0.000 0.297 83 A C -1.838 175.768 177.584 0.037 0.000 1.062 83 A CA -0.668 51.367 52.037 -0.004 0.000 0.686 83 A CB 1.624 20.615 19.000 -0.015 0.000 1.285 83 A HN 0.830 nan 8.150 nan 0.000 0.403 84 L N 1.564 122.834 121.223 0.077 0.000 2.362 84 L HA 0.734 5.075 4.340 0.002 0.000 0.271 84 L C -0.547 176.378 176.870 0.092 0.000 1.002 84 L CA -0.762 54.132 54.840 0.090 0.000 0.818 84 L CB 2.185 44.313 42.059 0.115 0.000 1.298 84 L HN 0.841 nan 8.230 nan 0.000 0.420 85 M N 4.292 123.927 119.600 0.058 0.000 2.243 85 M HA 0.552 5.033 4.480 0.002 0.000 0.324 85 M C -1.491 174.819 176.300 0.016 0.000 1.031 85 M CA 0.017 55.339 55.300 0.037 0.000 0.949 85 M CB 1.369 33.982 32.600 0.022 0.000 1.615 85 M HN 0.366 nan 8.290 nan 0.000 0.430 86 I N 5.649 126.214 120.570 -0.008 0.000 2.339 86 I HA 0.385 4.556 4.170 0.002 0.000 0.290 86 I C -1.182 174.909 176.117 -0.043 0.000 0.994 86 I CA -0.904 60.370 61.300 -0.044 0.000 1.191 86 I CB 1.440 39.388 38.000 -0.087 0.000 1.343 86 I HN 0.646 nan 8.210 nan 0.000 0.458 87 L N 7.686 128.878 121.223 -0.052 0.000 2.317 87 L HA 0.541 4.882 4.340 0.002 0.000 0.281 87 L C -0.899 175.940 176.870 -0.051 0.000 1.024 87 L CA 0.123 54.934 54.840 -0.048 0.000 0.810 87 L CB 1.171 43.167 42.059 -0.105 0.000 1.240 87 L HN 0.537 nan 8.230 nan 0.000 0.427 88 N N 1.415 120.119 118.700 0.007 0.000 2.321 88 N HA 0.512 5.253 4.740 0.002 0.000 0.290 88 N C -1.462 174.052 175.510 0.006 0.000 1.212 88 N CA -0.706 52.341 53.050 -0.006 0.000 0.767 88 N CB 1.856 40.319 38.487 -0.040 0.000 1.494 88 N HN 0.508 nan 8.380 nan 0.000 0.479 89 S N 0.408 116.108 115.700 -0.000 0.000 2.499 89 S HA 0.352 4.823 4.470 0.002 0.000 0.275 89 S C -1.888 172.674 174.600 -0.064 0.000 1.257 89 S CA -1.212 56.952 58.200 -0.059 0.000 1.050 89 S CB 0.658 63.861 63.200 0.005 0.000 0.937 89 S HN 0.340 nan 8.310 nan 0.000 0.490 90 P HA 0.114 nan 4.420 nan 0.000 0.236 90 P C 0.827 178.071 177.300 -0.094 0.000 1.177 90 P CA 0.367 63.386 63.100 -0.134 0.000 0.773 90 P CB 0.268 31.872 31.700 -0.159 0.000 0.878 91 E N -0.672 119.490 120.200 -0.063 0.000 2.051 91 E HA -0.078 4.274 4.350 0.002 0.000 0.189 91 E C 1.863 178.445 176.600 -0.030 0.000 0.979 91 E CA 1.766 58.141 56.400 -0.042 0.000 0.803 91 E CB -0.796 28.881 29.700 -0.038 0.000 0.761 91 E HN 0.250 nan 8.360 nan 0.000 0.451 92 T N -4.906 109.642 114.554 -0.011 0.000 2.971 92 T HA 0.325 4.676 4.350 0.002 0.000 0.252 92 T C 1.544 176.258 174.700 0.023 0.000 1.022 92 T CA 0.617 62.724 62.100 0.012 0.000 0.980 92 T CB 0.701 69.591 68.868 0.037 0.000 1.044 92 T HN 0.237 nan 8.240 nan 0.000 0.501 93 G N 1.165 109.971 108.800 0.011 0.000 2.179 93 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 93 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 93 G C -0.085 174.826 174.900 0.018 0.000 0.977 93 G CA 0.018 45.108 45.100 -0.018 0.000 0.641 93 G HN 0.667 nan 8.290 nan 0.000 0.533 94 F N 3.768 123.689 119.950 -0.048 0.000 2.572 94 F HA 0.454 4.983 4.527 0.002 0.000 0.370 94 F C -1.394 174.422 175.800 0.028 0.000 1.103 94 F CA -1.301 56.701 58.000 0.003 0.000 1.286 94 F CB 0.822 39.841 39.000 0.032 0.000 1.105 94 F HN 0.001 nan 8.300 nan 0.000 0.583 95 P HA 0.107 nan 4.420 nan 0.000 0.274 95 P C 0.426 177.594 177.300 -0.220 0.000 1.470 95 P CA 0.136 63.036 63.100 -0.333 0.000 1.001 95 P CB 0.604 32.111 31.700 -0.323 0.000 1.332 96 L N 2.132 123.364 121.223 0.014 0.000 2.093 96 L HA 0.039 4.380 4.340 0.002 0.000 0.208 96 L C 1.264 178.179 176.870 0.076 0.000 1.085 96 L CA 1.377 56.285 54.840 0.114 0.000 0.755 96 L CB -0.336 41.598 42.059 -0.208 0.000 0.904 96 L HN 0.373 nan 8.230 nan 0.000 0.435 97 A N -1.218 121.586 122.820 -0.026 0.000 2.604 97 A HA 0.654 4.975 4.320 0.002 0.000 0.295 97 A C -1.401 176.204 177.584 0.035 0.000 1.067 97 A CA -0.432 51.646 52.037 0.068 0.000 0.683 97 A CB 1.617 20.695 19.000 0.129 0.000 1.281 97 A HN -0.229 nan 8.150 nan 0.000 0.407 98 V N 2.890 122.850 119.914 0.077 0.000 2.376 98 V HA 0.676 4.797 4.120 0.002 0.000 0.287 98 V C -0.106 176.034 176.094 0.076 0.000 1.015 98 V CA -0.076 62.258 62.300 0.056 0.000 0.834 98 V CB 0.863 32.730 31.823 0.073 0.000 1.001 98 V HN 1.026 nan 8.190 nan 0.000 0.428 99 M N 1.642 121.281 119.600 0.064 0.000 2.593 99 M HA 0.743 5.224 4.480 0.002 0.000 0.290 99 M C -0.848 175.490 176.300 0.064 0.000 1.244 99 M CA -0.817 54.526 55.300 0.072 0.000 0.857 99 M CB 1.955 34.604 32.600 0.082 0.000 1.738 99 M HN 0.446 nan 8.290 nan 0.000 0.461 100 D N 1.009 121.449 120.400 0.066 0.000 2.455 100 D HA 0.422 5.063 4.640 0.002 0.000 0.241 100 D C 0.196 176.537 176.300 0.069 0.000 1.138 100 D CA 0.515 54.554 54.000 0.065 0.000 0.877 100 D CB 1.281 42.122 40.800 0.068 0.000 1.187 100 D HN 0.779 nan 8.370 nan 0.000 0.451 101 A N 2.645 125.496 122.820 0.052 0.000 2.585 101 A HA 0.156 4.477 4.320 0.002 0.000 0.266 101 A C 1.627 179.217 177.584 0.010 0.000 1.178 101 A CA -0.150 51.905 52.037 0.030 0.000 0.966 101 A CB 0.067 19.076 19.000 0.016 0.000 1.170 101 A HN 0.599 nan 8.150 nan 0.000 0.558 102 T N -1.053 113.523 114.554 0.036 0.000 2.668 102 T HA -0.163 4.188 4.350 0.002 0.000 0.262 102 T C 1.742 176.456 174.700 0.023 0.000 1.045 102 T CA 1.896 64.008 62.100 0.021 0.000 1.152 102 T CB -0.503 68.391 68.868 0.043 0.000 0.864 102 T HN 0.559 nan 8.240 nan 0.000 0.419 103 Y N 2.443 122.723 120.300 -0.033 0.000 2.145 103 Y HA -0.245 4.306 4.550 0.002 0.000 0.286 103 Y C 2.809 178.653 175.900 -0.094 0.000 1.145 103 Y CA 1.917 59.999 58.100 -0.031 0.000 1.148 103 Y CB -0.581 37.904 38.460 0.041 0.000 0.981 103 Y HN 0.337 nan 8.280 nan 0.000 0.507 104 T N -3.355 111.095 114.554 -0.172 0.000 2.867 104 T HA -0.166 4.186 4.350 0.002 0.000 0.268 104 T C 1.733 176.265 174.700 -0.280 0.000 1.057 104 T CA 1.632 63.574 62.100 -0.264 0.000 1.136 104 T CB -1.027 67.797 68.868 -0.073 0.000 0.874 104 T HN 0.333 nan 8.240 nan 0.000 0.466 105 T N 2.057 116.481 114.554 -0.217 0.000 2.684 105 T HA -0.105 4.246 4.350 0.002 0.000 0.267 105 T C 2.403 176.920 174.700 -0.306 0.000 1.036 105 T CA 1.665 63.649 62.100 -0.193 0.000 1.148 105 T CB -0.633 68.154 68.868 -0.135 0.000 0.863 105 T HN 0.457 nan 8.240 nan 0.000 0.436 106 S N 0.966 116.367 115.700 -0.498 0.000 2.356 106 S HA -0.024 4.447 4.470 0.002 0.000 0.223 106 S C 1.941 175.972 174.600 -0.949 0.000 1.032 106 S CA 0.730 58.425 58.200 -0.842 0.000 1.005 106 S CB -0.479 61.883 63.200 -1.397 0.000 0.867 106 S HN 0.263 nan 8.310 nan 0.000 0.449 107 L N 2.700 123.391 121.223 -0.886 0.000 2.012 107 L HA -0.098 4.243 4.340 0.002 0.000 0.210 107 L C 2.467 179.247 176.870 -0.150 0.000 1.073 107 L CA 1.712 56.310 54.840 -0.404 0.000 0.748 107 L CB -0.511 41.296 42.059 -0.420 0.000 0.891 107 L HN 0.193 nan 8.230 nan 0.000 0.431 108 R N -1.207 119.190 120.500 -0.171 0.000 2.237 108 R HA -0.075 4.266 4.340 0.002 0.000 0.219 108 R C 1.566 177.861 176.300 -0.008 0.000 1.080 108 R CA 1.849 57.901 56.100 -0.079 0.000 0.995 108 R CB -1.207 29.032 30.300 -0.101 0.000 0.875 108 R HN 0.386 nan 8.270 nan 0.000 0.462 109 T N 0.067 114.604 114.554 -0.028 0.000 2.894 109 T HA 0.067 4.418 4.350 0.002 0.000 0.258 109 T C 1.800 176.591 174.700 0.152 0.000 1.043 109 T CA 1.288 63.430 62.100 0.070 0.000 1.141 109 T CB -0.371 68.505 68.868 0.013 0.000 0.873 109 T HN 0.514 nan 8.240 nan 0.000 0.449 110 G N 1.460 110.343 108.800 0.139 0.000 2.421 110 G HA2 -0.067 3.894 3.960 0.002 0.000 0.216 110 G HA3 -0.067 3.894 3.960 0.002 0.000 0.216 110 G C 1.868 176.901 174.900 0.222 0.000 1.171 110 G CA 0.952 46.203 45.100 0.251 0.000 0.775 110 G HN 0.544 nan 8.290 nan 0.000 0.543 111 A N 1.380 124.301 122.820 0.168 0.000 1.884 111 A HA 0.066 4.387 4.320 0.002 0.000 0.219 111 A C 2.862 180.550 177.584 0.173 0.000 1.197 111 A CA 2.861 54.984 52.037 0.142 0.000 0.637 111 A CB -1.063 17.984 19.000 0.078 0.000 0.827 111 A HN 0.959 nan 8.150 nan 0.000 0.450 112 A N -0.692 122.257 122.820 0.215 0.000 1.865 112 A HA 0.059 4.380 4.320 0.002 0.000 0.217 112 A C 2.531 180.240 177.584 0.209 0.000 1.191 112 A CA 2.249 54.484 52.037 0.331 0.000 0.623 112 A CB -1.618 17.698 19.000 0.527 0.000 0.826 112 A HN 0.926 nan 8.150 nan 0.000 0.444 113 G N -0.735 108.244 108.800 0.298 0.000 2.469 113 G HA2 -0.062 3.899 3.960 0.002 0.000 0.219 113 G HA3 -0.062 3.899 3.960 0.002 0.000 0.219 113 G C 1.543 176.575 174.900 0.220 0.000 1.150 113 G CA 1.402 