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 2o0t_1_A DATA FIRST_RESID 2 DATA SEQUENCE NELLHLAPNV WPRNTTRDEV GVVCIAGIPL TQLAQEYGTP LFVIDEDDFR DATA SEQUENCE SRCRETAAAF GSGANVHYAA XAFLCSEVAR WISEEGLCLD VCTGGELAVA DATA SEQUENCE LHASFPPERI TLHGNNKSVS ELTAAVKAGV GHIVVDSMTE IERLDAIAGE DATA SEQUENCE AGIVQDVLVR LTVGVEAHTH EFISTAHEDQ KFGLSVASGA AMAAVRRVFA DATA SEQUENCE TDHLRLVGLH SHIGSQIFDV DGFELAAHRV IGLLRDVVGE FGPEKTAQIA DATA SEQUENCE TVDLGGGLGI SYLPSDDPPP IAELAAKLGT IVSDESTAVG LPTPKLVVEP DATA SEQUENCE GRAIAGPGTI TLYEVGTVKD VDVSATAHRR YVSVDGGMSD NIRTALYGAQ DATA SEQUENCE YDVRLVSRVS DAPPVPARLV GKHCESGDII VRDTWVPDDI RPGDLVAVAA DATA SEQUENCE TGAYCYSLSS RYNMVGRPAV VAVHAGNARL VLRRETVDDL LSLEVR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 3 E N 1.294 121.488 120.200 -0.010 0.000 2.415 3 E HA 0.106 4.453 4.350 -0.004 0.000 0.197 3 E C 1.249 177.866 176.600 0.029 0.000 1.007 3 E CA 0.357 56.751 56.400 -0.010 0.000 0.890 3 E CB 0.435 30.099 29.700 -0.059 0.000 0.891 3 E HN 0.220 nan 8.360 nan 0.000 0.496 4 L N 1.218 122.457 121.223 0.028 0.000 2.552 4 L HA 0.151 4.489 4.340 -0.004 0.000 0.227 4 L C 1.973 178.870 176.870 0.045 0.000 1.146 4 L CA 0.570 55.444 54.840 0.057 0.000 0.858 4 L CB -0.542 41.559 42.059 0.071 0.000 0.969 4 L HN 0.178 nan 8.230 nan 0.000 0.451 5 L N -1.551 119.690 121.223 0.030 0.000 2.202 5 L HA 0.026 4.364 4.340 -0.004 0.000 0.205 5 L C 1.392 178.239 176.870 -0.038 0.000 1.083 5 L CA 0.478 55.313 54.840 -0.008 0.000 0.790 5 L CB -0.411 41.650 42.059 0.004 0.000 0.942 5 L HN 0.183 nan 8.230 nan 0.000 0.452 6 H N 1.534 120.560 119.070 -0.073 0.000 3.001 6 H HA 0.110 4.665 4.556 -0.002 0.000 0.334 6 H C -0.848 174.396 175.328 -0.140 0.000 1.034 6 H CA 0.376 56.375 56.048 -0.081 0.000 1.420 6 H CB 0.491 30.235 29.762 -0.031 0.000 1.405 6 H HN 0.210 nan 8.280 nan 0.000 0.593 7 L N 5.281 126.060 121.223 -0.740 0.000 2.337 7 L HA 0.299 4.637 4.340 -0.004 0.000 0.269 7 L C 0.407 176.961 176.870 -0.527 0.000 1.018 7 L CA -0.787 53.586 54.840 -0.779 0.000 0.876 7 L CB 1.131 42.622 42.059 -0.948 0.000 1.236 7 L HN 0.615 nan 8.230 nan 0.000 0.436 8 A N 4.657 127.453 122.820 -0.040 0.000 2.548 8 A HA 0.236 4.554 4.320 -0.004 0.000 0.247 8 A C -1.544 176.170 177.584 0.218 0.000 1.067 8 A CA -0.720 51.416 52.037 0.164 0.000 0.757 8 A CB -0.010 19.177 19.000 0.312 0.000 0.996 8 A HN 0.531 nan 8.150 nan 0.000 0.504 9 P HA -0.136 nan 4.420 nan 0.000 0.221 9 P C 1.100 178.466 177.300 0.109 0.000 1.150 9 P CA 1.244 64.407 63.100 0.106 0.000 0.800 9 P CB 0.005 31.747 31.700 0.070 0.000 0.787 10 N N -0.364 118.395 118.700 0.098 0.000 2.309 10 N HA -0.070 4.667 4.740 -0.004 0.000 0.182 10 N C 1.346 176.870 175.510 0.025 0.000 1.018 10 N CA 1.136 54.215 53.050 0.049 0.000 0.876 10 N CB -1.244 37.259 38.487 0.026 0.000 0.972 10 N HN 0.079 nan 8.380 nan 0.000 0.434 11 V N -0.738 119.215 119.914 0.065 0.000 2.492 11 V HA 0.085 4.203 4.120 -0.004 0.000 0.241 11 V C 0.638 176.609 176.094 -0.206 0.000 1.041 11 V CA 0.323 62.574 62.300 -0.081 0.000 1.057 11 V CB -0.456 31.321 31.823 -0.076 0.000 0.711 11 V HN 0.139 nan 8.190 nan 0.000 0.468 12 W N 0.145 121.447 121.300 0.002 0.000 2.215 12 W HA 0.400 5.057 4.660 -0.005 0.000 0.342 12 W C -2.130 174.392 176.519 0.005 0.000 1.237 12 W CA -2.288 55.060 57.345 0.005 0.000 1.283 12 W CB -0.820 28.632 29.460 -0.013 0.000 1.131 12 W HN -0.024 nan 8.180 nan 0.000 0.606 13 P HA -0.039 nan 4.420 nan 0.000 0.266 13 P C 0.761 178.135 177.300 0.123 0.000 1.193 13 P CA 0.288 63.468 63.100 0.133 0.000 0.770 13 P CB 0.567 32.351 31.700 0.140 0.000 0.836 14 R N 1.878 122.426 120.500 0.080 0.000 2.139 14 R HA -0.126 4.212 4.340 -0.004 0.000 0.243 14 R C 0.515 176.845 176.300 0.051 0.000 1.145 14 R CA 1.220 57.356 56.100 0.059 0.000 0.976 14 R CB -0.458 29.866 30.300 0.040 0.000 0.866 14 R HN 0.526 nan 8.270 nan 0.000 0.449 15 N N 0.900 119.632 118.700 0.053 0.000 2.376 15 N HA 0.040 4.778 4.740 -0.004 0.000 0.249 15 N C -0.624 174.909 175.510 0.038 0.000 1.140 15 N CA 0.219 53.289 53.050 0.033 0.000 0.870 15 N CB 0.946 39.444 38.487 0.019 0.000 1.124 15 N HN 0.042 nan 8.380 nan 0.000 0.505 16 T N 1.206 115.794 114.554 0.056 0.000 2.851 16 T HA 0.316 4.663 4.350 -0.004 0.000 0.298 16 T C 0.879 175.572 174.700 -0.010 0.000 0.977 16 T CA -0.015 62.109 62.100 0.040 0.000 1.126 16 T CB 1.095 70.010 68.868 0.077 0.000 0.916 16 T HN 0.255 nan 8.240 nan 0.000 0.529 17 T N 1.208 115.745 114.554 -0.029 0.000 2.838 17 T HA 0.673 5.021 4.350 -0.004 0.000 0.292 17 T C -0.734 173.926 174.700 -0.066 0.000 1.113 17 T CA -1.235 60.837 62.100 -0.046 0.000 1.008 17 T CB 1.779 70.630 68.868 -0.028 0.000 1.259 17 T HN 0.379 nan 8.240 nan 0.000 0.520 18 R N 0.614 121.075 120.500 -0.065 0.000 2.562 18 R HA 0.401 4.739 4.340 -0.004 0.000 0.298 18 R C -0.756 175.522 176.300 -0.038 0.000 0.961 18 R CA -0.715 55.349 56.100 -0.061 0.000 0.881 18 R CB 1.510 31.766 30.300 -0.074 0.000 1.159 18 R HN 0.731 nan 8.270 nan 0.000 0.450 19 D N 1.943 122.325 120.400 -0.030 0.000 2.351 19 D HA -0.128 4.510 4.640 -0.004 0.000 0.232 19 D C 1.317 177.606 176.300 -0.018 0.000 1.275 19 D CA 0.577 54.565 54.000 -0.020 0.000 0.882 19 D CB 0.789 41.580 40.800 -0.016 0.000 1.221 19 D HN 0.492 nan 8.370 nan 0.000 0.485 20 E N 0.076 120.268 120.200 -0.013 0.000 2.285 20 E HA -0.088 4.260 4.350 -0.004 0.000 0.194 20 E C 1.538 178.132 176.600 -0.010 0.000 0.997 20 E CA 0.574 56.967 56.400 -0.011 0.000 0.845 20 E CB -0.397 29.298 29.700 -0.008 0.000 0.782 20 E HN 0.313 nan 8.360 nan 0.000 0.491 21 V N -2.389 117.519 119.914 -0.009 0.000 3.647 21 V HA 0.503 4.621 4.120 -0.004 0.000 0.279 21 V C 1.344 177.432 