46.684 45.100 0.303 0.000 0.763 113 G HN 0.799 nan 8.290 nan 0.000 0.561 114 G N 0.739 109.668 108.800 0.215 0.000 2.422 114 G HA2 -0.116 3.845 3.960 0.002 0.000 0.218 114 G HA3 -0.116 3.845 3.960 0.002 0.000 0.218 114 G C 1.763 176.751 174.900 0.147 0.000 1.146 114 G CA 0.836 46.057 45.100 0.202 0.000 0.769 114 G HN 0.464 nan 8.290 nan 0.000 0.547 115 I N 1.117 121.761 120.570 0.123 0.000 2.333 115 I HA -0.005 4.166 4.170 0.002 0.000 0.246 115 I C 3.216 179.391 176.117 0.097 0.000 1.106 115 I CA 0.767 62.156 61.300 0.149 0.000 1.411 115 I CB -0.122 38.002 38.000 0.207 0.000 1.082 115 I HN 0.206 nan 8.210 nan 0.000 0.420 116 A N 0.915 123.636 122.820 -0.165 0.000 1.883 116 A HA -0.208 4.113 4.320 0.002 0.000 0.217 116 A C 2.540 180.020 177.584 -0.173 0.000 1.186 116 A CA 2.051 53.851 52.037 -0.395 0.000 0.624 116 A CB -0.996 17.343 19.000 -1.101 0.000 0.822 116 A HN 0.410 nan 8.150 nan 0.000 0.444 117 A N -0.352 122.427 122.820 -0.067 0.000 1.933 117 A HA -0.177 4.144 4.320 0.002 0.000 0.218 117 A C 2.121 179.785 177.584 0.133 0.000 1.175 117 A CA 2.013 53.992 52.037 -0.097 0.000 0.628 117 A CB -0.474 18.719 19.000 0.321 0.000 0.814 117 A HN 0.582 nan 8.150 nan 0.000 0.444 118 K N -1.889 118.558 120.400 0.080 0.000 2.209 118 K HA -0.170 4.151 4.320 0.002 0.000 0.204 118 K C 1.290 177.760 176.600 -0.215 0.000 1.048 118 K CA 1.677 57.871 56.287 -0.154 0.000 0.940 118 K CB -0.238 32.122 32.500 -0.232 0.000 0.729 118 K HN 0.605 nan 8.250 nan 0.000 0.451 119 Y N -1.065 119.188 120.300 -0.079 0.000 2.497 119 Y HA 0.070 4.621 4.550 0.002 0.000 0.265 119 Y C 1.258 177.122 175.900 -0.062 0.000 1.111 119 Y CA -0.109 57.953 58.100 -0.064 0.000 1.288 119 Y CB 0.715 39.132 38.460 -0.072 0.000 1.082 119 Y HN 0.009 nan 8.280 nan 0.000 0.536 120 L N -1.472 119.745 121.223 -0.010 0.000 2.685 120 L HA 0.420 4.761 4.340 0.002 0.000 0.235 120 L C 1.090 177.902 176.870 -0.097 0.000 1.070 120 L CA -0.094 54.707 54.840 -0.065 0.000 0.888 120 L CB -0.705 41.300 42.059 -0.091 0.000 1.203 120 L HN -0.048 nan 8.230 nan 0.000 0.499 121 A N -0.050 122.674 122.820 -0.159 0.000 2.272 121 A HA 0.443 4.764 4.320 0.002 0.000 0.275 121 A C 0.332 177.944 177.584 0.047 0.000 1.096 121 A CA -0.410 51.599 52.037 -0.046 0.000 0.822 121 A CB 0.214 19.118 19.000 -0.160 0.000 1.088 121 A HN 0.187 nan 8.150 nan 0.000 0.495 122 R N 0.004 120.494 120.500 -0.015 0.000 2.538 122 R HA 0.003 4.345 4.340 0.002 0.000 0.282 122 R C 1.026 177.397 176.300 0.117 0.000 1.009 122 R CA 0.402 56.511 56.100 0.016 0.000 1.063 122 R CB 0.394 30.670 30.300 -0.040 0.000 0.945 122 R HN 0.800 nan 8.270 nan 0.000 0.414 123 K N 2.729 123.218 120.400 0.149 0.000 2.442 123 K HA -0.156 4.165 4.320 0.002 0.000 0.199 123 K C 0.133 176.867 176.600 0.222 0.000 1.044 123 K CA 1.801 58.218 56.287 0.217 0.000 0.941 123 K CB 0.144 32.699 32.500 0.091 0.000 0.759 123 K HN 0.561 nan 8.250 nan 0.000 0.472 124 N N -0.425 118.350 118.700 0.124 0.000 2.236 124 N HA 0.055 4.796 4.740 0.002 0.000 0.196 124 N C -0.754 174.777 175.510 0.035 0.000 1.114 124 N CA -0.159 52.942 53.050 0.085 0.000 0.859 124 N CB 0.777 39.286 38.487 0.037 0.000 0.982 124 N HN -0.059 nan 8.380 nan 0.000 0.493 125 S N -0.079 115.577 115.700 -0.074 0.000 2.571 125 S HA 0.008 4.479 4.470 0.002 0.000 0.298 125 S C 1.031 175.560 174.600 -0.118 0.000 1.280 125 S CA 0.151 58.156 58.200 -0.325 0.000 1.052 125 S CB 0.892 63.557 63.200 -0.890 0.000 0.799 125 S HN 0.335 nan 8.310 nan 0.000 0.501 126 S N 1.065 116.696 115.700 -0.114 0.000 2.391 126 S HA 0.147 4.618 4.470 0.002 0.000 0.275 126 S C -0.364 174.374 174.600 0.231 0.000 1.032 126 S CA -0.252 58.058 58.200 0.184 0.000 1.421 126 S CB 0.380 63.654 63.200 0.124 0.000 1.176 126 S HN 0.425 nan 8.310 nan 0.000 0.615 127 V N 3.811 123.704 119.914 -0.035 0.000 2.347 127 V HA 0.593 4.715 4.120 0.002 0.000 0.280 127 V C -1.221 174.820 176.094 -0.089 0.000 1.021 127 V CA -0.309 62.021 62.300 0.049 0.000 0.847 127 V CB 0.745 32.558 31.823 -0.016 0.000 0.990 127 V HN 0.341 nan 8.190 nan 0.000 0.444 128 F N 2.542 122.524 119.950 0.052 0.000 2.495 128 F HA 0.806 5.334 4.527 0.002 0.000 0.327 128 F C 0.702 176.593 175.800 0.152 0.000 1.103 128 F CA -0.819 57.222 58.000 0.067 0.000 0.949 128 F CB 2.197 41.304 39.000 0.179 0.000 1.142 128 F HN 0.521 nan 8.300 nan 0.000 0.457 129 G N 2.098 111.003 108.800 0.175 0.000 2.513 129 G HA2 0.665 4.627 3.960 0.002 0.000 0.317 129 G HA3 0.665 4.627 3.960 0.002 0.000 0.317 129 G C -1.963 173.005 174.900 0.112 0.000 1.277 129 G CA -0.466 44.770 45.100 0.227 0.000 0.955 129 G HN 0.294 nan 8.290 nan 0.000 0.484 130 F N 1.037 121.113 119.950 0.210 0.000 2.482 130 F HA 0.511 5.039 4.527 0.002 0.000 0.331 130 F C -0.163 175.750 175.800 0.188 0.000 1.115 130 F CA -1.113 57.003 58.000 0.194 0.000 0.955 130 F CB 2.402 41.538 39.000 0.227 0.000 1.136 130 F HN 0.115 nan 8.300 nan 0.000 0.452 131 I N 3.081 123.821 120.570 0.283 0.000 2.479 131 I HA 0.557 4.728 4.170 0.002 0.000 0.279 131 I C 0.618 176.871 176.117 0.227 0.000 1.102 131 I CA 0.058 61.544 61.300 0.309 0.000 1.196 131 I CB 0.365 38.503 38.000 0.231 0.000 1.427 131 I HN 0.795 nan 8.210 nan 0.000 0.503 132 G N 1.459 110.358 108.800 0.165 0.000 4.460 132 G HA2 -0.122 3.839 3.960 0.002 0.000 0.182 132 G HA3 -0.122 3.839 3.960 0.002 0.000 0.182 132 G C 0.646 175.514 174.900 -0.054 0.000 1.512 132 G CA 0.272 45.404 45.100 0.054 0.000 0.856 132 G HN 0.274 nan 8.290 nan 0.000 0.289 133 C N 1.409 120.603 119.300 -0.177 0.000 4.378 133 C HA -0.076 4.386 4.460 0.002 0.000 0.279 133 C C 1.905 176.757 174.990 -0.229 0.000 1.481 133 C CA 0.723 59.464 59.018 -0.461 0.000 1.849 133 C CB -1.973 25.635 27.740 -0.220 0.000 1.542 133 C HN 1.445 nan 8.230 nan 0.000 0.743 134 G N -0.324 108.426 108.800 -0.083 0.000 2.508 134 G HA2 0.427 4.388 3.960 0.002 0.000 0.278 134 G HA3 0.427 4.388 3.960 0.002 0.000 0.278 134 G C 0.904 175.875 174.900 0.118 0.000 1.389 134 G CA 0.745 45.859 45.100 0.024 0.000 1.050 134 G HN 0.383 nan 8.290 nan 0.000 0.522 135 T N -0.299 114.317 114.554 0.102 0.000 2.624 135 T HA -0.242 4.109 4.350 0.002 0.000 0.268 135 T C 2.367 177.256 174.700 0.315 0.000 1.041 135 T CA 2.123 64.320 62.100 0.162 0.000 1.159 135 T CB -0.301 68.639 68.868 0.121 0.000 0.863 135 T HN 0.451 nan 8.240 nan 0.000 0.434 136 Q N 1.180 121.109 119.800 0.215 0.000 2.181 136 Q HA 0.014 4.355 4.340 0.002 0.000 0.205 136 Q C 2.228 178.386 176.000 0.264 0.000 0.980 136 Q CA 1.702 57.653 55.803 0.246 0.000 0.862 136 Q CB -0.793 28.024 28.738 0.133 0.000 0.905 136 Q HN 0.547 nan 8.270 nan 0.000 0.429 137 A N -0.699 122.195 122.820 0.124 0.000 1.908 137 A HA -0.207 4.114 4.320 0.002 0.000 0.218 137 A C 1.828 179.352 177.584 -0.100 0.000 1.181 137 A CA 1.616 53.642 52.037 -0.019 0.000 0.627 137 A CB -1.028 17.663 19.000 -0.515 0.000 0.818 137 A HN 0.545 nan 8.150 nan 0.000 0.445 138 Y N -1.465 118.717 120.300 -0.197 0.000 2.165 138 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 138 Y C 2.118 177.946 175.900 -0.120 0.000 1.155 138 Y CA 1.849 59.813 58.100 -0.227 0.000 1.164 138 Y CB -0.570 37.632 38.460 -0.429 0.000 0.978 138 Y HN 0.352 nan 8.280 nan 0.000 0.513 139 F N -0.603 119.460 119.950 0.188 0.000 2.234 139 F HA -0.168 4.360 4.527 0.001 0.000 0.296 139 F C 2.326 178.234 175.800 0.179 0.000 1.089 139 F CA 0.909 59.002 58.000 0.155 0.000 1.343 139 F CB -0.435 38.618 39.000 0.089 0.000 1.040 139 F HN -0.005 nan 8.300 nan 0.000 0.498 140 Q N 0.329 120.361 119.800 0.387 0.000 2.050 140 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 140 Q C 2.540 178.767 176.000 0.378 0.000 0.980 140 Q CA 1.114 57.140 55.803 0.371 0.000 0.840 140 Q CB -0.948 28.028 28.738 0.398 0.000 0.898 140 Q HN 0.430 nan 8.270 nan 0.000 0.424 141 L N 0.915 122.384 121.223 0.409 0.000 1.971 141 L HA -0.253 4.089 4.340 0.002 0.000 0.215 141 L C 2.227 179.207 176.870 0.182 0.000 1.072 141 L CA 1.857 56.886 54.840 0.315 0.000 0.758 141 L CB -0.277 41.849 42.059 0.112 0.000 0.889 141 L HN 0.198 nan 8.230 nan 0.000 0.433 142 E N -0.064 120.234 120.200 0.164 0.000 2.118 142 E HA -0.195 4.157 4.350 0.002 0.000 0.195 142 E C 1.995 178.674 176.600 0.131 0.000 0.992 142 E CA 1.628 58.105 56.400 0.127 0.000 0.804 142 E CB -0.165 29.590 29.700 0.092 0.000 0.741 142 E HN 0.589 nan 8.360 nan 0.000 0.458 143 A N -0.124 122.801 122.820 0.175 0.000 1.897 143 A HA -0.082 4.239 4.320 0.002 0.000 0.215 143 A C 1.911 179.591 177.584 0.161 0.000 1.181 143 A CA 0.804 52.942 52.037 0.168 0.000 0.620 143 A CB -0.409 18.713 19.000 0.202 0.000 0.821 143 A HN 0.246 nan 8.150 nan 0.000 0.443 144 L N 0.188 121.527 121.223 0.193 0.000 2.127 144 L HA -0.109 4.232 4.340 0.002 0.000 0.211 144 L C 2.464 179.401 176.870 0.112 0.000 1.089 144 L CA 1.553 56.520 54.840 0.212 0.000 0.757 144 L CB -1.294 40.869 42.059 0.173 0.000 0.899 144 L HN 0.419 nan 8.230 nan 0.000 0.434 145 R N -0.724 119.803 120.500 0.045 0.000 2.120 145 R HA -0.111 4.230 4.340 0.002 0.000 0.234 145 R C 1.972 178.292 176.300 0.035 0.000 1.123 145 R CA 0.674 56.782 56.100 0.013 0.000 0.975 145 R CB -0.100 30.206 30.300 0.009 0.000 0.866 145 R HN 0.314 nan 8.270 nan 0.000 0.446 146 R N 0.111 120.639 120.500 0.046 0.000 2.276 146 R HA 0.023 4.364 4.340 0.002 0.000 0.203 146 R C 1.863 178.155 176.300 -0.015 0.000 1.017 146 R CA 0.645 56.758 56.100 0.023 0.000 1.010 146 R CB -0.159 30.161 30.300 0.033 0.000 0.900 146 R HN 0.167 nan 8.270 nan 0.000 0.469 147 V N -0.704 119.202 119.914 -0.014 0.000 2.602 147 V HA 0.185 4.306 4.120 0.002 0.000 0.235 147 V C 0.749 176.689 176.094 -0.258 0.000 1.087 147 V CA 0.762 62.947 62.300 -0.192 0.000 1.117 147 V CB -0.315 31.346 31.823 -0.270 0.000 0.820 147 V HN -0.123 nan 8.190 nan 0.000 0.490 148 F N 0.698 120.707 119.950 0.097 0.000 2.450 148 F HA 0.584 5.112 4.527 0.002 0.000 0.328 148 F C -0.019 175.834 175.800 0.088 0.000 1.068 148 F CA -1.082 57.002 58.000 0.141 0.000 1.007 148 F CB 0.553 39.757 39.000 0.339 0.000 1.251 148 F HN -0.024 nan 8.300 nan 0.000 0.492 149 D N 1.860 122.449 120.400 0.315 0.000 2.380 149 D HA 0.320 4.961 4.640 0.002 0.000 0.230 149 D C -0.127 176.292 176.300 0.198 0.000 1.154 149 D CA -0.064 54.043 54.000 0.178 0.000 0.859 149 D CB 0.177 41.053 40.800 0.128 0.000 1.045 149 D HN 0.338 nan 8.370 nan 0.000 0.495 150 I N 2.196 122.833 120.570 0.111 0.000 3.211 150 I HA 0.406 4.577 4.170 0.002 0.000 0.297 150 I C 1.610 177.788 176.117 0.101 0.000 1.095 150 I CA -0.186 61.182 61.300 0.112 0.000 1.239 150 I CB 1.288 39.249 38.000 -0.065 0.000 1.455 150 I HN 0.596 nan 8.210 nan 0.000 0.630 151 G N 1.176 110.044 108.800 0.114 0.000 2.641 151 G HA2 0.104 4.065 3.960 0.002 0.000 0.211 151 G HA3 0.104 4.065 3.960 0.002 0.000 0.211 151 G C -0.158 174.778 174.900 0.059 0.000 1.338 151 G CA 0.026 45.170 45.100 0.074 0.000 0.572 151 G HN 0.593 nan 8.290 nan 0.000 1.023 152 E N -0.152 120.104 120.200 0.093 0.000 2.320 152 E HA 0.641 4.993 4.350 0.002 0.000 0.264 152 E C -1.782 174.896 176.600 0.130 0.000 0.923 152 E CA -0.604 55.841 56.400 0.075 0.000 0.796 152 E CB 2.923 32.662 29.700 0.064 0.000 1.262 152 E HN -0.014 nan 8.360 nan 0.000 0.428 153 V N 3.113 123.084 119.914 0.095 0.000 2.612 153 V HA 0.281 4.402 4.120 0.002 0.000 0.301 153 V C -0.964 175.210 176.094 0.134 0.000 1.059 153 V CA -0.907 61.489 62.300 0.160 0.000 0.886 153 V CB 1.892 33.734 31.823 0.032 0.000 1.007 153 V HN 0.563 nan 8.190 nan 0.000 0.426 154 K N 3.894 124.424 120.400 0.216 0.000 2.253 154 K HA 0.805 5.126 4.320 0.002 0.000 0.277 154 K C -0.318 176.446 176.600 0.272 0.000 1.053 154 K CA -0.262 56.130 56.287 0.174 0.000 0.892 154 K CB 2.214 34.790 32.500 0.126 0.000 1.102 154 K HN 0.727 nan 8.250 nan 0.000 0.469 155 A N 3.696 126.649 122.820 0.222 0.000 2.343 155 A HA 0.508 4.829 4.320 0.002 0.000 0.308 155 A C -1.647 176.105 177.584 0.279 0.000 1.092 155 A CA -0.691 51.533 52.037 0.313 0.000 0.751 155 A CB 0.727 19.906 19.000 0.299 0.000 1.203 155 A HN 0.756 nan 8.150 nan 0.000 0.452 156 Y N 1.405 121.804 120.300 0.166 0.000 2.576 156 Y HA 0.736 5.287 4.550 0.002 0.000 0.346 156 Y C -1.149 174.811 175.900 0.099 0.000 1.018 156 Y CA -0.878 57.283 58.100 0.101 0.000 1.050 156 Y CB 2.158 40.652 38.460 0.057 0.000 1.280 156 Y HN 0.762 nan 8.280 nan 0.000 0.474 157 D N 1.374 120.908 120.400 -1.445 0.000 2.722 157 D HA 0.197 4.838 4.640 0.002 0.000 0.231 157 D C -1.501 174.233 176.300 -0.944 0.000 1.218 157 D CA -0.538 52.827 54.000 -1.058 0.000 0.753 157 D CB 1.695 42.286 40.800 -0.347 0.000 1.471 157 D HN 0.390 nan 8.370 nan 0.000 0.455 158 V N 3.413 123.045 119.914 -0.470 0.000 3.070 158 V HA 0.293 4.414 4.120 0.002 0.000 0.359 158 V C 0.667 176.699 176.094 -0.104 0.000 1.438 158 V CA 0.748 62.954 62.300 -0.157 0.000 1.571 158 V CB -1.668 30.169 31.823 0.023 0.000 1.246 158 V HN 0.357 nan 8.190 nan 0.000 0.463 159 R N -0.524 119.889 120.500 -0.146 0.000 2.709 159 R HA 0.303 4.644 4.340 0.002 0.000 0.270 159 R C 0.184 176.429 176.300 -0.092 0.000 1.038 159 R CA -0.589 55.465 56.100 -0.078 0.000 0.872 159 R CB 1.965 32.230 30.300 -0.057 0.000 1.259 159 R HN 0.207 nan 8.270 nan 0.000 0.473 160 E N 0.840 121.014 120.200 -0.044 0.000 2.332 160 E HA -0.021 4.330 4.350 0.002 0.000 0.202 160 E C 0.846 177.444 176.600 -0.004 0.000 0.877 160 E CA 0.309 56.692 56.400 -0.030 0.000 0.979 160 E CB 0.507 30.202 29.700 -0.010 0.000 0.969 160 E HN 0.428 nan 8.360 nan 0.000 0.495 161 K N 0.753 121.156 120.400 0.004 0.000 2.147 161 K HA -0.012 4.309 4.320 0.002 0.000 0.205 161 K C 2.025 178.649 176.600 0.041 0.000 1.049 161 K CA 1.276 57.576 56.287 0.022 0.000 0.936 161 K CB -0.158 32.354 32.500 0.019 0.000 0.722 161 K HN -0.038 nan 8.250 nan 0.000 0.446 162 A N 1.956 124.794 122.820 0.030 0.000 1.898 162 A HA 0.027 4.348 4.320 0.002 0.000 0.216 162 A C 2.526 180.169 177.584 0.099 0.000 1.181 162 A CA 1.514 53.584 52.037 0.056 0.000 0.620 162 A CB -0.797 18.210 19.000 0.013 0.000 0.819 162 A HN 0.425 nan 8.150 nan 0.000 0.442 163 A N -0.369 122.487 122.820 0.060 0.000 1.972 163 A HA -0.144 4.177 4.320 0.002 0.000 0.219 163 A C 2.099 179.752 177.584 0.115 0.000 1.169 163 A CA 1.847 53.947 52.037 0.105 0.000 0.635 163 A CB -0.316 18.706 19.000 0.037 0.000 0.810 163 A HN 0.568 nan 8.150 nan 0.000 0.446 164 K N -0.477 119.972 120.400 0.082 0.000 2.044 164 K HA -0.015 4.306 4.320 0.002 0.000 0.204 164 K C 1.871 178.538 176.600 0.111 0.000 1.045 164 K CA 0.935 57.262 56.287 0.068 0.000 0.951 164 K CB -0.118 32.409 32.500 0.045 0.000 0.738 164 K HN 0.120 nan 8.250 nan 0.000 0.443 165 K N 0.515 120.997 120.400 0.138 0.000 2.173 165 K HA -0.184 4.138 4.320 0.002 0.000 0.207 165 K C 1.969 178.766 176.600 0.327 0.000 1.046 165 K CA 1.313 57.714 56.287 0.190 0.000 0.929 165 K CB -0.311 32.290 32.500 0.168 0.000 0.720 165 K HN 0.135 nan 8.250 nan 0.000 0.453 166 F N 0.858 120.855 119.950 0.078 0.000 2.188 166 F HA -0.032 4.496 4.527 0.001 0.000 0.289 166 F C 2.233 178.007 175.800 -0.043 0.000 1.082 166 F CA 0.258 58.218 58.000 -0.067 0.000 1.282 166 F CB -0.763 38.080 39.000 -0.260 0.000 1.060 166 F HN -0.294 nan 8.300 nan 0.000 0.493 167 V N 0.576 120.399 119.914 -0.152 0.000 2.282 167 V HA -0.340 3.781 4.120 0.002 0.000 0.249 167 V C 2.682 178.680 176.094 -0.161 0.000 1.057 167 V CA 2.679 64.818 62.300 -0.268 0.000 1.032 167 V CB -0.890 30.862 31.823 -0.118 0.000 0.645 167 V HN 0.609 nan 8.190 nan 0.000 0.447 168 S N -1.323 114.359 115.700 -0.032 0.000 2.406 168 S HA -0.250 4.221 4.470 0.002 0.000 0.228 168 S C 1.946 176.556 174.600 0.016 0.000 1.020 168 S CA 1.560 59.754 58.200 -0.009 0.000 0.965 168 S CB -0.832 62.383 63.200 0.026 0.000 0.798 168 S HN 0.712 nan 8.310 nan 0.000 0.488 169 Y N 1.050 121.334 120.300 -0.028 0.000 2.224 169 Y HA -0.158 4.393 4.550 0.002 0.000 0.289 169 Y C 2.693 178.543 175.900 -0.082 0.000 1.146 169 Y CA 1.306 59.424 58.100 0.029 0.000 1.182 169 Y CB -0.879 37.731 38.460 0.249 0.000 0.983 169 Y HN 0.423 nan 8.280 nan 0.000 0.524 170 C N 0.850 120.128 119.300 -0.038 0.000 2.446 170 C HA -0.113 4.348 4.460 0.002 0.000 0.277 170 C C 2.619 177.483 174.990 -0.209 0.000 1.275 170 C CA 1.555 60.432 59.018 -0.236 0.000 1.727 170 C CB -0.957 26.430 27.740 -0.589 0.000 2.010 170 C HN 0.673 nan 8.230 nan 0.000 0.486 171 E N 0.243 120.340 120.200 -0.172 0.000 2.028 171 E HA -0.206 4.145 4.350 0.002 0.000 0.191 171 E C 1.722 178.247 176.600 -0.125 0.000 0.988 171 E CA 1.327 57.651 56.400 -0.128 0.000 0.799 171 E CB -0.345 29.299 29.700 -0.094 0.000 0.755 171 E HN 0.543 nan 8.360 nan 0.000 0.447 172 D N 0.397 120.718 120.400 -0.132 0.000 2.218 172 D HA -0.207 4.434 4.640 0.002 0.000 0.194 172 D C 1.772 177.975 176.300 -0.161 0.000 1.007 172 D CA 1.294 55.210 54.000 -0.140 0.000 0.879 172 D