176.094 -0.010 0.000 1.314 21 V CA 0.142 62.438 62.300 -0.007 0.000 1.125 21 V CB -0.335 31.485 31.823 -0.004 0.000 0.907 21 V HN 0.275 nan 8.190 nan 0.000 0.434 22 G N 0.207 108.998 108.800 -0.015 0.000 2.132 22 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.234 22 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.234 22 G C -0.046 174.839 174.900 -0.025 0.000 0.989 22 G CA -0.003 45.084 45.100 -0.021 0.000 0.676 22 G HN 0.721 nan 8.290 nan 0.000 0.522 23 V N 0.954 120.855 119.914 -0.021 0.000 2.439 23 V HA 0.516 4.634 4.120 -0.004 0.000 0.282 23 V C 1.129 177.203 176.094 -0.032 0.000 1.039 23 V CA -0.858 61.429 62.300 -0.020 0.000 0.913 23 V CB 1.809 33.629 31.823 -0.006 0.000 0.983 23 V HN 0.254 nan 8.190 nan 0.000 0.460 24 V N 4.190 124.077 119.914 -0.045 0.000 2.572 24 V HA 0.098 4.216 4.120 -0.004 0.000 0.291 24 V C 0.294 176.376 176.094 -0.020 0.000 1.039 24 V CA -0.034 62.229 62.300 -0.062 0.000 1.055 24 V CB 0.550 32.311 31.823 -0.105 0.000 0.969 24 V HN 1.033 nan 8.190 nan 0.000 0.482 25 C N 6.292 125.583 119.300 -0.016 0.000 2.435 25 C HA 0.650 5.108 4.460 -0.004 0.000 0.333 25 C C -0.113 174.892 174.990 0.024 0.000 1.202 25 C CA -0.917 58.106 59.018 0.009 0.000 1.830 25 C CB 0.905 28.646 27.740 0.002 0.000 2.326 25 C HN 0.610 nan 8.230 nan 0.000 0.507 26 I N 2.340 122.937 120.570 0.044 0.000 2.404 26 I HA 0.396 4.564 4.170 -0.004 0.000 0.293 26 I C 0.927 177.068 176.117 0.040 0.000 0.992 26 I CA -0.091 61.242 61.300 0.056 0.000 1.149 26 I CB 0.818 38.868 38.000 0.083 0.000 1.315 26 I HN 0.997 nan 8.210 nan 0.000 0.446 27 A N 4.783 127.618 122.820 0.026 0.000 2.748 27 A HA -0.126 4.192 4.320 -0.004 0.000 0.297 27 A C 1.439 179.016 177.584 -0.012 0.000 1.508 27 A CA 1.407 53.443 52.037 -0.003 0.000 0.799 27 A CB -1.862 17.138 19.000 -0.000 0.000 1.011 27 A HN 2.056 nan 8.150 nan 0.000 0.500 28 G N -2.784 106.014 108.800 -0.004 0.000 2.195 28 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.246 28 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.246 28 G C 0.093 174.997 174.900 0.008 0.000 0.984 28 G CA 0.307 45.403 45.100 -0.006 0.000 0.633 28 G HN 1.440 nan 8.290 nan 0.000 0.525 29 I N 2.320 122.903 120.570 0.022 0.000 2.321 29 I HA 0.348 4.516 4.170 -0.004 0.000 0.291 29 I C -2.155 173.984 176.117 0.036 0.000 0.998 29 I CA -2.548 58.773 61.300 0.036 0.000 1.227 29 I CB 1.843 39.878 38.000 0.060 0.000 1.368 29 I HN -0.181 nan 8.210 nan 0.000 0.466 30 P HA -0.020 nan 4.420 nan 0.000 0.264 30 P C 0.580 177.905 177.300 0.042 0.000 1.193 30 P CA -0.260 62.855 63.100 0.026 0.000 0.763 30 P CB 0.561 32.272 31.700 0.018 0.000 0.810 31 L N 3.381 124.628 121.223 0.040 0.000 2.127 31 L HA -0.158 4.180 4.340 -0.004 0.000 0.211 31 L C 2.401 179.303 176.870 0.053 0.000 1.089 31 L CA 2.393 57.264 54.840 0.053 0.000 0.757 31 L CB -2.089 39.999 42.059 0.049 0.000 0.899 31 L HN 0.449 nan 8.230 nan 0.000 0.434 32 T N -3.300 111.277 114.554 0.039 0.000 2.720 32 T HA -0.328 4.020 4.350 -0.004 0.000 0.268 32 T C 1.791 176.512 174.700 0.033 0.000 1.037 32 T CA 1.574 63.694 62.100 0.034 0.000 1.144 32 T CB -0.491 68.390 68.868 0.022 0.000 0.864 32 T HN 0.433 nan 8.240 nan 0.000 0.444 33 Q N 0.615 120.435 119.800 0.033 0.000 2.124 33 Q HA -0.017 4.320 4.340 -0.004 0.000 0.202 33 Q C 2.383 178.409 176.000 0.044 0.000 0.977 33 Q CA 1.120 56.938 55.803 0.024 0.000 0.850 33 Q CB -0.359 28.394 28.738 0.025 0.000 0.901 33 Q HN 0.630 nan 8.270 nan 0.000 0.429 34 L N -0.001 121.282 121.223 0.100 0.000 2.056 34 L HA -0.126 4.212 4.340 -0.004 0.000 0.207 34 L C 2.564 179.546 176.870 0.188 0.000 1.078 34 L CA 0.970 55.935 54.840 0.209 0.000 0.749 34 L CB -0.575 41.605 42.059 0.201 0.000 0.901 34 L HN 0.286 nan 8.230 nan 0.000 0.433 35 A N -1.038 121.846 122.820 0.106 0.000 1.930 35 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 35 A C 2.273 179.889 177.584 0.053 0.000 1.175 35 A CA 1.084 53.173 52.037 0.085 0.000 0.627 35 A CB -0.327 18.710 19.000 0.062 0.000 0.815 35 A HN 0.315 nan 8.150 nan 0.000 0.443 36 Q N -0.313 119.500 119.800 0.021 0.000 2.020 36 Q HA -0.199 4.139 4.340 -0.004 0.000 0.202 36 Q C 2.012 177.971 176.000 -0.068 0.000 0.982 36 Q CA 2.103 57.897 55.803 -0.015 0.000 0.838 36 Q CB -0.356 28.369 28.738 -0.022 0.000 0.899 36 Q HN 0.895 nan 8.270 nan 0.000 0.423 37 E N -1.355 118.754 120.200 -0.151 0.000 2.107 37 E HA -0.138 4.210 4.350 -0.004 0.000 0.191 37 E C 1.029 177.368 176.600 -0.435 0.000 0.982 37 E CA 0.805 56.977 56.400 -0.380 0.000 0.809 37 E CB 0.080 29.408 29.700 -0.620 0.000 0.756 37 E HN 0.408 nan 8.360 nan 0.000 0.459 38 Y N -0.634 119.683 120.300 0.029 0.000 2.430 38 Y HA 0.330 4.878 4.550 -0.004 0.000 0.248 38 Y C 0.877 176.798 175.900 0.035 0.000 1.108 38 Y CA -0.072 58.048 58.100 0.034 0.000 1.264 38 Y CB 1.554 40.037 38.460 0.038 0.000 1.172 38 Y HN 0.192 nan 8.280 nan 0.000 0.520 39 G N 1.091 109.977 108.800 0.142 0.000 2.795 39 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.664 39 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.664 39 G C -0.346 174.615 174.900 0.101 0.000 1.381 39 G CA -0.381 44.781 45.100 0.103 0.000 0.853 39 G HN 0.361 nan 8.290 nan 0.000 0.545 40 T N -1.172 113.428 114.554 0.076 0.000 2.916 40 T HA 0.822 5.170 4.350 -0.004 0.000 0.292 40 T C -2.847 171.896 174.700 0.071 0.000 1.055 40 T CA -1.351 60.783 62.100 0.056 0.000 1.009 40 T CB 2.520 71.425 68.868 0.062 0.000 1.118 40 T HN 0.595 nan 8.240 nan 0.000 0.497 41 P HA 0.531 nan 4.420 nan 0.000 0.272 41 P C -1.245 175.995 177.300 -0.100 0.000 1.230 41 P CA -0.650 62.404 63.100 -0.076 0.000 0.788 41 P CB 0.353 31.993 31.700 -0.100 0.000 0.949 42 L N 1.700 122.781 