CB -0.109 40.595 40.800 -0.160 0.000 0.918 172 D HN 0.301 nan 8.370 nan 0.000 0.449 173 R N -1.166 119.211 120.500 -0.206 0.000 2.334 173 R HA 0.323 4.665 4.340 0.002 0.000 0.216 173 R C 1.019 177.248 176.300 -0.118 0.000 0.905 173 R CA 0.689 56.685 56.100 -0.173 0.000 1.064 173 R CB 0.467 30.635 30.300 -0.221 0.000 1.046 173 R HN 0.062 nan 8.270 nan 0.000 0.508 174 G N 1.555 110.290 108.800 -0.108 0.000 2.186 174 G HA2 -0.075 3.886 3.960 0.002 0.000 0.130 174 G HA3 -0.075 3.886 3.960 0.002 0.000 0.130 174 G C -0.324 174.535 174.900 -0.068 0.000 1.031 174 G CA -0.527 44.527 45.100 -0.077 0.000 0.697 174 G HN 0.234 nan 8.290 nan 0.000 0.494 175 I N 1.363 121.883 120.570 -0.084 0.000 2.534 175 I HA 0.411 4.582 4.170 0.002 0.000 0.288 175 I C 0.668 176.740 176.117 -0.075 0.000 1.077 175 I CA -0.952 60.306 61.300 -0.069 0.000 1.051 175 I CB 2.162 40.111 38.000 -0.084 0.000 1.234 175 I HN 0.292 nan 8.210 nan 0.000 0.425 176 S N 4.616 120.289 115.700 -0.045 0.000 2.515 176 S HA 0.561 5.032 4.470 0.002 0.000 0.285 176 S C -0.078 174.489 174.600 -0.056 0.000 1.265 176 S CA -0.439 57.735 58.200 -0.044 0.000 1.079 176 S CB 0.627 63.816 63.200 -0.020 0.000 0.877 176 S HN 0.773 nan 8.310 nan 0.000 0.493 177 A N 3.553 126.321 122.820 -0.088 0.000 2.359 177 A HA 0.737 5.058 4.320 0.002 0.000 0.303 177 A C -0.019 177.511 177.584 -0.090 0.000 1.066 177 A CA -0.624 51.342 52.037 -0.118 0.000 0.730 177 A CB 1.483 20.329 19.000 -0.256 0.000 1.211 177 A HN 1.469 nan 8.150 nan 0.000 0.439 178 S N 1.207 116.879 115.700 -0.047 0.000 2.568 178 S HA 0.752 5.223 4.470 0.002 0.000 0.293 178 S C -0.392 174.213 174.600 0.009 0.000 1.089 178 S CA -0.693 57.495 58.200 -0.020 0.000 0.945 178 S CB 1.356 64.555 63.200 -0.003 0.000 1.077 178 S HN 0.858 nan 8.310 nan 0.000 0.485 179 V N 2.469 122.394 119.914 0.019 0.000 2.775 179 V HA 0.397 4.518 4.120 0.002 0.000 0.299 179 V C -0.075 176.058 176.094 0.065 0.000 1.062 179 V CA 0.097 62.430 62.300 0.055 0.000 1.063 179 V CB 0.704 32.553 31.823 0.045 0.000 0.994 179 V HN 0.942 nan 8.190 nan 0.000 0.483 180 Q N 3.840 123.704 119.800 0.106 0.000 2.536 180 Q HA 0.250 4.591 4.340 0.002 0.000 0.231 180 Q C -2.817 173.254 176.000 0.118 0.000 0.811 180 Q CA -1.547 54.302 55.803 0.077 0.000 0.966 180 Q CB 1.995 30.758 28.738 0.042 0.000 1.512 180 Q HN 0.451 nan 8.270 nan 0.000 0.456 181 P HA -0.228 nan 4.420 nan 0.000 0.271 181 P C 0.666 177.762 177.300 -0.339 0.000 1.197 181 P CA 0.954 64.115 63.100 0.101 0.000 0.777 181 P CB 0.626 32.335 31.700 0.014 0.000 0.827 182 A N 2.310 124.525 122.820 -1.009 0.000 1.879 182 A HA -0.391 3.930 4.320 0.002 0.000 0.234 182 A C 1.979 179.041 177.584 -0.871 0.000 1.742 182 A CA 2.793 54.221 52.037 -1.016 0.000 0.775 182 A CB -1.886 16.518 19.000 -0.993 0.000 0.849 182 A HN 0.704 nan 8.150 nan 0.000 0.487 183 E N -0.760 118.677 120.200 -1.273 0.000 2.108 183 E HA -0.269 4.082 4.350 0.002 0.000 0.203 183 E C 2.087 178.335 176.600 -0.587 0.000 1.022 183 E CA 1.807 57.432 56.400 -1.293 0.000 0.823 183 E CB -0.252 28.823 29.700 -1.042 0.000 0.744 183 E HN 0.845 nan 8.360 nan 0.000 0.456 184 E N 0.292 120.262 120.200 -0.383 0.000 2.028 184 E HA -0.132 4.220 4.350 0.002 0.000 0.190 184 E C 2.192 178.723 176.600 -0.115 0.000 0.984 184 E CA 0.820 57.105 56.400 -0.192 0.000 0.800 184 E CB -0.174 29.453 29.700 -0.122 0.000 0.758 184 E HN 0.233 nan 8.360 nan 0.000 0.448 185 A N 1.556 124.323 122.820 -0.088 0.000 1.902 185 A HA -0.188 4.133 4.320 0.002 0.000 0.217 185 A C 2.361 179.937 177.584 -0.013 0.000 1.181 185 A CA 1.631 53.675 52.037 0.012 0.000 0.623 185 A CB -0.673 18.389 19.000 0.103 0.000 0.818 185 A HN 0.131 nan 8.150 nan 0.000 0.443 186 S N -0.008 115.653 115.700 -0.066 0.000 2.441 186 S HA -0.156 4.315 4.470 0.002 0.000 0.242 186 S C 0.830 175.430 174.600 -0.001 0.000 1.018 186 S CA 1.257 59.455 58.200 -0.004 0.000 0.988 186 S CB -0.361 62.877 63.200 0.064 0.000 0.778 186 S HN 0.714 nan 8.310 nan 0.000 0.498 187 R N 0.592 121.075 120.500 -0.029 0.000 2.255 187 R HA 0.633 4.974 4.340 0.002 0.000 0.326 187 R C -0.391 175.884 176.300 -0.041 0.000 0.986 187 R CA -0.631 55.453 56.100 -0.027 0.000 0.847 187 R CB 0.547 30.831 30.300 -0.028 0.000 1.111 187 R HN 0.305 nan 8.270 nan 0.000 0.452 188 C N -1.035 118.224 119.300 -0.068 0.000 3.260 188 C HA 0.339 4.800 4.460 0.002 0.000 0.366 188 C C 0.489 175.377 174.990 -0.171 0.000 1.537 188 C CA -0.911 58.041 59.018 -0.111 0.000 1.160 188 C CB 1.042 28.713 27.740 -0.116 0.000 1.760 188 C HN 0.783 nan 8.230 nan 0.000 0.432 189 D N -0.079 120.147 120.400 -0.290 0.000 2.197 189 D HA 0.118 4.759 4.640 0.002 0.000 0.212 189 D C 0.031 176.094 176.300 -0.396 0.000 0.963 189 D CA 1.695 55.486 54.000 -0.348 0.000 0.864 189 D CB 0.532 41.038 40.800 -0.491 0.000 1.009 189 D HN 0.363 nan 8.370 nan 0.000 0.479 190 V N 2.122 121.685 119.914 -0.586 0.000 2.487 190 V HA 0.326 4.447 4.120 0.002 0.000 0.298 190 V C -0.322 175.601 176.094 -0.286 0.000 1.028 190 V CA -0.624 61.417 62.300 -0.433 0.000 0.860 190 V CB 2.806 34.270 31.823 -0.598 0.000 0.991 190 V HN 0.051 nan 8.190 nan 0.000 0.427 191 L N 5.584 126.678 121.223 -0.214 0.000 2.313 191 L HA 0.684 5.025 4.340 0.002 0.000 0.283 191 L C -1.079 175.666 176.870 -0.208 0.000 1.013 191 L CA -0.565 54.165 54.840 -0.184 0.000 0.816 191 L CB 1.949 43.936 42.059 -0.120 0.000 1.236 191 L HN 0.446 nan 8.230 nan 0.000 0.419 192 V N 3.178 122.913 119.914 -0.298 0.000 2.304 192 V HA 0.215 4.336 4.120 0.002 0.000 0.278 192 V C 0.302 176.339 176.094 -0.094 0.000 1.018 192 V CA -0.522 61.631 62.300 -0.244 0.000 0.814 192 V CB 1.548 33.052 31.823 -0.531 0.000 1.021 192 V HN 0.837 nan 8.190 nan 0.000 0.440 193 T N 0.611 115.150 114.554 -0.025 0.000 2.727 193 T HA 0.318 4.669 4.350 0.002 0.000 0.298 193 T C 0.607 175.336 174.700 0.049 0.000 0.942 193 T CA -0.042 62.075 62.100 0.028 0.000 0.997 193 T CB 0.829 69.707 68.868 0.016 0.000 0.917 193 T HN 0.719 nan 8.240 nan 0.000 0.487 194 T N -0.357 114.243 114.554 0.077 0.000 3.331 194 T HA 0.314 4.665 4.350 0.002 0.000 0.282 194 T C 0.494 175.230 174.700 0.060 0.000 1.010 194 T CA -0.458 61.686 62.100 0.073 0.000 0.928 194 T CB -0.094 68.832 68.868 0.097 0.000 1.154 194 T HN 0.776 nan 8.240 nan 0.000 0.516 195 T N 1.302 115.891 114.554 0.059 0.000 2.925 195 T HA 0.511 4.862 4.350 0.002 0.000 0.285 195 T C -2.270 172.449 174.700 0.033 0.000 1.021 195 T CA -2.140 59.991 62.100 0.052 0.000 1.042 195 T CB 1.903 70.817 68.868 0.077 0.000 1.037 195 T HN -0.069 nan 8.240 nan 0.000 0.481 196 P HA 0.169 nan 4.420 nan 0.000 0.256 196 P C 0.550 177.856 177.300 0.010 0.000 1.384 196 P CA -0.245 62.862 63.100 0.011 0.000 0.879 196 P CB -0.159 31.546 31.700 0.009 0.000 1.403 197 S N 1.434 117.146 115.700 0.021 0.000 2.572 197 S HA -0.040 4.431 4.470 0.002 0.000 0.262 197 S C 1.348 175.950 174.600 0.003 0.000 1.375 197 S CA 0.022 58.234 58.200 0.020 0.000 0.996 197 S CB 0.442 63.663 63.200 0.035 0.000 0.892 197 S HN 0.322 nan 8.310 nan 0.000 0.562 198 R N 0.598 121.098 120.500 0.001 0.000 2.487 198 R HA 0.372 4.713 4.340 0.002 0.000 0.272 198 R C -0.341 175.950 176.300 -0.015 0.000 0.928 198 R CA -0.298 55.796 56.100 -0.010 0.000 1.077 198 R CB 0.144 30.437 30.300 -0.011 0.000 1.265 198 R HN 0.433 nan 8.270 nan 0.000 0.537 199 K N 1.167 121.561 120.400 -0.011 0.000 2.502 199 K HA 0.454 4.775 4.320 0.002 0.000 0.257 199 K C -2.864 173.719 176.600 -0.027 0.000 0.938 199 K CA -2.327 53.947 56.287 -0.023 0.000 0.819 199 K CB 2.044 34.531 32.500 -0.022 0.000 1.333 199 K HN -0.232 nan 8.250 nan 0.000 0.434 200 P HA -0.153 nan 4.420 nan 0.000 0.266 200 P C -0.450 176.814 177.300 -0.060 0.000 1.162 200 P CA 0.267 63.324 63.100 -0.073 0.000 0.758 200 P CB 0.377 32.005 31.700 -0.120 0.000 0.774 201 V N 2.461 122.354 119.914 -0.035 0.000 3.337 201 V HA 0.113 4.234 4.120 0.002 0.000 0.307 201 V C 0.031 176.173 176.094 0.080 0.000 1.505 201 V CA 0.076 62.400 62.300 0.040 0.000 1.072 201 V CB 0.881 32.767 31.823 0.104 0.000 0.929 201 V HN 0.244 nan 8.190 nan 0.000 0.455 202 V N 1.197 121.068 119.914 -0.071 0.000 2.612 202 V HA 0.412 4.533 4.120 0.002 0.000 0.301 202 V C -0.534 175.327 176.094 -0.388 0.000 1.059 202 V CA -0.989 61.276 62.300 -0.058 0.000 0.886 202 V CB 2.319 34.177 31.823 0.058 0.000 1.007 202 V HN 0.282 nan 8.190 nan 0.000 0.426 203 K N 2.719 122.576 120.400 -0.905 0.000 2.156 203 K HA 0.638 4.959 4.320 0.002 0.000 0.271 203 K C 1.295 177.624 176.600 -0.452 0.000 0.995 203 K CA 0.036 55.800 56.287 -0.872 0.000 0.890 203 K CB 1.994 33.585 32.500 -1.514 0.000 1.073 203 K HN 0.751 nan 8.250 nan 0.000 0.454 204 A N 3.905 126.558 122.820 -0.279 0.000 1.909 204 A HA -0.341 3.980 4.320 0.002 0.000 0.221 204 A C 1.742 179.273 177.584 -0.088 0.000 1.223 204 A CA 2.259 54.210 52.037 -0.144 0.000 0.658 204 A CB -0.644 18.285 19.000 -0.118 0.000 0.831 204 A HN 0.955 nan 8.150 nan 0.000 0.462 205 E N -1.192 118.939 120.200 -0.115 0.000 2.045 205 E HA -0.294 4.057 4.350 0.002 0.000 0.212 205 E C 1.704 178.392 176.600 0.147 0.000 1.039 205 E CA 1.691 58.093 56.400 0.003 0.000 0.860 205 E CB -0.514 29.191 29.700 0.008 0.000 0.776 205 E HN 0.825 nan 8.360 nan 0.000 0.467 206 W N 0.889 122.164 121.300 -0.042 0.000 2.285 206 W HA -0.123 4.538 4.660 0.001 0.000 0.290 206 W C 0.438 176.928 176.519 -0.048 0.000 1.217 206 W CA 0.545 57.861 57.345 -0.048 0.000 1.207 206 W CB -1.209 28.215 29.460 -0.061 0.000 1.136 206 W HN -0.093 nan 8.180 nan 0.000 0.546 207 V N 1.209 121.225 119.914 0.170 0.000 2.383 207 V HA 0.126 4.247 4.120 0.002 0.000 0.275 207 V C 0.555 176.670 176.094 0.035 0.000 1.036 207 V CA -1.325 61.020 62.300 0.076 0.000 0.889 207 V CB 1.257 33.102 31.823 0.037 0.000 0.985 207 V HN -0.129 nan 8.190 nan 0.000 0.459 208 E N 2.960 123.170 120.200 0.016 0.000 2.391 208 E HA 0.217 4.568 4.350 0.002 0.000 0.255 208 E C 0.007 176.601 176.600 -0.011 0.000 1.187 208 E CA -0.431 55.969 56.400 0.000 0.000 0.941 208 E CB 0.852 30.546 29.700 -0.011 0.000 1.010 208 E HN 0.719 nan 8.360 nan 0.000 0.458 209 E N -0.669 119.524 120.200 -0.012 0.000 2.392 209 E HA 0.235 4.586 4.350 0.002 0.000 0.256 209 E C 0.491 177.077 176.600 -0.023 0.000 1.145 209 E CA 0.419 56.810 56.400 -0.016 0.000 0.929 209 E CB 0.512 30.205 29.700 -0.013 0.000 0.998 209 E HN 0.780 nan 8.360 nan 0.000 0.442 210 G N 1.300 110.088 108.800 -0.020 0.000 2.153 210 G HA2 -0.277 3.684 3.960 0.002 0.000 0.252 210 G HA3 -0.277 3.684 3.960 0.002 0.000 0.252 210 G C 0.151 175.030 174.900 -0.035 0.000 0.994 210 G CA 0.526 45.612 45.100 -0.023 0.000 0.698 210 G HN 0.428 nan 8.290 nan 0.000 0.521 211 T N 0.177 114.711 114.554 -0.034 0.000 2.806 211 T HA 0.500 4.851 4.350 0.002 0.000 0.290 211 T C -0.122 174.564 174.700 -0.023 0.000 0.966 211 T CA -0.033 62.035 62.100 -0.054 0.000 1.060 211 T CB 1.533 70.363 68.868 -0.064 0.000 0.927 211 T HN 0.517 nan 8.240 nan 0.000 0.485 212 H N 2.897 121.907 119.070 -0.100 0.000 2.467 212 H HA 0.602 5.159 4.556 0.002 0.000 0.326 212 H C -0.908 174.391 175.328 -0.048 0.000 1.094 212 H CA -0.924 55.092 56.048 -0.053 0.000 1.253 212 H CB 0.337 30.068 29.762 -0.052 0.000 1.439 212 H HN 0.503 nan 8.280 nan 0.000 0.479 213 I N 4.435 124.530 120.570 -0.791 0.000 2.433 213 I HA 0.215 4.386 4.170 0.002 0.000 0.292 213 I C -0.383 175.425 176.117 -0.515 0.000 1.001 213 I CA -1.001 59.981 61.300 -0.530 0.000 1.119 213 I CB 1.555 39.414 38.000 -0.234 0.000 1.289 213 I HN 0.596 nan 8.210 nan 0.000 0.438 214 N N 5.186 123.747 118.700 -0.232 0.000 2.500 214 N HA 0.345 5.086 4.740 0.002 0.000 0.236 214 N C -0.237 175.274 175.510 0.003 0.000 1.022 214 N CA -0.217 52.865 53.050 0.053 0.000 0.935 214 N CB 1.698 40.299 38.487 0.190 0.000 1.147 214 N HN 0.684 nan 8.380 nan 0.000 0.512 215 A N 3.833 126.629 122.820 -0.039 0.000 2.922 215 A HA 0.201 4.523 4.320 0.002 0.000 0.298 215 A C 1.179 178.715 177.584 -0.080 0.000 1.588 215 A CA -0.329 51.668 52.037 -0.067 0.000 1.288 215 A CB -0.520 18.425 19.000 -0.093 0.000 1.130 215 A HN 0.551 nan 8.150 nan 0.000 0.557 216 I N 1.329 121.889 120.570 -0.016 0.000 2.852 216 I HA -0.031 4.140 4.170 0.002 0.000 0.264 216 I C 2.334 178.449 176.117 -0.004 0.000 1.179 216 I CA 1.494 62.795 61.300 0.002 0.000 1.480 216 I CB -1.578 36.468 38.000 0.077 0.000 1.111 216 I HN 0.534 nan 8.210 nan 0.000 0.441 217 G N 1.322 110.123 108.800 0.002 0.000 2.433 217 G HA2 -0.127 3.835 3.960 0.002 0.000 0.216 217 G HA3 -0.127 3.835 3.960 0.002 0.000 0.216 217 G C 1.041 175.932 174.900 -0.015 0.000 1.186 217 G CA 0.542 45.644 45.100 0.002 0.000 0.779 217 G HN 0.472 nan 8.290 nan 0.000 0.543 218 A N 0.722 123.525 122.820 -0.029 0.000 2.515 218 A HA 0.248 4.569 4.320 0.002 0.000 0.276 218 A C 0.942 178.499 177.584 -0.044 0.000 1.104 218 A CA 1.096 53.110 52.037 -0.038 0.000 0.822 218 A CB -0.266 18.705 19.000 -0.048 0.000 1.016 218 A HN 0.394 nan 8.150 nan 0.000 0.530 219 D N 1.533 121.910 120.400 -0.038 0.000 2.417 219 D HA 0.343 4.984 4.640 0.002 0.000 0.207 219 D C 0.731 176.999 176.300 -0.054 0.000 1.075 219 D CA 1.132 55.111 54.000 -0.035 0.000 0.851 219 D CB 0.375 41.163 40.800 -0.020 0.000 0.976 219 D HN 0.705 nan 8.370 nan 0.000 0.505 220 G N -0.660 108.093 108.800 -0.079 0.000 2.687 220 G HA2 0.337 4.298 3.960 0.002 0.000 0.291 220 G HA3 0.337 4.298 3.960 0.002 0.000 0.291 220 G C -2.187 172.633 174.900 -0.134 0.000 1.420 220 G CA -1.027 43.991 45.100 -0.137 0.000 0.796 220 G HN -0.305 nan 8.290 nan 0.000 0.485 221 P HA -0.146 nan 4.420 nan 0.000 0.218 221 P C 1.971 179.235 177.300 -0.060 0.000 1.154 221 P CA 2.267 65.310 63.100 -0.096 0.000 0.872 221 P CB 0.168 31.811 31.700 -0.096 0.000 0.790 222 G N 0.512 109.272 108.800 -0.066 0.000 2.505 222 G HA2 -0.169 3.792 3.960 0.002 0.000 0.214 222 G HA3 -0.169 3.792 3.960 0.002 0.000 0.214 222 G C 0.439 175.316 174.900 -0.039 0.000 1.237 222 G CA 0.402 45.473 45.100 -0.047 0.000 0.802 222 G HN 0.316 nan 8.290 nan 0.000 0.549 223 K N 0.989 121.366 120.400 -0.039 0.000 2.219 223 K HA 0.301 4.622 4.320 0.002 0.000 0.258 223 K C -0.330 176.251 176.600 -0.032 0.000 1.008 223 K CA -0.030 56.239 56.287 -0.031 0.000 0.928 223 K CB 0.550 33.035 32.500 -0.026 0.000 0.983 223 K HN 0.591 nan 8.250 nan 0.000 0.484 224 Q N -0.297 119.487 119.800 -0.027 0.000 2.534 224 Q HA 0.302 4.643 4.340 0.002 0.000 0.290 224 Q C -0.729 175.258 176.000 -0.022 0.000 0.991 224 Q CA -0.948 54.837 55.803 -0.030 0.000 0.783 224 Q CB 1.876 30.594 28.738 -0.034 0.000 1.470 224 Q HN 0.739 nan 8.270 nan 0.000 0.406 225 E N 0.117 120.303 120.200 -0.024 0.000 2.535 225 E HA 0.301 4.653 4.350 0.002 0.000 0.216 225 E C -0.205 176.381 176.600 -0.024 0.000 0.845 225 E CA 0.032 56.426 56.400 -0.010 0.000 1.306 225 E CB 1.102 30.804 29.700 0.002 0.000 1.291 225 E HN 0.422 nan 8.360 nan 0.000 0.635 226 L N 1.765 122.963 121.223 -0.041 0.000 2.344 226 L HA 0.329 4.670 4.340 0.002 0.000 0.272 226 L C -0.155 176.667 176.870 -0.081 0.000 1.035 226 L CA -1.004 53.800 54.840 -0.059 0.000 0.807 226 L CB 1.090 43.116 42.059 -0.054 0.000 1.237 226 L HN -0.037 nan 8.230 nan 0.000 0.442 227 D N 1.017 121.349 120.400 -0.114 0.000 2.382 227 D HA 0.069 4.710 4.640 0.002 0.000 0.259 227 D C 1.250 177.494 176.300 -0.094 0.000 1.224 227 D CA -0.324 53.598 54.000 -0.130 0.000 0.894 227 D CB 1.317 42.002 40.800 -0.192 0.000 1.127 227 D HN 0.381 nan 8.370 nan 0.000 0.487 228 V N 2.317 122.185 119.914 -0.077 0.000 2.353 228 V HA -0.343 3.778 4.120 0.002 0.000 0.260 228 V C 1.982 178.042 176.094 -0.056 0.000 1.091 228 V CA 2.259 64.524 62.300 -0.059 0.000 1.088 228 V CB -0.981 30.812 31.823 -0.051 0.000 0.672 228 V HN 0.532 nan 8.190 nan 0.000 0.455 229 E N 0.781 120.941 120.200 -0.067 0.000 2.085 229 E HA -0.132 4.219 4.350 0.002 0.000 0.194 229 E C 1.930 178.498 176.600 -0.054 0.000 0.994 229 E CA 1.988 58.353 56.400 -0.060 0.000 0.801 229 E CB -0.525 29.133 29.700 -0.070 0.000 0.743 229 E HN 0.750 nan 8.360 nan 0.000 0.453 230 I N -0.035 120.498 120.570 -0.063 0.000 2.248 230 I HA -0.309 3.862 4.170 0.002 0.000 0.248 230 I C 1.870 177.963 176.117 -0.040 0.000 1.107 230 I CA 0.599 61.868 61.300 -0.051 0.000 1.373 230 I CB -0.299 37.667 38.000 -0.057 0.000 1.055 230 I HN 0.178 nan 8.210 nan 0.000 0.418 231 L N 0.753 121.953 121.223 -0.040 0.000 1.994 231 L HA -0.208 4.133 4.340 0.002 0.000 0.208 231 L C 2.379 179.236 176.870 -0.022 0.000 1.071 231 L CA 1.843 56.666 54.840 -0.028 0.000 0.745 231 L CB -0.818 41.224 42.059 -0.028 0.000 0.892 231 L HN 0.107 nan 8.230 nan 0.000 0.431 232 K N -0.324 120.061 120.400 -0.026 0.000 2.286 232 K HA -0.191 4.131 4.320 0.002 0.000 0.203 232 K C 1.339 177.927 176.600 -0.020 0.000 1.045 232 K CA 1.168 57.442 56.287 -0.021 0.000 0.935 232 K CB -0.133 32.353 32.500 -0.024 