121.223 -0.236 0.000 2.505 42 L HA 0.472 4.810 4.340 -0.004 0.000 0.266 42 L C -1.461 175.261 176.870 -0.246 0.000 0.954 42 L CA -0.478 54.292 54.840 -0.118 0.000 0.852 42 L CB 0.928 42.972 42.059 -0.025 0.000 1.282 42 L HN 0.106 nan 8.230 nan 0.000 0.403 43 F N 4.909 124.797 119.950 -0.103 0.000 2.471 43 F HA 0.400 4.925 4.527 -0.004 0.000 0.365 43 F C 0.299 176.029 175.800 -0.118 0.000 1.095 43 F CA -0.054 57.869 58.000 -0.127 0.000 1.174 43 F CB 0.939 39.841 39.000 -0.164 0.000 1.105 43 F HN 0.127 nan 8.300 nan 0.000 0.535 44 V N 6.233 126.180 119.914 0.055 0.000 2.328 44 V HA 0.330 4.448 4.120 -0.004 0.000 0.278 44 V C 0.153 176.292 176.094 0.075 0.000 1.021 44 V CA -0.729 61.598 62.300 0.044 0.000 0.838 44 V CB 1.149 32.996 31.823 0.041 0.000 0.999 44 V HN 0.489 nan 8.190 nan 0.000 0.447 45 I N 3.867 124.487 120.570 0.083 0.000 2.321 45 I HA 0.296 4.464 4.170 -0.004 0.000 0.291 45 I C -0.007 176.198 176.117 0.148 0.000 0.998 45 I CA -0.330 61.050 61.300 0.134 0.000 1.227 45 I CB 1.373 39.480 38.000 0.179 0.000 1.368 45 I HN 0.518 nan 8.210 nan 0.000 0.466 46 D N 6.656 127.142 120.400 0.143 0.000 2.402 46 D HA -0.013 4.624 4.640 -0.004 0.000 0.235 46 D C 0.997 177.358 176.300 0.102 0.000 1.226 46 D CA 0.173 54.241 54.000 0.113 0.000 0.918 46 D CB 0.820 41.683 40.800 0.105 0.000 1.043 46 D HN 0.633 nan 8.370 nan 0.000 0.506 47 E N 2.871 123.085 120.200 0.024 0.000 2.077 47 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 47 E C 0.998 177.483 176.600 -0.191 0.000 0.989 47 E CA 1.172 57.407 56.400 -0.275 0.000 0.800 47 E CB 0.160 29.554 29.700 -0.510 0.000 0.746 47 E HN 0.549 nan 8.360 nan 0.000 0.452 48 D N 0.523 120.928 120.400 0.008 0.000 2.144 48 D HA -0.220 4.418 4.640 -0.004 0.000 0.199 48 D C 1.861 178.181 176.300 0.033 0.000 0.984 48 D CA 1.531 55.553 54.000 0.037 0.000 0.834 48 D CB -0.246 40.599 40.800 0.074 0.000 0.955 48 D HN 0.198 nan 8.370 nan 0.000 0.465 49 D N -0.638 119.798 120.400 0.059 0.000 2.092 49 D HA -0.235 4.402 4.640 -0.004 0.000 0.193 49 D C 2.023 178.383 176.300 0.100 0.000 0.994 49 D CA 0.885 54.929 54.000 0.073 0.000 0.828 49 D CB -0.580 40.272 40.800 0.087 0.000 0.963 49 D HN 0.373 nan 8.370 nan 0.000 0.450 50 F N 1.404 121.340 119.950 -0.023 0.000 2.095 50 F HA -0.177 4.349 4.527 -0.003 0.000 0.298 50 F C 2.738 178.513 175.800 -0.041 0.000 1.104 50 F CA 1.633 59.635 58.000 0.003 0.000 1.232 50 F CB -0.065 38.991 39.000 0.093 0.000 0.987 50 F HN -0.134 nan 8.300 nan 0.000 0.475 51 R N -0.190 120.457 120.500 0.245 0.000 2.081 51 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 51 R C 2.435 178.759 176.300 0.039 0.000 1.131 51 R CA 1.504 57.667 56.100 0.105 0.000 0.960 51 R CB -0.862 29.396 30.300 -0.070 0.000 0.856 51 R HN 0.240 nan 8.270 nan 0.000 0.436 52 S N 0.518 116.231 115.700 0.023 0.000 2.380 52 S HA -0.188 4.280 4.470 -0.004 0.000 0.229 52 S C 1.852 176.450 174.600 -0.003 0.000 1.043 52 S CA 1.492 59.699 58.200 0.011 0.000 1.038 52 S CB -0.149 63.059 63.200 0.014 0.000 0.872 52 S HN 0.328 nan 8.310 nan 0.000 0.456 53 R N -0.306 120.173 120.500 -0.035 0.000 2.115 53 R HA 0.021 4.359 4.340 -0.004 0.000 0.226 53 R C 2.528 178.794 176.300 -0.057 0.000 1.100 53 R CA 1.255 57.317 56.100 -0.062 0.000 0.980 53 R CB -0.532 29.694 30.300 -0.124 0.000 0.875 53 R HN 0.408 nan 8.270 nan 0.000 0.445 54 C N 0.177 119.434 119.300 -0.072 0.000 2.432 54 C HA -0.075 4.383 4.460 -0.004 0.000 0.277 54 C C 2.523 177.532 174.990 0.032 0.000 1.249 54 C CA 0.792 59.800 59.018 -0.017 0.000 1.725 54 C CB -0.759 27.004 27.740 0.038 0.000 2.028 54 C HN 0.458 nan 8.230 nan 0.000 0.477 55 R N 0.753 121.271 120.500 0.029 0.000 2.075 55 R HA -0.097 4.241 4.340 -0.004 0.000 0.232 55 R C 2.052 178.376 176.300 0.040 0.000 1.126 55 R CA 1.341 57.463 56.100 0.036 0.000 0.963 55 R CB -0.287 30.029 30.300 0.025 0.000 0.858 55 R HN 0.648 nan 8.270 nan 0.000 0.435 56 E N -0.425 119.794 120.200 0.033 0.000 2.107 56 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 56 E C 1.777 178.417 176.600 0.067 0.000 0.982 56 E CA 1.499 57.920 56.400 0.035 0.000 0.809 56 E CB 0.081 29.794 29.700 0.023 0.000 0.756 56 E HN 0.270 nan 8.360 nan 0.000 0.459 57 T N 0.914 115.524 114.554 0.094 0.000 2.770 57 T HA -0.109 4.239 4.350 -0.004 0.000 0.263 57 T C 2.067 176.913 174.700 0.244 0.000 1.039 57 T CA 1.063 63.275 62.100 0.188 0.000 1.142 57 T CB -0.266 68.679 68.868 0.129 0.000 0.868 57 T HN 0.233 nan 8.240 nan 0.000 0.435 58 A N 1.763 124.673 122.820 0.150 0.000 1.892 58 A HA 0.016 4.334 4.320 -0.004 0.000 0.218 58 A C 2.655 180.316 177.584 0.128 0.000 1.188 58 A CA 2.116 54.237 52.037 0.141 0.000 0.631 58 A CB -1.237 17.822 19.000 0.098 0.000 0.822 58 A HN 0.523 nan 8.150 nan 0.000 0.447 59 A N -0.361 122.510 122.820 0.084 0.000 1.873 59 A HA 0.181 4.499 4.320 -0.004 0.000 0.215 59 A C 2.538 180.133 177.584 0.018 0.000 1.186 59 A CA 2.153 54.217 52.037 0.044 0.000 0.616 59 A CB -1.109 17.904 19.000 0.022 0.000 0.823 59 A HN 1.158 nan 8.150 nan 0.000 0.442 60 A N -1.314 121.513 122.820 0.012 0.000 1.940 60 A HA -0.037 4.281 4.320 -0.004 0.000 0.219 60 A C 1.644 179.039 177.584 -0.316 0.000 1.176 60 A CA 1.502 53.449 52.037 -0.149 0.000 0.631 60 A CB -0.658 18.246 19.000 -0.160 0.000 0.814 60 A HN 0.497 nan 8.150 nan 0.000 0.446 61 F N -1.134 118.807 119.950 -0.016 0.000 2.660 61 F HA 0.386 4.911 4.527 -0.004 0.000 0.302 61 F C 1.829 177.624 175.800 -0.007 0.000 1.103 61 F CA 0.644 58.632 58.000 -0.020 0.000 1.340 61 F CB 0.400 39.386 39.000 -0.024 0.000 1.048 61 F HN 0.395 nan 8.300 nan 0.000 0.551 62 G N -0.153 108.705 108.800 0.097 0.000 2.284 62 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.230 