0.000 0.737 232 K HN 0.350 nan 8.250 nan 0.000 0.460 233 K N -0.465 119.922 120.400 -0.023 0.000 2.373 233 K HA 0.212 4.533 4.320 0.002 0.000 0.202 233 K C -0.058 176.530 176.600 -0.021 0.000 1.025 233 K CA -0.233 56.041 56.287 -0.022 0.000 1.115 233 K CB 1.304 33.789 32.500 -0.024 0.000 0.858 233 K HN 0.006 nan 8.250 nan 0.000 0.525 234 A N 0.969 123.779 122.820 -0.017 0.000 2.435 234 A HA 0.451 4.772 4.320 0.002 0.000 0.296 234 A C -0.768 176.813 177.584 -0.006 0.000 1.147 234 A CA -0.728 51.301 52.037 -0.012 0.000 0.775 234 A CB 1.062 20.057 19.000 -0.008 0.000 1.340 234 A HN -0.090 nan 8.150 nan 0.000 0.427 235 K N 1.616 122.014 120.400 -0.003 0.000 2.315 235 K HA 0.264 4.585 4.320 0.002 0.000 0.291 235 K C -0.960 175.682 176.600 0.071 0.000 1.074 235 K CA 0.454 56.737 56.287 -0.007 0.000 0.936 235 K CB -0.239 32.258 32.500 -0.005 0.000 1.049 235 K HN 0.529 nan 8.250 nan 0.000 0.471 236 I N 4.169 124.795 120.570 0.093 0.000 2.297 236 I HA 0.120 4.291 4.170 0.002 0.000 0.291 236 I C -0.174 176.028 176.117 0.141 0.000 1.033 236 I CA -0.801 60.557 61.300 0.097 0.000 1.253 236 I CB 1.330 39.364 38.000 0.055 0.000 1.396 236 I HN 0.004 nan 8.210 nan 0.000 0.476 237 V N 7.586 127.595 119.914 0.157 0.000 2.378 237 V HA 0.327 4.448 4.120 0.002 0.000 0.288 237 V C 0.222 176.407 176.094 0.151 0.000 1.016 237 V CA -0.675 61.727 62.300 0.169 0.000 0.840 237 V CB 1.769 33.727 31.823 0.226 0.000 0.994 237 V HN 0.537 nan 8.190 nan 0.000 0.431 238 V N 1.226 121.182 119.914 0.070 0.000 3.109 238 V HA 0.607 4.728 4.120 0.002 0.000 0.317 238 V C 0.813 176.929 176.094 0.036 0.000 1.074 238 V CA -0.186 62.119 62.300 0.009 0.000 1.033 238 V CB 1.760 33.579 31.823 -0.007 0.000 1.111 238 V HN 0.623 nan 8.190 nan 0.000 0.458 239 D N 0.227 120.615 120.400 -0.019 0.000 2.092 239 D HA 0.041 4.682 4.640 0.002 0.000 0.203 239 D C 0.300 176.664 176.300 0.106 0.000 0.978 239 D CA 1.935 55.962 54.000 0.045 0.000 0.861 239 D CB 0.182 40.997 40.800 0.025 0.000 1.005 239 D HN 0.910 nan 8.370 nan 0.000 0.450 240 D N -0.500 119.963 120.400 0.105 0.000 2.936 240 D HA 0.009 4.650 4.640 0.002 0.000 0.238 240 D C 0.913 177.266 176.300 0.088 0.000 1.248 240 D CA -0.501 53.589 54.000 0.150 0.000 0.903 240 D CB 1.765 42.684 40.800 0.198 0.000 1.544 240 D HN -0.041 nan 8.370 nan 0.000 0.543 241 L N 4.537 125.801 121.223 0.068 0.000 1.989 241 L HA -0.127 4.214 4.340 0.002 0.000 0.211 241 L C 2.001 178.904 176.870 0.054 0.000 1.071 241 L CA 2.117 56.982 54.840 0.042 0.000 0.749 241 L CB -0.579 41.494 42.059 0.023 0.000 0.890 241 L HN 0.491 nan 8.230 nan 0.000 0.431 242 E N -0.249 119.992 120.200 0.069 0.000 2.070 242 E HA -0.267 4.084 4.350 0.002 0.000 0.197 242 E C 2.268 178.936 176.600 0.113 0.000 1.004 242 E CA 1.794 58.237 56.400 0.072 0.000 0.805 242 E CB -0.291 29.454 29.700 0.075 0.000 0.744 242 E HN 0.664 nan 8.360 nan 0.000 0.451 243 Q N -1.042 118.836 119.800 0.129 0.000 2.167 243 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 243 Q C 2.016 178.077 176.000 0.102 0.000 0.970 243 Q CA 1.198 57.089 55.803 0.148 0.000 0.855 243 Q CB -0.056 28.752 28.738 0.117 0.000 0.911 243 Q HN 0.322 nan 8.270 nan 0.000 0.438 244 A N 2.104 124.960 122.820 0.061 0.000 1.898 244 A HA -0.159 4.163 4.320 0.002 0.000 0.214 244 A C 1.943 179.549 177.584 0.036 0.000 1.183 244 A CA 1.271 53.319 52.037 0.020 0.000 0.622 244 A CB -0.315 18.675 19.000 -0.016 0.000 0.824 244 A HN 0.335 nan 8.150 nan 0.000 0.444 245 K N -0.966 119.466 120.400 0.052 0.000 2.515 245 K HA -0.125 4.196 4.320 0.002 0.000 0.196 245 K C 1.556 178.213 176.600 0.096 0.000 1.038 245 K CA 1.538 57.854 56.287 0.048 0.000 0.967 245 K CB -0.395 32.123 32.500 0.029 0.000 0.780 245 K HN 0.780 nan 8.250 nan 0.000 0.483 246 H N -0.595 118.469 119.070 -0.011 0.000 2.406 246 H HA 0.123 4.680 4.556 0.002 0.000 0.304 246 H C 1.163 176.473 175.328 -0.030 0.000 1.042 246 H CA 0.714 56.751 56.048 -0.018 0.000 1.360 246 H CB 0.843 30.604 29.762 -0.001 0.000 1.448 246 H HN 0.385 nan 8.280 nan 0.000 0.553 247 G N -0.329 108.458 108.800 -0.021 0.000 4.162 247 G HA2 0.194 4.155 3.960 0.002 0.000 0.252 247 G HA3 0.194 4.155 3.960 0.002 0.000 0.252 247 G C 0.464 175.327 174.900 -0.061 0.000 1.064 247 G CA 0.277 45.313 45.100 -0.105 0.000 0.850 247 G HN 0.507 nan 8.290 nan 0.000 0.454 248 G N 0.249 109.028 108.800 -0.036 0.000 2.509 248 G HA2 0.384 4.345 3.960 0.002 0.000 0.269 248 G HA3 0.384 4.345 3.960 0.002 0.000 0.269 248 G C 0.795 175.663 174.900 -0.052 0.000 1.416 248 G CA 0.189 45.258 45.100 -0.053 0.000 1.052 248 G HN 0.038 nan 8.290 nan 0.000 0.542 249 E N -0.657 119.502 120.200 -0.068 0.000 2.204 249 E HA -0.151 4.200 4.350 0.002 0.000 0.195 249 E C 2.325 178.899 176.600 -0.043 0.000 0.990 249 E CA 1.354 57.719 56.400 -0.058 0.000 0.821 249 E CB -0.260 29.396 29.700 -0.073 0.000 0.750 249 E HN 0.501 nan 8.360 nan 0.000 0.477 250 I N -1.586 118.962 120.570 -0.036 0.000 3.728 250 I HA 0.115 4.286 4.170 0.002 0.000 0.307 250 I C 1.576 177.685 176.117 -0.013 0.000 1.276 250 I CA 0.746 62.032 61.300 -0.023 0.000 1.285 250 I CB -0.426 37.564 38.000 -0.016 0.000 1.038 250 I HN -0.028 nan 8.210 nan 0.000 0.445 251 N N 2.034 120.729 118.700 -0.009 0.000 2.205 251 N HA -0.182 4.559 4.740 0.002 0.000 0.186 251 N C 1.427 176.936 175.510 -0.002 0.000 1.015 251 N CA 1.976 55.029 53.050 0.006 0.000 0.862 251 N CB -0.502 37.993 38.487 0.013 0.000 0.986 251 N HN 0.272 nan 8.380 nan 0.000 0.429 252 V N 0.662 120.568 119.914 -0.014 0.000 2.231 252 V HA -0.097 4.024 4.120 0.002 0.000 0.240 252 V C 2.643 178.727 176.094 -0.017 0.000 1.039 252 V CA 1.865 64.154 62.300 -0.017 0.000 0.998 252 V CB -1.396 30.412 31.823 -0.024 0.000 0.639 252 V HN 0.571 nan 8.190 nan 0.000 0.451 253 A N -0.432 122.376 122.820 -0.020 0.000 1.997 253 A HA -0.206 4.116 4.320 0.002 0.000 0.221 253 A C 2.328 179.904 177.584 -0.015 0.000 1.172 253 A CA 2.360 54.385 52.037 -0.020 0.000 0.645 253 A CB -0.718 18.269 19.000 -0.022 0.000 0.813 253 A HN 0.366 nan 8.150 nan 0.000 0.454 254 V N -1.407 118.501 119.914 -0.010 0.000 2.407 254 V HA -0.122 3.999 4.120 0.002 0.000 0.245 254 V C 2.705 178.794 176.094 -0.007 0.000 1.041 254 V CA 2.070 64.366 62.300 -0.007 0.000 1.040 254 V CB -0.393 31.429 31.823 -0.001 0.000 0.671 254 V HN 0.584 nan 8.190 nan 0.000 0.455 255 S N -0.829 114.867 115.700 -0.006 0.000 2.383 255 S HA -0.145 4.326 4.470 0.002 0.000 0.227 255 S C 1.975 176.569 174.600 -0.011 0.000 1.026 255 S CA 1.299 59.495 58.200 -0.007 0.000 0.981 255 S CB -0.136 63.062 63.200 -0.004 0.000 0.818 255 S HN 0.527 nan 8.310 nan 0.000 0.472 256 K N -0.297 120.095 120.400 -0.013 0.000 2.366 256 K HA 0.099 4.420 4.320 0.002 0.000 0.198 256 K C 1.276 177.867 176.600 -0.014 0.000 1.044 256 K CA 0.593 56.870 56.287 -0.015 0.000 0.973 256 K CB -0.020 32.469 32.500 -0.018 0.000 0.767 256 K HN 0.459 nan 8.250 nan 0.000 0.475 257 G N 0.030 108.823 108.800 -0.013 0.000 2.175 257 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 257 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 257 G C 0.857 175.750 174.900 -0.012 0.000 0.982 257 G CA 0.281 45.374 45.100 -0.012 0.000 0.641 257 G HN 0.110 nan 8.290 nan 0.000 0.527 258 V N 1.170 121.076 119.914 -0.014 0.000 2.295 258 V HA 0.105 4.226 4.120 0.002 0.000 0.246 258 V C 1.684 177.770 176.094 -0.013 0.000 1.049 258 V CA 2.233 64.524 62.300 -0.015 0.000 1.024 258 V CB -0.405 31.406 31.823 -0.019 0.000 0.648 258 V HN 0.780 nan 8.190 nan 0.000 0.447 259 I N -2.582 117.982 120.570 -0.011 0.000 2.846 259 I HA 0.892 5.063 4.170 0.002 0.000 0.307 259 I C -0.053 176.061 176.117 -0.005 0.000 1.053 259 I CA -0.530 60.765 61.300 -0.007 0.000 1.050 259 I CB 2.053 40.049 38.000 -0.007 0.000 1.239 259 I HN 0.056 nan 8.210 nan 0.000 0.439 260 G N 2.302 111.101 108.800 -0.002 0.000 2.827 260 G HA2 0.461 4.423 3.960 0.002 0.000 0.296 260 G HA3 0.461 4.423 3.960 0.002 0.000 0.296 260 G C 0.311 175.213 174.900 0.003 0.000 1.362 260 G CA -0.420 44.679 45.100 -0.001 0.000 0.809 260 G HN 0.505 nan 8.290 nan 0.000 0.522 261 V N 0.366 120.281 119.914 0.001 0.000 2.226 261 V HA -0.291 3.830 4.120 0.002 0.000 0.254 261 V C 2.656 178.755 176.094 0.007 0.000 1.065 261 V CA 2.868 65.170 62.300 0.002 0.000 1.039 261 V CB -0.628 31.194 31.823 -0.002 0.000 0.653 261 V HN 0.902 nan 8.190 nan 0.000 0.450 262 E N -0.404 119.800 120.200 