62 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.230 62 G C 0.342 175.288 174.900 0.076 0.000 1.021 62 G CA 0.131 45.269 45.100 0.063 0.000 0.619 62 G HN 0.590 nan 8.290 nan 0.000 0.510 63 S N -1.758 114.008 115.700 0.111 0.000 2.580 63 S HA 0.550 5.018 4.470 -0.004 0.000 0.281 63 S C 1.090 175.761 174.600 0.118 0.000 1.129 63 S CA 0.705 58.963 58.200 0.096 0.000 0.862 63 S CB 0.724 63.975 63.200 0.084 0.000 1.090 63 S HN 1.617 nan 8.310 nan 0.000 0.451 64 G N 1.800 110.662 108.800 0.104 0.000 2.448 64 G HA2 0.059 4.017 3.960 -0.004 0.000 0.219 64 G HA3 0.059 4.017 3.960 -0.004 0.000 0.219 64 G C 1.520 176.502 174.900 0.137 0.000 1.127 64 G CA 1.058 46.228 45.100 0.116 0.000 0.766 64 G HN 1.230 nan 8.290 nan 0.000 0.552 65 A N 1.015 123.909 122.820 0.124 0.000 2.024 65 A HA -0.067 4.250 4.320 -0.004 0.000 0.220 65 A C 1.995 179.705 177.584 0.210 0.000 1.164 65 A CA 1.534 53.658 52.037 0.144 0.000 0.643 65 A CB -0.411 18.656 19.000 0.111 0.000 0.806 65 A HN 0.530 nan 8.150 nan 0.000 0.451 66 N N -1.105 117.692 118.700 0.160 0.000 2.336 66 N HA 0.186 4.924 4.740 -0.004 0.000 0.189 66 N C -0.887 174.625 175.510 0.004 0.000 1.113 66 N CA -0.100 53.004 53.050 0.091 0.000 0.858 66 N CB 0.779 39.323 38.487 0.095 0.000 0.970 66 N HN 0.209 nan 8.380 nan 0.000 0.471 67 V N 1.414 121.410 119.914 0.137 0.000 2.378 67 V HA 0.197 4.315 4.120 -0.004 0.000 0.288 67 V C -0.693 175.578 176.094 0.296 0.000 1.016 67 V CA -0.725 61.614 62.300 0.065 0.000 0.840 67 V CB 1.060 32.903 31.823 0.033 0.000 0.994 67 V HN 0.233 nan 8.190 nan 0.000 0.431 68 H N 4.365 123.437 119.070 0.003 0.000 2.623 68 H HA 0.280 4.834 4.556 -0.003 0.000 0.299 68 H C -0.927 174.445 175.328 0.072 0.000 1.052 68 H CA -0.702 55.378 56.048 0.052 0.000 1.231 68 H CB 1.305 31.086 29.762 0.032 0.000 1.389 68 H HN 0.693 nan 8.280 nan 0.000 0.469 69 Y N 2.881 123.231 120.300 0.083 0.000 2.544 69 Y HA 0.138 4.685 4.550 -0.004 0.000 0.330 69 Y C -0.123 175.779 175.900 0.003 0.000 1.136 69 Y CA -1.067 57.051 58.100 0.030 0.000 1.417 69 Y CB 0.337 38.820 38.460 0.038 0.000 1.229 69 Y HN 0.660 nan 8.280 nan 0.000 0.532 70 A N 7.321 129.804 122.820 -0.562 0.000 2.544 70 A HA 0.582 4.900 4.320 -0.004 0.000 0.301 70 A C 0.602 177.587 177.584 -0.999 0.000 1.368 70 A CA -0.035 51.655 52.037 -0.579 0.000 1.045 70 A CB -1.217 17.599 19.000 -0.306 0.000 1.129 70 A HN 1.114 nan 8.150 nan 0.000 0.540 74 F N -0.406 119.460 119.950 -0.139 0.000 2.656 74 F HA 0.556 5.081 4.527 -0.003 0.000 0.317 74 F C -2.517 173.321 175.800 0.064 0.000 1.016 74 F CA -0.889 57.110 58.000 -0.002 0.000 1.097 74 F CB 0.787 39.809 39.000 0.036 0.000 1.360 74 F HN 0.411 nan 8.300 nan 0.000 0.593 75 L N 7.455 128.285 121.223 -0.655 0.000 2.422 75 L HA 0.950 5.288 4.340 -0.004 0.000 0.264 75 L C -1.184 175.235 176.870 -0.752 0.000 0.984 75 L CA -0.344 54.136 54.840 -0.600 0.000 0.819 75 L CB 1.885 43.785 42.059 -0.264 0.000 1.330 75 L HN 1.028 nan 8.230 nan 0.000 0.410 76 C N 0.098 119.006 119.300 -0.653 0.000 3.295 76 C HA 0.535 4.993 4.460 -0.004 0.000 0.341 76 C C 1.404 176.190 174.990 -0.340 0.000 1.418 76 C CA -0.028 58.721 59.018 -0.448 0.000 1.240 76 C CB 0.999 28.443 27.740 -0.493 0.000 1.562 76 C HN 0.793 nan 8.230 nan 0.000 0.457 77 S N 0.195 115.770 115.700 -0.209 0.000 2.383 77 S HA -0.194 4.274 4.470 -0.004 0.000 0.229 77 S C 1.610 176.070 174.600 -0.234 0.000 1.030 77 S CA 2.276 60.397 58.200 -0.132 0.000 1.002 77 S CB -0.383 62.818 63.200 0.001 0.000 0.829 77 S HN 0.935 nan 8.310 nan 0.000 0.467 78 E N 1.349 121.334 120.200 -0.360 0.000 2.047 78 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 78 E C 1.894 177.917 176.600 -0.963 0.000 0.987 78 E CA 1.078 57.157 56.400 -0.534 0.000 0.799 78 E CB -0.430 28.956 29.700 -0.523 0.000 0.752 78 E HN 0.235 nan 8.360 nan 0.000 0.449 79 V N 0.866 120.187 119.914 -0.988 0.000 2.343 79 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 79 V C 2.371 178.241 176.094 -0.373 0.000 1.051 79 V CA 1.758 63.489 62.300 -0.949 0.000 1.036 79 V CB -0.934 30.433 31.823 -0.760 0.000 0.654 79 V HN 0.477 nan 8.190 nan 0.000 0.451 80 A N -0.221 122.462 122.820 -0.229 0.000 1.948 80 A HA -0.278 4.040 4.320 -0.004 0.000 0.220 80 A C 2.365 180.060 177.584 0.186 0.000 1.177 80 A CA 2.075 54.118 52.037 0.011 0.000 0.636 80 A CB -0.520 18.487 19.000 0.012 0.000 0.815 80 A HN 0.521 nan 8.150 nan 0.000 0.449 81 R N -1.684 118.832 120.500 0.026 0.000 2.075 81 R HA -0.170 4.168 4.340 -0.004 0.000 0.232 81 R C 2.043 178.479 176.300 0.226 0.000 1.126 81 R CA 1.527 57.683 56.100 0.094 0.000 0.963 81 R CB -0.326 29.993 30.300 0.031 0.000 0.858 81 R HN 0.740 nan 8.270 nan 0.000 0.435 82 W N 0.955 122.226 121.300 -0.049 0.000 2.333 82 W HA -0.149 4.509 4.660 -0.004 0.000 0.316 82 W C 1.974 178.541 176.519 0.080 0.000 1.215 82 W CA 0.341 57.654 57.345 -0.054 0.000 1.278 82 W CB -0.877 28.433 29.460 -0.250 0.000 1.154 82 W HN 0.039 nan 8.180 nan 0.000 0.486 83 I N -0.105 120.700 120.570 0.391 0.000 2.286 83 I HA -0.271 3.897 4.170 -0.004 0.000 0.248 83 I C 2.551 178.899 176.117 0.386 0.000 1.115 83 I CA 1.849 63.380 61.300 0.385 0.000 1.392 83 I CB -1.895 36.324 38.000 0.366 0.000 1.065 83 I HN -0.002 nan 8.210 nan 0.000 0.418 84 S N 0.631 116.558 115.700 0.379 0.000 2.356 84 S HA -0.222 4.246 4.470 -0.004 0.000 0.223 84 S C 1.921 176.529 174.600 0.012 0.000 1.032 84 S CA 1.692 59.906 58.200 0.024 0.000 1.005 84 S CB -0.098 62.996 63.200 -0.177 0.000 0.867 84 S HN 0.478 nan 8.310 nan 0.000 0.449 85 E N 0.212 120.455 120.200 0.070 0.000 2.106 85 E HA -0.083 4.265 4.350 -0.004 0.000 0.192 85 E C 1.911 178.541 176.600 0.049 0.000 0.984 85 E CA 1.064 57.489 56.400 0.041 0.000 0.806 85 E CB -0.022 29.707 29.700 0.047 0.000 0.750 85 E HN 0.442 nan 8.360 nan 0.000 0.458 86 E N -0.527 119.731 120.200 0.096 0.000 2.511 86 E HA -0.021 4.327 4.350 -0.004 0.000 0.196 86 E C 1.144 177.795 176.600 0.085 0.000 1.066 86 E CA 0.709 57.163 56.400 0.090 0.000 0.871 86 E CB 0.410 30.186 29.700 0.126 0.000 0.863 86 E HN 0.393 nan 8.360 nan 0.000 0.520 87 G N 1.172 110.020 108.800 0.080 0.000 2.148 87 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.254 87 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.254 87 G C 0.362 175.327 174.900 0.108 0.000 0.981 87 G CA 0.549 45.688 45.100 0.066 0.000 0.670 87 G HN 0.225 nan 8.290 nan 0.000 0.528 88 L N -0.842 120.480 121.223 0.165 0.000 2.454 88 L HA 0.642 4.980 4.340 -0.004 0.000 0.256 88 L C 1.317 178.350 176.870 0.271 0.000 1.136 88 L CA -1.212 53.747 54.840 0.199 0.000 0.804 88 L CB 0.383 42.564 42.059 0.203 0.000 1.181 88 L HN 0.173 nan 8.230 nan 0.000 0.469 89 C N 0.777 120.193 119.300 0.192 0.000 2.345 89 C HA 0.659 5.117 4.460 -0.004 0.000 0.369 89 C C 0.079 175.112 174.990 0.072 0.000 1.273 89 C CA -0.434 58.653 59.018 0.115 0.000 2.310 89 C CB 1.254 28.768 27.740 -0.377 0.000 2.219 89 C HN 0.538 nan 8.230 nan 0.000 0.587 90 L N 1.684 122.835 121.223 -0.120 0.000 2.409 90 L HA 0.515 4.853 4.340 -0.004 0.000 0.272 90 L C -1.308 175.448 176.870 -0.191 0.000 0.980 90 L CA 0.150 54.820 54.840 -0.283 0.000 0.826 90 L CB 1.256 42.753 42.059 -0.937 0.000 1.268 90 L HN 0.577 nan 8.230 nan 0.000 0.407 91 D N 3.761 124.101 120.400 -0.100 0.000 2.232 91 D HA 0.557 5.195 4.640 -0.004 0.000 0.242 91 D C -0.462 175.790 176.300 -0.080 0.000 1.093 91 D CA 0.196 54.188 54.000 -0.015 0.000 0.845 91 D CB 1.801 42.657 40.800 0.093 0.000 1.124 91 D HN 0.386 nan 8.370 nan 0.000 0.467 92 V N -0.479 119.410 119.914 -0.042 0.000 2.864 92 V HA 0.539 4.657 4.120 -0.004 0.000 0.314 92 V C 0.415 176.508 176.094 -0.002 0.000 1.073 92 V CA -0.750 61.514 62.300 -0.059 0.000 0.956 92 V CB 1.539 33.313 31.823 -0.081 0.000 1.023 92 V HN 0.698 nan 8.190 nan 0.000 0.435 93 C N 1.953 121.248 119.300 -0.009 0.000 2.553 93 C HA 0.513 4.971 4.460 -0.004 0.000 0.447 93 C C 1.185 176.189 174.990 0.023 0.000 1.351 93 C CA 1.292 60.325 59.018 0.025 0.000 2.354 93 C CB -0.111 27.636 27.740 0.012 0.000 2.905 93 C HN 1.254 nan 8.230 nan 0.000 0.554 94 T N -2.780 111.777 114.554 0.005 0.000 2.693 94 T HA 0.534 4.882 4.350 -0.004 0.000 0.278 94 T C 1.205 175.900 174.700 -0.008 0.000 0.994 94 T CA 0.477 62.580 62.100 0.005 0.000 1.033 94 T CB 0.627 69.500 68.868 0.008 0.000 1.342 94 T HN 0.247 nan 8.240 nan 0.000 0.538 95 G N -0.337 108.459 108.800 -0.007 0.000 2.422 95 G HA2 0.130 4.088 3.960 -0.004 0.000 0.218 95 G HA3 0.130 4.088 3.960 -0.004 0.000 0.218 95 G C 1.452 176.342 174.900 -0.017 0.000 1.140 95 G CA 0.707 45.800 45.100 -0.011 0.000 0.775 95 G HN 1.026 nan 8.290 nan 0.000 0.545 96 G N 0.421 109.210 108.800 -0.019 0.000 2.408 96 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.217 96 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.217 96 G C 1.584 176.462 174.900 -0.037 0.000 1.150 96 G CA 0.948 46.032 45.100 -0.027 0.000 0.776 96 G HN 0.508 nan 8.290 nan 0.000 0.542 97 E N -0.481 119.696 120.200 -0.040 0.000 2.072 97 E HA -0.056 4.292 4.350 -0.004 0.000 0.191 97 E C 2.371 178.936 176.600 -0.059 0.000 0.985 97 E CA 0.505 56.869 56.400 -0.059 0.000 0.801 97 E CB -0.134 29.527 29.700 -0.066 0.000 0.750 97 E HN 0.316 nan 8.360 nan 0.000 0.452 98 L N 1.181 122.379 121.223 -0.042 0.000 1.989 98 L HA -0.171 4.167 4.340 -0.004 0.000 0.211 98 L C 2.237 179.101 176.870 -0.011 0.000 1.071 98 L CA 2.264 57.087 54.840 -0.030 0.000 0.749 98 L CB -0.772 41.276 42.059 -0.019 0.000 0.890 98 L HN 0.042 nan 8.230 nan 0.000 0.431 99 A N -1.275 121.540 122.820 -0.009 0.000 1.940 99 A HA -0.155 4.163 4.320 -0.004 0.000 0.219 99 A C 2.263 179.861 177.584 0.023 0.000 1.176 99 A CA 2.008 54.049 52.037 0.006 0.000 0.631 99 A CB -1.109 17.886 19.000 -0.008 0.000 0.814 99 A HN 0.357 nan 8.150 nan 0.000 0.446 100 V N -0.303 119.605 119.914 -0.010 0.000 2.358 100 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 100 V C 3.046 179.159 176.094 0.031 0.000 1.047 100 V CA 1.805 64.102 62.300 -0.006 0.000 1.035 100 V CB -1.208 30.576 31.823 -0.065 0.000 0.658 100 V HN 0.619 nan 8.190 nan 0.000 0.452 101 A N -0.135 122.682 122.820 -0.005 0.000 1.883 101 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 101 A C 2.098 179.743 177.584 0.102 0.000 1.186 101 A CA 1.792 53.840 52.037 0.019 0.000 0.624 101 A CB -0.544 18.417 19.000 -0.064 0.000 0.822 101 A HN 0.401 nan 8.150 nan 0.000 0.444 102 L N -0.702 120.571 121.223 0.084 0.000 2.093 102 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 102 L C 2.366 179.284 176.870 0.080 0.000 1.085 102 L CA 2.005 56.895 54.840 0.083 0.000 0.755 102 L CB -1.483 40.612 42.059 0.060 0.000 0.904 102 L HN 0.650 nan 8.230 nan 0.000 0.435 103 H N -0.084 118.988 119.070 0.004 0.000 2.390 103 H HA -0.138 4.416 4.556 -0.004 0.000 0.298 103 H C 1.497 176.823 175.328 -0.003 0.000 1.106 103 H CA 1.428 57.472 56.048 -0.007 0.000 1.297 103 H CB 0.508 30.257 29.762 -0.021 0.000 1.375 103 H HN 0.302 nan 8.280 nan 0.000 0.509 104 A N 0.103 122.932 122.820 0.015 0.000 2.302 104 A HA 0.127 4.445 4.320 -0.004 0.000 0.219 104 A C 1.080 178.658 177.584 -0.011 0.000 1.243 104 A CA 0.586 52.608 52.037 -0.025 0.000 0.856 104 A CB -0.182 18.842 19.000 0.040 0.000 0.893 104 A HN 0.421 nan 8.150 nan 0.000 0.491 105 S N -1.385 114.303 115.700 -0.019 0.000 3.521 105 S HA -0.227 4.241 4.470 -0.004 0.000 0.362 