0.007 0.000 2.301 262 E HA -0.306 4.045 4.350 0.002 0.000 0.202 262 E C 1.624 178.237 176.600 0.023 0.000 1.017 262 E CA 1.665 58.073 56.400 0.013 0.000 0.831 262 E CB -0.149 29.556 29.700 0.009 0.000 0.742 262 E HN 0.718 nan 8.360 nan 0.000 0.491 263 D N -0.272 120.139 120.400 0.020 0.000 2.333 263 D HA -0.011 4.630 4.640 0.002 0.000 0.208 263 D C 0.238 176.563 176.300 0.042 0.000 0.984 263 D CA 0.175 54.190 54.000 0.025 0.000 0.873 263 D CB 0.506 41.314 40.800 0.013 0.000 0.935 263 D HN 0.005 nan 8.370 nan 0.000 0.521 264 V N 2.033 121.972 119.914 0.041 0.000 2.455 264 V HA -0.037 4.084 4.120 0.002 0.000 0.273 264 V C 1.417 177.564 176.094 0.089 0.000 1.045 264 V CA -0.098 62.235 62.300 0.055 0.000 0.976 264 V CB 1.373 33.212 31.823 0.027 0.000 0.993 264 V HN 0.109 nan 8.190 nan 0.000 0.475 265 H N 4.579 123.656 119.070 0.012 0.000 2.326 265 H HA 0.256 4.813 4.556 0.002 0.000 0.301 265 H C 0.612 175.946 175.328 0.009 0.000 1.081 265 H CA 1.527 57.583 56.048 0.013 0.000 1.334 265 H CB 0.367 30.142 29.762 0.022 0.000 1.385 265 H HN 0.807 nan 8.280 nan 0.000 0.504 266 A N -1.814 120.931 122.820 -0.125 0.000 2.483 266 A HA 0.454 4.775 4.320 0.002 0.000 0.294 266 A C -0.741 176.798 177.584 -0.075 0.000 1.077 266 A CA -0.163 51.754 52.037 -0.199 0.000 0.633 266 A CB 0.362 19.128 19.000 -0.389 0.000 1.318 266 A HN 0.187 nan 8.150 nan 0.000 0.455 267 T N 0.417 114.918 114.554 -0.088 0.000 2.909 267 T HA 0.398 4.749 4.350 0.002 0.000 0.286 267 T C 1.366 176.009 174.700 -0.096 0.000 1.002 267 T CA 0.200 62.267 62.100 -0.057 0.000 1.074 267 T CB 0.674 69.509 68.868 -0.054 0.000 0.984 267 T HN 0.866 nan 8.240 nan 0.000 0.495 268 I N 3.718 124.208 120.570 -0.132 0.000 2.361 268 I HA 0.073 4.244 4.170 0.002 0.000 0.251 268 I C 2.206 178.135 176.117 -0.312 0.000 1.133 268 I CA 1.701 62.835 61.300 -0.277 0.000 1.413 268 I CB -0.655 37.044 38.000 -0.502 0.000 1.073 268 I HN 0.781 nan 8.210 nan 0.000 0.424 269 G N -0.495 108.179 108.800 -0.210 0.000 2.432 269 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 269 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 269 G C 1.577 176.426 174.900 -0.084 0.000 1.135 269 G CA 0.672 45.747 45.100 -0.041 0.000 0.767 269 G HN 0.490 nan 8.290 nan 0.000 0.550 270 E N -0.273 119.865 120.200 -0.104 0.000 2.106 270 E HA -0.061 4.291 4.350 0.002 0.000 0.192 270 E C 2.694 179.224 176.600 -0.117 0.000 0.984 270 E CA 0.658 56.994 56.400 -0.106 0.000 0.806 270 E CB 0.011 29.640 29.700 -0.119 0.000 0.750 270 E HN 0.324 nan 8.360 nan 0.000 0.458 271 V N 1.229 121.052 119.914 -0.151 0.000 2.283 271 V HA -0.243 3.879 4.120 0.002 0.000 0.243 271 V C 2.204 178.178 176.094 -0.200 0.000 1.039 271 V CA 1.419 63.639 62.300 -0.134 0.000 1.016 271 V CB -0.330 31.419 31.823 -0.122 0.000 0.650 271 V HN 0.259 nan 8.190 nan 0.000 0.449 272 I N 0.884 121.215 120.570 -0.397 0.000 2.151 272 I HA -0.272 3.899 4.170 0.002 0.000 0.243 272 I C 2.446 178.484 176.117 -0.133 0.000 1.080 272 I CA 1.838 62.856 61.300 -0.470 0.000 1.339 272 I CB -0.562 37.174 38.000 -0.440 0.000 1.039 272 I HN 0.296 nan 8.210 nan 0.000 0.409 273 A N 0.422 123.192 122.820 -0.084 0.000 2.239 273 A HA 0.219 4.541 4.320 0.002 0.000 0.209 273 A C 1.823 179.398 177.584 -0.015 0.000 1.171 273 A CA 0.797 52.818 52.037 -0.027 0.000 0.768 273 A CB -0.918 18.068 19.000 -0.022 0.000 0.790 273 A HN 0.656 nan 8.150 nan 0.000 0.478 274 G N -0.985 107.803 108.800 -0.021 0.000 2.221 274 G HA2 -0.256 3.705 3.960 0.002 0.000 0.265 274 G HA3 -0.256 3.705 3.960 0.002 0.000 0.265 274 G C 0.538 175.433 174.900 -0.009 0.000 1.041 274 G CA 0.545 45.647 45.100 0.003 0.000 0.807 274 G HN 0.530 nan 8.290 nan 0.000 0.502 275 L N -1.606 119.598 121.223 -0.033 0.000 2.567 275 L HA 0.329 4.670 4.340 0.002 0.000 0.225 275 L C 1.024 177.863 176.870 -0.052 0.000 1.119 275 L CA 0.599 55.415 54.840 -0.039 0.000 0.871 275 L CB -0.015 42.012 42.059 -0.053 0.000 1.036 275 L HN 0.062 nan 8.230 nan 0.000 0.459 276 K N 0.544 120.908 120.400 -0.060 0.000 2.523 276 K HA 0.279 4.600 4.320 0.002 0.000 0.257 276 K C -1.375 175.226 176.600 0.002 0.000 0.932 276 K CA -0.601 55.634 56.287 -0.087 0.000 0.812 276 K CB 2.567 34.921 32.500 -0.244 0.000 1.326 276 K HN -0.077 nan 8.250 nan 0.000 0.433 277 D N -0.335 120.131 120.400 0.110 0.000 2.383 277 D HA 0.468 5.109 4.640 0.002 0.000 0.248 277 D C 0.711 177.173 176.300 0.269 0.000 1.170 277 D CA -0.499 53.603 54.000 0.170 0.000 0.977 277 D CB 0.928 41.816 40.800 0.147 0.000 1.120 277 D HN 0.440 nan 8.370 nan 0.000 0.481 278 G N -0.777 108.130 108.800 0.179 0.000 3.271 278 G HA2 0.235 4.196 3.960 0.002 0.000 0.174 278 G HA3 0.235 4.196 3.960 0.002 0.000 0.174 278 G C -0.409 174.549 174.900 0.097 0.000 1.385 278 G CA -1.013 44.187 45.100 0.166 0.000 0.979 278 G HN 0.546 nan 8.290 nan 0.000 0.610 279 R N 0.436 120.980 120.500 0.074 0.000 2.640 279 R HA 0.151 4.492 4.340 0.002 0.000 0.270 279 R C 0.027 176.343 176.300 0.028 0.000 1.024 279 R CA 0.578 56.702 56.100 0.039 0.000 1.085 279 R CB 0.255 30.579 30.300 0.040 0.000 0.963 279 R HN 0.491 nan 8.270 nan 0.000 0.426 280 E N 0.661 120.865 120.200 0.006 0.000 2.753 280 E HA 0.055 4.406 4.350 0.002 0.000 0.218 280 E C -0.969 175.631 176.600 -0.002 0.000 0.956 280 E CA 0.040 56.442 56.400 0.005 0.000 1.244 280 E CB 1.117 30.815 29.700 -0.003 0.000 1.114 280 E HN 0.555 nan 8.360 nan 0.000 0.530 281 S N -0.200 115.498 115.700 -0.003 0.000 2.535 281 S HA 0.263 4.734 4.470 0.002 0.000 0.272 281 S C -0.340 174.259 174.600 -0.001 0.000 1.149 281 S CA -0.547 57.650 58.200 -0.004 0.000 0.888 281 S CB 1.809 65.002 63.200 -0.012 0.000 1.110 281 S HN -0.216 nan 8.310 nan 0.000 0.463 282 D N 1.627 122.026 120.400 -0.001 0.000 2.224 282 D HA 0.019 4.660 4.640 0.002 0.000 0.205 282 D C 1.610 177.905 176.300 -0.007 0.000 0.965 282 D CA 1.106 55.105 54.000 -0.003 0.000 0.852 282 D CB 0.284 41.083 40.800 -0.003 0.000 0.947 282 D HN 0.621 nan 8.370 nan 0.000 0.494 283 E N 1.101 121.296 120.200 -0.008 0.000 2.021 283 E HA -0.062 4.289 4.350 0.002 0.000 0.189 283 E C 0.736 177.329 176.600 -0.011 0.000 0.980 283 E CA 0.203 56.596 56.400 -0.011 0.000 0.803 283 E CB -0.828 28.866 29.700 -0.011 0.000 0.766 283 E HN 0.582 nan 8.360 nan 0.000 0.449 284 E N 1.752 121.944 120.200 -0.012 0.000 2.641 284 E HA -0.069 4.282 4.350 0.002 0.000 0.272 284 E C -0.135 176.462 176.600 -0.005 0.000 0.990 284 E CA 0.297 56.689 56.400 -0.014 0.000 0.971 284 E CB 0.420 30.106 29.700 -0.023 0.000 0.967 284 E HN 0.056 nan 8.360 nan 0.000 0.464 285 I N 2.360 122.925 120.570 -0.007 0.000 2.385 285 I HA 0.184 4.355 4.170 0.002 0.000 0.294 285 I C 0.074 176.203 176.117 0.020 0.000 0.988 285 I CA -0.459 60.841 61.300 -0.001 0.000 1.265 285 I CB 1.562 39.553 38.000 -0.014 0.000 1.388 285 I HN 0.684 nan 8.210 nan 0.000 0.480 286 T N 4.690 119.279 114.554 0.058 0.000 2.861 286 T HA 0.722 5.073 4.350 0.002 0.000 0.287 286 T C -0.644 174.122 174.700 0.110 0.000 1.003 286 T CA -0.683 61.494 62.100 0.127 0.000 0.977 286 T CB 1.564 70.572 68.868 0.233 0.000 0.996 286 T HN 0.305 nan 8.240 nan 0.000 0.448 287 I N 2.971 123.603 120.570 0.104 0.000 2.465 287 I HA 0.464 4.635 4.170 0.002 0.000 0.291 287 I C -1.010 175.225 176.117 0.197 0.000 1.014 287 I CA -1.157 60.171 61.300 0.048 0.000 1.093 287 I CB 2.264 40.262 38.000 -0.003 0.000 1.267 287 I HN 0.754 nan 8.210 nan 0.000 0.431 288 F N 5.743 125.730 119.950 0.061 0.000 2.361 288 F HA 0.362 4.890 4.527 0.002 0.000 0.364 288 F C -0.170 175.652 175.800 0.036 0.000 1.117 288 F CA -0.581 57.480 58.000 0.101 0.000 1.071 288 F CB 0.725 39.847 39.000 0.203 0.000 1.188 288 F HN 0.405 nan 8.300 nan 0.000 0.464 289 D N 4.947 125.091 120.400 -0.426 0.000 2.380 289 D HA 0.109 4.751 4.640 0.002 0.000 0.230 289 D C -0.823 175.005 176.300 -0.787 0.000 1.154 289 D CA 0.245 53.973 54.000 -0.453 0.000 0.859 289 D CB 1.341 42.019 40.800 -0.203 0.000 1.045 289 D HN 0.407 nan 8.370 nan 0.000 0.495 290 S N 2.242 117.470 115.700 -0.787 0.000 2.437 290 S HA 0.433 4.904 4.470 0.002 0.000 0.305 290 S C 1.004 175.480 174.600 -0.207 0.000 1.109 290 S CA -0.329 57.515 58.200 -0.594 0.000 1.099 290 S CB 0.961 63.885 63.200 -0.459 0.000 1.004 290 S HN 0.537 nan 8.310 nan 0.000 0.475 291 T N 1.008 115.505 114.554 -0.095 0.000 2.955 291 T HA 0.489 4.840 4.350 0.002 0.000 0.251 291 T C 0.906 175.619 174.700 0.021 0.000 1.002 