105 S C -0.023 174.592 174.600 0.025 0.000 1.044 105 S CA 0.735 58.930 58.200 -0.009 0.000 1.091 105 S CB -2.314 60.853 63.200 -0.055 0.000 0.908 105 S HN 0.713 nan 8.310 nan 0.000 0.473 106 F N 2.896 122.828 119.950 -0.031 0.000 2.538 106 F HA 0.357 4.882 4.527 -0.004 0.000 0.371 106 F C -1.999 173.791 175.800 -0.017 0.000 1.087 106 F CA -1.915 56.074 58.000 -0.018 0.000 1.250 106 F CB 0.382 39.376 39.000 -0.010 0.000 1.110 106 F HN -0.067 nan 8.300 nan 0.000 0.570 107 P HA 0.089 nan 4.420 nan 0.000 0.264 107 P C -2.193 175.134 177.300 0.046 0.000 1.229 107 P CA -0.936 62.062 63.100 -0.170 0.000 0.780 107 P CB 0.486 32.014 31.700 -0.286 0.000 0.808 108 P HA -0.200 nan 4.420 nan 0.000 0.219 108 P C 1.325 178.666 177.300 0.068 0.000 1.146 108 P CA 1.286 64.444 63.100 0.097 0.000 0.808 108 P CB -0.151 31.574 31.700 0.041 0.000 0.779 109 E N 0.548 120.766 120.200 0.029 0.000 2.338 109 E HA -0.164 4.183 4.350 -0.004 0.000 0.197 109 E C 1.270 177.903 176.600 0.055 0.000 1.007 109 E CA 0.952 57.357 56.400 0.009 0.000 0.849 109 E CB -0.502 29.190 29.700 -0.014 0.000 0.774 109 E HN 0.271 nan 8.360 nan 0.000 0.506 110 R N 0.439 121.008 120.500 0.113 0.000 2.466 110 R HA 0.398 4.736 4.340 -0.004 0.000 0.279 110 R C 0.149 176.585 176.300 0.226 0.000 0.976 110 R CA -0.135 56.071 56.100 0.177 0.000 1.081 110 R CB 0.384 30.794 30.300 0.183 0.000 1.215 110 R HN 0.142 nan 8.270 nan 0.000 0.546 111 I N 0.323 120.987 120.570 0.157 0.000 2.412 111 I HA 0.255 4.423 4.170 -0.004 0.000 0.296 111 I C -0.087 176.041 176.117 0.018 0.000 0.987 111 I CA -0.466 60.867 61.300 0.054 0.000 1.180 111 I CB 2.218 40.249 38.000 0.052 0.000 1.340 111 I HN -0.113 nan 8.210 nan 0.000 0.455 112 T N 6.365 120.902 114.554 -0.029 0.000 2.841 112 T HA 0.467 4.815 4.350 -0.004 0.000 0.283 112 T C -0.730 173.915 174.700 -0.090 0.000 1.000 112 T CA -0.444 61.633 62.100 -0.038 0.000 0.977 112 T CB 1.851 70.697 68.868 -0.036 0.000 0.979 112 T HN 0.204 nan 8.240 nan 0.000 0.446 113 L N 4.338 125.482 121.223 -0.130 0.000 2.282 113 L HA 0.476 4.813 4.340 -0.004 0.000 0.288 113 L C -0.434 176.304 176.870 -0.220 0.000 1.033 113 L CA -0.135 54.636 54.840 -0.115 0.000 0.807 113 L CB 0.323 42.343 42.059 -0.066 0.000 1.209 113 L HN 0.643 nan 8.230 nan 0.000 0.423 114 H N 3.011 122.033 119.070 -0.081 0.000 2.737 114 H HA 0.881 5.435 4.556 -0.003 0.000 0.358 114 H C -0.271 175.033 175.328 -0.041 0.000 1.187 114 H CA -0.281 55.702 56.048 -0.108 0.000 1.221 114 H CB 2.202 31.862 29.762 -0.170 0.000 1.799 114 H HN 0.762 nan 8.280 nan 0.000 0.568 115 G N 0.442 109.343 108.800 0.167 0.000 2.312 115 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.322 115 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.322 115 G C 0.218 175.248 174.900 0.217 0.000 1.645 115 G CA -0.252 44.962 45.100 0.190 0.000 0.919 115 G HN 0.750 nan 8.290 nan 0.000 0.699 116 N N 0.037 118.910 118.700 0.289 0.000 2.457 116 N HA -0.035 4.703 4.740 -0.004 0.000 0.180 116 N C 0.766 176.313 175.510 0.060 0.000 1.050 116 N CA 1.102 54.252 53.050 0.167 0.000 0.906 116 N CB 0.325 38.793 38.487 -0.031 0.000 0.968 116 N HN 0.508 nan 8.380 nan 0.000 0.445 117 N N -0.052 118.679 118.700 0.052 0.000 2.651 117 N HA 0.077 4.815 4.740 -0.004 0.000 0.277 117 N C -1.376 174.148 175.510 0.023 0.000 1.787 117 N CA -0.390 52.673 53.050 0.022 0.000 0.818 117 N CB 0.297 38.783 38.487 -0.001 0.000 1.316 117 N HN 0.088 nan 8.380 nan 0.000 0.503 118 K N 1.323 121.740 120.400 0.028 0.000 2.416 118 K HA 0.065 4.383 4.320 -0.004 0.000 0.283 118 K C 0.682 177.288 176.600 0.009 0.000 1.037 118 K CA -0.021 56.277 56.287 0.018 0.000 0.995 118 K CB 0.811 33.320 32.500 0.015 0.000 0.938 118 K HN 0.373 nan 8.250 nan 0.000 0.475 119 S N 1.164 116.867 115.700 0.005 0.000 2.614 119 S HA 0.040 4.508 4.470 -0.004 0.000 0.265 119 S C 1.555 176.154 174.600 -0.001 0.000 1.303 119 S CA -0.999 57.201 58.200 0.001 0.000 1.000 119 S CB 1.195 64.394 63.200 -0.001 0.000 0.935 119 S HN 0.326 nan 8.310 nan 0.000 0.551 120 V N 1.777 121.689 119.914 -0.002 0.000 2.317 120 V HA -0.225 3.893 4.120 -0.004 0.000 0.251 120 V C 3.015 179.105 176.094 -0.006 0.000 1.065 120 V CA 2.584 64.881 62.300 -0.005 0.000 1.049 120 V CB -1.497 30.323 31.823 -0.005 0.000 0.651 120 V HN 1.105 nan 8.190 nan 0.000 0.450 121 S N -0.649 115.047 115.700 -0.006 0.000 2.428 121 S HA -0.190 4.278 4.470 -0.004 0.000 0.230 121 S C 1.800 176.396 174.600 -0.007 0.000 1.014 121 S CA 1.609 59.805 58.200 -0.007 0.000 0.957 121 S CB -0.290 62.906 63.200 -0.006 0.000 0.784 121 S HN 0.743 nan 8.310 nan 0.000 0.499 122 E N 0.856 121.052 120.200 -0.006 0.000 2.076 122 E HA 0.051 4.399 4.350 -0.004 0.000 0.190 122 E C 2.081 178.676 176.600 -0.009 0.000 0.979 122 E CA 1.097 57.493 56.400 -0.006 0.000 0.807 122 E CB -0.271 29.427 29.700 -0.003 0.000 0.761 122 E HN 0.486 nan 8.360 nan 0.000 0.454 123 L N 0.796 122.014 121.223 -0.008 0.000 2.046 123 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 123 L C 2.562 179.424 176.870 -0.013 0.000 1.077 123 L CA 1.269 56.103 54.840 -0.011 0.000 0.747 123 L CB -0.650 41.404 42.059 -0.009 0.000 0.896 123 L HN 0.174 nan 8.230 nan 0.000 0.432 124 T N -0.037 114.510 114.554 -0.012 0.000 2.652 124 T HA -0.247 4.101 4.350 -0.004 0.000 0.267 124 T C 2.002 176.695 174.700 -0.013 0.000 1.039 124 T CA 1.574 63.666 62.100 -0.014 0.000 1.153 124 T CB -0.362 68.499 68.868 -0.013 0.000 0.863 124 T HN 0.465 nan 8.240 nan 0.000 0.428 125 A N 1.416 124.230 122.820 -0.010 0.000 1.940 125 A HA 0.089 4.407 4.320 -0.004 0.000 0.219 125 A C 2.645 180.224 177.584 -0.009 0.000 1.176 125 A CA 2.010 54.042 52.037 -0.008 0.000 0.631 125 A CB -1.154 17.842 19.000 -0.006 0.000 0.814 125 A HN 0.530 nan 8.150 nan 0.000 0.446 126 A N -0.096 122.717 122.820 -0.012 0.000 1.883 126 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 126 A C 2.403 179.976 177.584 -0.017 0.000 1.186 126 A CA 2.525 54.553 52.037 -0.014 0.000 0.624 126 A CB -1.286 17.703 19.000 -0.019 0.000 0.822 126 A HN 1.231 nan 8.150 nan 0.000 0.444 127 V N -1.776 118.127 119.914 -0.019 0.000 2.453 127 V HA -0.150 3.968 4.120 -0.004 0.000 0.247 127 V C 2.160 178.243 176.094 -0.019 0.000 1.048 127 V CA 2.383 64.669 62.300 -0.022 0.000 1.049 127 V CB -0.850 30.959 31.823 -0.023 0.000 0.672 127 V HN 0.525 nan 8.190 nan 0.000 0.457 128 K N 1.057 121.447 120.400 -0.016 0.000 2.063 128 K HA -0.136 4.182 4.320 -0.004 0.000 0.208 128 K C 2.136 178.730 176.600 -0.010 0.000 1.048 128 K CA 1.862 58.141 56.287 -0.013 0.000 0.928 128 K CB -0.503 31.991 32.500 -0.011 0.000 0.713 128 K HN 0.612 nan 8.250 nan 0.000 0.442 129 A N 0.137 122.953 122.820 -0.007 0.000 2.119 129 A HA 0.074 4.392 4.320 -0.004 0.000 0.217 129 A C 1.316 178.897 177.584 -0.005 0.000 1.153 129 A CA 1.239 53.276 52.037 -0.001 0.000 0.692 129 A CB -0.489 18.515 19.000 0.006 0.000 0.799 129 A HN 0.579 nan 8.150 nan 0.000 0.458 130 G N -1.086 107.706 108.800 -0.014 0.000 2.182 130 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.248 130 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.248 130 G C 0.144 175.027 174.900 -0.027 0.000 1.042 130 G CA 0.060 45.146 45.100 -0.023 0.000 0.775 130 G HN 0.816 nan 8.290 nan 0.000 0.501 131 V N 0.248 120.149 119.914 -0.022 0.000 2.644 131 V HA 0.294 4.412 4.120 -0.004 0.000 0.305 131 V C 2.122 178.173 176.094 -0.071 0.000 1.053 131 V CA 1.500 63.786 62.300 -0.023 0.000 1.186 131 V CB 0.847 32.658 31.823 -0.019 0.000 0.895 131 V HN 0.675 nan 8.190 nan 0.000 0.490 132 G N 3.955 112.704 108.800 -0.085 0.000 2.404 132 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.215 132 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.215 132 G C 0.373 174.962 174.900 -0.518 0.000 1.174 132 G CA 0.514 45.460 45.100 -0.256 0.000 0.780 132 G HN 0.768 nan 8.290 nan 0.000 0.537 133 H N -1.651 117.402 119.070 -0.029 0.000 2.851 133 H HA 0.612 5.166 4.556 -0.003 0.000 0.372 133 H C -0.878 174.398 175.328 -0.087 0.000 1.158 133 H CA -0.790 55.231 56.048 -0.045 0.000 1.159 133 H CB 2.342 32.086 29.762 -0.031 0.000 1.757 133 H HN -0.003 nan 8.280 nan 0.000 0.546 134 I N 2.589 123.174 120.570 0.025 0.000 2.418 134 I HA 0.228 4.395 4.170 -0.004 0.000 0.287 134 I C -0.553 175.505 176.117 -0.098 0.000 1.008 134 I CA -1.089 60.174 61.300 -0.062 0.000 1.104 134 I CB 1.968 39.941 38.000 -0.045 0.000 1.264 134 I HN 0.263 nan 8.210 nan 0.000 0.438 135 V N 6.883 126.656 119.914 -0.234 0.000 2.372 135 V HA 0.088 4.206 4.120 -0.004 0.000 0.261 135 V C 0.510 176.533 176.094 -0.118 0.000 1.055 135 V CA -0.635 61.520 62.300 -0.242 0.000 0.930 135 V CB 0.791 32.299 31.823 -0.525 0.000 1.031 135 V HN 0.550 nan 8.190 nan 0.000 0.479 136 V N 1.639 121.522 119.914 -0.053 0.000 2.686 136 V HA 0.433 4.551 4.120 -0.004 0.000 0.295 136 V C 0.454 176.562 176.094 0.023 0.000 1.055 136 V CA 0.099 62.392 62.300 -0.012 0.000 1.050 136 V CB 1.498 33.315 31.823 -0.011 0.000 0.984 136 V HN 0.768 nan 8.190 nan 0.000 0.482 137 D N 1.587 122.016 120.400 0.048 0.000 2.498 137 D HA 0.233 4.870 4.640 -0.004 0.000 0.223 137 D C 0.433 176.776 176.300 0.071 0.000 1.125 137 D CA 0.889 54.944 54.000 0.092 0.000 0.835 137 D CB 0.643 41.534 40.800 0.153 0.000 1.086 137 D HN 1.057 nan 8.370 nan 0.000 0.510 138 S N -1.383 114.342 115.700 0.042 0.000 2.588 138 S HA 0.259 4.727 4.470 -0.004 0.000 0.269 138 S C 0.734 175.344 174.600 0.017 0.000 1.157 138 S CA -0.747 57.471 58.200 0.030 0.000 0.824 138 S CB 1.139 64.354 63.200 0.026 0.000 1.126 138 S HN -0.187 nan 8.310 nan 0.000 0.464 139 M N 1.472 121.080 119.600 0.014 0.000 2.117 139 M HA -0.057 4.421 4.480 -0.004 0.000 0.262 139 M C 2.107 178.412 176.300 0.009 0.000 1.065 139 M CA 2.099 57.405 55.300 0.009 0.000 1.114 139 M CB -2.193 30.413 32.600 0.010 0.000 1.361 139 M HN 0.928 nan 8.290 nan 0.000 0.408 140 T N 0.042 114.602 114.554 0.010 0.000 2.635 140 T HA -0.213 4.135 4.350 -0.004 0.000 0.267 140 T C 1.785 176.490 174.700 0.010 0.000 1.040 140 T CA 1.775 63.881 62.100 0.009 0.000 1.156 140 T CB -0.325 68.547 68.868 0.008 0.000 0.863 140 T HN 0.476 nan 8.240 nan 0.000 0.430 141 E N 0.612 120.818 120.200 0.011 0.000 2.038 141 E HA -0.148 4.200 4.350 -0.004 0.000 0.195 141 E C 2.239 178.844 176.600 0.008 0.000 1.000 141 E CA 1.197 57.603 56.400 0.010 0.000 0.803 141 E CB -0.283 29.425 29.700 0.013 0.000 0.750 141 E HN 0.498 nan 8.360 nan 0.000 0.448 142 I N 0.956 121.530 120.570 0.007 0.000 2.118 142 I HA -0.337 3.831 4.170 -0.004 0.000 0.241 142 I C 2.379 178.505 176.117 0.015 0.000 1.070 142 I CA 1.694 62.998 61.300 0.006 0.000 1.327 142 I CB -0.425 37.573 38.000 -0.004 0.000 1.034 142 I HN 0.191 nan 8.210 nan 0.000 0.405 143 E N 0.514 120.723 120.200 0.016 0.000 2.049 143 E HA -0.268 4.079 4.350 -0.004 0.000 0.198 143 E C 2.356 178.969 176.600 0.021 0.000 1.007 143 E CA 1.481 57.894 56.400 0.022 0.000 0.809 143 E CB -0.161 29.549 29.700 0.017 0.000 0.749 143 E HN 0.391 nan 8.360 nan 0.000 0.450 144 R N 0.409 120.917 120.500 0.013 0.000 2.080 144 R HA -0.121 4.216 4.340 -0.004 0.000 0.236 144 R C 2.574 178.879 176.300 0.007 0.000 1.137 144 R CA 1.160 57.265 56.100 0.008 0.000 0.943 144 R CB -0.495 29.808 30.300 0.005 0.000 0.846 144 R HN 0.215 nan 8.270 nan 0.000 0.431 145 L N 0.779 122.008 121.223 0.010 0.000 2.046 145 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 