291 T CA 0.514 62.598 62.100 -0.027 0.000 0.970 291 T CB -0.235 68.629 68.868 -0.007 0.000 1.091 291 T HN 1.741 nan 8.240 nan 0.000 0.495 292 G N 1.628 110.468 108.800 0.066 0.000 3.436 292 G HA2 0.006 3.967 3.960 0.002 0.000 0.685 292 G HA3 0.006 3.967 3.960 0.002 0.000 0.685 292 G C -0.868 174.072 174.900 0.066 0.000 1.039 292 G CA -0.605 44.541 45.100 0.076 0.000 0.879 292 G HN 0.581 nan 8.290 nan 0.000 0.478 293 L N 2.189 123.462 121.223 0.083 0.000 2.331 293 L HA 0.634 4.975 4.340 0.002 0.000 0.275 293 L C 1.793 178.641 176.870 -0.038 0.000 1.022 293 L CA -0.507 54.350 54.840 0.028 0.000 0.812 293 L CB 1.619 43.716 42.059 0.063 0.000 1.257 293 L HN 0.844 nan 8.230 nan 0.000 0.435 294 A N 3.335 126.119 122.820 -0.061 0.000 1.933 294 A HA -0.159 4.162 4.320 0.002 0.000 0.218 294 A C 1.924 179.453 177.584 -0.092 0.000 1.175 294 A CA 1.673 53.670 52.037 -0.065 0.000 0.628 294 A CB -0.664 18.302 19.000 -0.056 0.000 0.814 294 A HN 0.843 nan 8.150 nan 0.000 0.444 295 I N -2.659 117.825 120.570 -0.142 0.000 2.454 295 I HA -0.303 3.869 4.170 0.002 0.000 0.254 295 I C 2.115 178.133 176.117 -0.165 0.000 1.156 295 I CA 1.947 63.149 61.300 -0.162 0.000 1.433 295 I CB -0.657 37.197 38.000 -0.242 0.000 1.082 295 I HN 0.327 nan 8.210 nan 0.000 0.432 296 Q N 1.270 120.962 119.800 -0.179 0.000 2.083 296 Q HA -0.143 4.198 4.340 0.002 0.000 0.198 296 Q C 1.808 177.729 176.000 -0.131 0.000 0.969 296 Q CA 1.663 57.342 55.803 -0.206 0.000 0.838 296 Q CB -0.085 28.539 28.738 -0.190 0.000 0.900 296 Q HN 0.596 nan 8.270 nan 0.000 0.436 297 D N -0.007 120.335 120.400 -0.095 0.000 2.144 297 D HA -0.109 4.532 4.640 0.002 0.000 0.200 297 D C 1.962 178.224 176.300 -0.064 0.000 0.978 297 D CA 0.987 54.945 54.000 -0.071 0.000 0.833 297 D CB 0.110 40.880 40.800 -0.051 0.000 0.961 297 D HN 0.072 nan 8.370 nan 0.000 0.470 298 V N 1.618 121.495 119.914 -0.062 0.000 2.379 298 V HA -0.149 3.972 4.120 0.002 0.000 0.245 298 V C 2.586 178.635 176.094 -0.076 0.000 1.044 298 V CA 1.515 63.786 62.300 -0.049 0.000 1.036 298 V CB -0.649 31.168 31.823 -0.010 0.000 0.664 298 V HN 0.142 nan 8.190 nan 0.000 0.453 299 A N -0.594 122.175 122.820 -0.085 0.000 1.940 299 A HA -0.170 4.151 4.320 0.002 0.000 0.219 299 A C 2.409 179.937 177.584 -0.094 0.000 1.176 299 A CA 2.080 54.062 52.037 -0.091 0.000 0.631 299 A CB -0.579 18.353 19.000 -0.112 0.000 0.814 299 A HN 0.323 nan 8.150 nan 0.000 0.446 300 V N -0.710 119.151 119.914 -0.088 0.000 2.591 300 V HA -0.061 4.060 4.120 0.002 0.000 0.249 300 V C 2.879 178.939 176.094 -0.057 0.000 1.053 300 V CA 1.572 63.832 62.300 -0.066 0.000 1.068 300 V CB -0.421 31.362 31.823 -0.067 0.000 0.689 300 V HN 0.594 nan 8.190 nan 0.000 0.462 301 A N -0.204 122.574 122.820 -0.071 0.000 1.972 301 A HA -0.252 4.069 4.320 0.002 0.000 0.219 301 A C 2.265 179.774 177.584 -0.125 0.000 1.169 301 A CA 2.106 54.105 52.037 -0.063 0.000 0.635 301 A CB -0.468 18.494 19.000 -0.064 0.000 0.810 301 A HN 0.572 nan 8.150 nan 0.000 0.446 302 K N -0.139 120.109 120.400 -0.254 0.000 2.026 302 K HA -0.104 4.217 4.320 0.002 0.000 0.208 302 K C 1.742 178.234 176.600 -0.180 0.000 1.048 302 K CA 1.736 57.741 56.287 -0.470 0.000 0.929 302 K CB -0.308 31.872 32.500 -0.533 0.000 0.713 302 K HN 0.198 nan 8.250 nan 0.000 0.439 303 V N 0.975 120.832 119.914 -0.094 0.000 2.343 303 V HA -0.228 3.893 4.120 0.002 0.000 0.247 303 V C 2.392 178.486 176.094 0.000 0.000 1.051 303 V CA 1.572 63.854 62.300 -0.030 0.000 1.036 303 V CB -0.160 31.655 31.823 -0.013 0.000 0.654 303 V HN 0.196 nan 8.190 nan 0.000 0.451 304 V N -0.930 118.995 119.914 0.018 0.000 2.295 304 V HA -0.328 3.793 4.120 0.002 0.000 0.246 304 V C 2.158 178.292 176.094 0.066 0.000 1.049 304 V CA 2.588 64.919 62.300 0.051 0.000 1.024 304 V CB -0.795 31.071 31.823 0.071 0.000 0.648 304 V HN 0.655 nan 8.190 nan 0.000 0.447 305 Y N 1.075 121.345 120.300 -0.051 0.000 2.128 305 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 305 Y C 2.628 178.533 175.900 0.008 0.000 1.154 305 Y CA 2.307 60.394 58.100 -0.022 0.000 1.149 305 Y CB -0.025 38.400 38.460 -0.058 0.000 0.976 305 Y HN 0.326 nan 8.280 nan 0.000 0.505 306 E N -0.242 119.911 120.200 -0.078 0.000 2.106 306 E HA -0.198 4.153 4.350 0.002 0.000 0.192 306 E C 1.792 178.326 176.600 -0.110 0.000 0.984 306 E CA 1.098 57.426 56.400 -0.120 0.000 0.806 306 E CB -0.128 29.578 29.700 0.009 0.000 0.750 306 E HN 0.504 nan 8.360 nan 0.000 0.458 307 N N 0.695 119.359 118.700 -0.059 0.000 2.188 307 N HA -0.106 4.635 4.740 0.002 0.000 0.184 307 N C 1.596 177.071 175.510 -0.058 0.000 1.018 307 N CA 1.172 54.198 53.050 -0.039 0.000 0.858 307 N CB -0.305 38.178 38.487 -0.007 0.000 0.989 307 N HN 0.135 nan 8.380 nan 0.000 0.426 308 A N 1.176 123.949 122.820 -0.079 0.000 1.877 308 A HA -0.073 4.248 4.320 0.002 0.000 0.216 308 A C 2.000 179.512 177.584 -0.121 0.000 1.186 308 A CA 0.932 52.924 52.037 -0.076 0.000 0.620 308 A CB -0.539 18.432 19.000 -0.048 0.000 0.822 308 A HN 0.096 nan 8.150 nan 0.000 0.443 309 L N -0.105 120.979 121.223 -0.231 0.000 2.042 309 L HA -0.125 4.216 4.340 0.002 0.000 0.210 309 L C 2.789 179.596 176.870 -0.104 0.000 1.076 309 L CA 2.258 56.977 54.840 -0.201 0.000 0.749 309 L CB -1.652 40.237 42.059 -0.284 0.000 0.893 309 L HN 0.481 nan 8.230 nan 0.000 0.432 310 S N -0.682 114.966 115.700 -0.088 0.000 2.399 310 S HA -0.151 4.320 4.470 0.002 0.000 0.231 310 S C 1.683 176.263 174.600 -0.033 0.000 1.022 310 S CA 1.221 59.392 58.200 -0.048 0.000 0.983 310 S CB 0.026 63.206 63.200 -0.035 0.000 0.803 310 S HN 0.436 nan 8.310 nan 0.000 0.480 311 K N 0.605 120.984 120.400 -0.034 0.000 2.372 311 K HA 0.279 4.600 4.320 0.002 0.000 0.200 311 K C -0.170 176.418 176.600 -0.020 0.000 1.022 311 K CA 0.074 56.348 56.287 -0.021 0.000 1.125 311 K CB 0.084 32.575 32.500 -0.015 0.000 0.855 311 K HN 0.444 nan 8.250 nan 0.000 0.524 312 N N 0.675 119.359 118.700 -0.027 0.000 2.740 312 N HA -0.169 4.572 4.740 0.002 0.000 0.248 312 N C -0.767 174.735 175.510 -0.013 0.000 1.062 312 N CA 0.426 53.464 53.050 -0.020 0.000 0.704 312 N CB -1.112 37.367 38.487 -0.013 0.000 0.968 312 N HN 0.081 nan 8.380 nan 0.000 0.547 313 V N -0.475 119.431 119.914 -0.014 0.000 2.630 313 V HA 0.931 5.052 4.120 0.002 0.000 0.305 313 V C 0.731 176.831 176.094 0.009 0.000 1.046 313 V CA 0.731 63.029 62.300 -0.002 0.000 0.934 313 V CB 1.365 33.187 31.823 -0.001 0.000 1.003 313 V HN 0.667 nan 8.190 nan 0.000 0.451 314 G N 3.986 112.795 108.800 0.016 0.000 2.515 314 G HA2 0.216 4.177 3.960 0.002 0.000 0.686 314 G HA3 0.216 4.177 3.960 0.002 0.000 0.686 314 G C -0.494 174.421 174.900 0.026 0.000 1.274 314 G CA -0.242 44.876 45.100 0.030 0.000 0.874 314 G HN 2.023 nan 8.290 nan 0.000 0.631 315 S N -0.412 115.304 115.700 0.028 0.000 2.745 315 S HA 0.927 5.398 4.470 0.002 0.000 0.292 315 S C -0.291 174.322 174.600 0.023 0.000 1.133 315 S CA -0.588 57.620 58.200 0.015 0.000 0.998 315 S CB 2.402 65.603 63.200 0.002 0.000 1.087 315 S HN 0.817 nan 8.310 nan 0.000 0.551 316 K N 0.103 120.503 120.400 0.001 0.000 2.426 316 K HA 0.668 4.989 4.320 0.002 0.000 0.251 316 K C -1.313 175.244 176.600 -0.072 0.000 0.941 316 K CA -0.482 55.805 56.287 -0.001 0.000 0.808 316 K CB 1.611 34.126 32.500 0.024 0.000 1.265 316 K HN 0.528 nan 8.250 nan 0.000 0.432 317 I N 1.663 122.155 120.570 -0.130 0.000 2.545 317 I HA 0.304 4.475 4.170 0.002 0.000 0.292 317 I C -0.608 175.324 176.117 -0.309 0.000 1.040 317 I CA -0.713 60.389 61.300 -0.328 0.000 1.068 317 I CB 1.917 39.485 38.000 -0.720 0.000 1.251 317 I HN 0.574 nan 8.210 nan 0.000 0.424 318 K N 5.360 125.588 120.400 -0.286 0.000 2.296 318 K HA 0.319 4.640 4.320 0.002 0.000 0.257 318 K C 0.077 176.495 176.600 -0.302 0.000 1.088 318 K CA -0.282 55.912 56.287 -0.155 0.000 0.980 318 K CB 0.231 32.703 32.500 -0.047 0.000 1.430 318 K HN 0.398 nan 8.250 nan 0.000 0.441 319 F N 2.268 121.971 119.950 -0.413 0.000 2.269 319 F HA -0.043 4.485 4.527 0.002 0.000 0.301 319 F C 0.355 175.719 175.800 -0.726 0.000 1.082 319 F CA 0.930 58.473 58.000 -0.762 0.000 1.360 319 F CB 0.117 38.295 39.000 -1.369 0.000 1.041 319 F HN 0.341 nan 8.300 nan 0.000 0.512 320 F N 0.000 120.082 119.950 0.219 0.000 2.286 320 F HA 0.000 4.528 4.527 0.002 0.000 0.279 320 F CA 0.000 58.092 58.000 0.153 0.000 1.383 320 F CB 0.000 39.098 39.000 0.163 0.000 1.145 320 F HN 0.000 nan 8.300 nan 0.000 0.574