145 L C 1.964 178.847 176.870 0.021 0.000 1.077 145 L CA 1.723 56.568 54.840 0.009 0.000 0.747 145 L CB -0.387 41.677 42.059 0.007 0.000 0.896 145 L HN 0.227 nan 8.230 nan 0.000 0.432 146 D N -0.207 120.221 120.400 0.045 0.000 2.104 146 D HA -0.214 4.424 4.640 -0.004 0.000 0.194 146 D C 2.111 178.453 176.300 0.071 0.000 0.994 146 D CA 1.626 55.688 54.000 0.102 0.000 0.830 146 D CB 0.113 40.982 40.800 0.116 0.000 0.959 146 D HN 0.368 nan 8.370 nan 0.000 0.452 147 A N 0.034 122.870 122.820 0.027 0.000 1.908 147 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 147 A C 2.514 180.054 177.584 -0.072 0.000 1.181 147 A CA 1.410 53.432 52.037 -0.026 0.000 0.627 147 A CB -0.797 18.198 19.000 -0.008 0.000 0.818 147 A HN 0.400 nan 8.150 nan 0.000 0.445 148 I N -0.506 120.038 120.570 -0.044 0.000 2.252 148 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 148 I C 2.970 179.045 176.117 -0.070 0.000 1.102 148 I CA 0.968 62.238 61.300 -0.049 0.000 1.385 148 I CB -0.327 37.657 38.000 -0.027 0.000 1.064 148 I HN 0.351 nan 8.210 nan 0.000 0.414 149 A N 0.930 123.715 122.820 -0.059 0.000 1.902 149 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 149 A C 2.436 179.926 177.584 -0.157 0.000 1.181 149 A CA 1.881 53.886 52.037 -0.053 0.000 0.623 149 A CB -1.460 17.555 19.000 0.024 0.000 0.818 149 A HN 0.455 nan 8.150 nan 0.000 0.443 150 G N -0.630 107.922 108.800 -0.413 0.000 2.440 150 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.218 150 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.218 150 G C 1.463 176.149 174.900 -0.356 0.000 1.154 150 G CA 0.957 45.546 45.100 -0.852 0.000 0.767 150 G HN 0.547 nan 8.290 nan 0.000 0.552 151 E N 0.570 120.635 120.200 -0.225 0.000 2.085 151 E HA -0.128 4.219 4.350 -0.004 0.000 0.194 151 E C 2.835 179.382 176.600 -0.089 0.000 0.994 151 E CA 1.134 57.460 56.400 -0.123 0.000 0.801 151 E CB -0.227 29.421 29.700 -0.086 0.000 0.743 151 E HN 0.394 nan 8.360 nan 0.000 0.453 152 A N -0.121 122.649 122.820 -0.083 0.000 2.206 152 A HA 0.156 4.474 4.320 -0.004 0.000 0.211 152 A C 1.673 179.231 177.584 -0.044 0.000 1.158 152 A CA 1.123 53.128 52.037 -0.053 0.000 0.761 152 A CB -0.247 18.727 19.000 -0.042 0.000 0.801 152 A HN 0.335 nan 8.150 nan 0.000 0.473 153 G N -0.709 108.057 108.800 -0.057 0.000 2.160 153 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.251 153 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.251 153 G C 0.092 174.992 174.900 0.001 0.000 1.008 153 G CA 0.718 45.803 45.100 -0.025 0.000 0.724 153 G HN 1.393 nan 8.290 nan 0.000 0.514 154 I N -3.316 117.254 120.570 -0.000 0.000 3.067 154 I HA 0.873 5.041 4.170 -0.004 0.000 0.312 154 I C 0.001 176.147 176.117 0.048 0.000 1.073 154 I CA -1.858 59.451 61.300 0.014 0.000 1.016 154 I CB 2.190 40.187 38.000 -0.005 0.000 1.227 154 I HN -0.052 nan 8.210 nan 0.000 0.456 155 V N 2.621 122.559 119.914 0.039 0.000 2.357 155 V HA 0.407 4.525 4.120 -0.004 0.000 0.284 155 V C -0.223 175.882 176.094 0.018 0.000 1.018 155 V CA -0.419 61.911 62.300 0.049 0.000 0.841 155 V CB 0.850 32.696 31.823 0.038 0.000 0.991 155 V HN 0.808 nan 8.190 nan 0.000 0.437 156 Q N 3.354 123.168 119.800 0.023 0.000 2.294 156 Q HA 0.245 4.583 4.340 -0.004 0.000 0.257 156 Q C -0.583 175.414 176.000 -0.004 0.000 0.955 156 Q CA -0.059 55.741 55.803 -0.005 0.000 0.936 156 Q CB 0.795 29.534 28.738 0.000 0.000 1.188 156 Q HN 0.682 nan 8.270 nan 0.000 0.420 157 D N 2.916 123.293 120.400 -0.039 0.000 2.371 157 D HA 0.224 4.862 4.640 -0.004 0.000 0.256 157 D C -0.545 175.788 176.300 0.056 0.000 1.193 157 D CA 0.141 54.142 54.000 0.001 0.000 0.881 157 D CB 0.592 41.347 40.800 -0.074 0.000 1.143 157 D HN 0.389 nan 8.370 nan 0.000 0.473 158 V N -0.134 119.826 119.914 0.078 0.000 3.001 158 V HA 0.728 4.846 4.120 -0.004 0.000 0.314 158 V C -0.839 175.288 176.094 0.054 0.000 1.099 158 V CA -0.992 61.341 62.300 0.054 0.000 0.989 158 V CB 1.736 33.564 31.823 0.008 0.000 1.040 158 V HN 0.178 nan 8.190 nan 0.000 0.434 159 L N 3.319 124.551 121.223 0.015 0.000 2.333 159 L HA 0.787 5.125 4.340 -0.004 0.000 0.269 159 L C 0.013 176.875 176.870 -0.012 0.000 1.010 159 L CA -0.641 54.199 54.840 -0.001 0.000 0.818 159 L CB 1.781 43.838 42.059 -0.003 0.000 1.306 159 L HN 0.827 nan 8.230 nan 0.000 0.430 160 V N 1.618 121.530 119.914 -0.004 0.000 2.394 160 V HA 0.562 4.680 4.120 -0.004 0.000 0.282 160 V C 0.074 176.210 176.094 0.070 0.000 1.031 160 V CA -0.672 61.633 62.300 0.008 0.000 0.881 160 V CB 1.262 33.068 31.823 -0.028 0.000 0.982 160 V HN 0.805 nan 8.190 nan 0.000 0.451 161 R N 5.463 126.026 120.500 0.104 0.000 2.347 161 R HA 0.518 4.856 4.340 -0.004 0.000 0.304 161 R C -0.919 175.462 176.300 0.135 0.000 1.072 161 R CA -0.271 55.951 56.100 0.202 0.000 0.980 161 R CB 0.459 30.896 30.300 0.229 0.000 0.986 161 R HN 0.893 nan 8.270 nan 0.000 0.448 162 L N 2.807 124.095 121.223 0.108 0.000 2.331 162 L HA 0.407 4.745 4.340 -0.004 0.000 0.275 162 L C 0.061 176.965 176.870 0.056 0.000 1.022 162 L CA -0.811 54.064 54.840 0.058 0.000 0.812 162 L CB 2.229 44.300 42.059 0.020 0.000 1.257 162 L HN 0.601 nan 8.230 nan 0.000 0.435 163 T N 1.439 116.025 114.554 0.054 0.000 2.772 163 T HA 0.328 4.676 4.350 -0.004 0.000 0.288 163 T C 0.432 175.142 174.700 0.018 0.000 0.994 163 T CA -0.372 61.757 62.100 0.049 0.000 0.951 163 T CB 1.030 69.944 68.868 0.076 0.000 0.933 163 T HN 0.490 nan 8.240 nan 0.000 0.447 164 V N 1.179 121.088 119.914 -0.008 0.000 3.276 164 V HA 0.577 4.695 4.120 -0.004 0.000 0.319 164 V C 1.191 177.268 176.094 -0.028 0.000 1.427 164 V CA 0.270 62.557 62.300 -0.021 0.000 1.102 164 V CB -0.236 31.567 31.823 -0.034 0.000 1.020 164 V HN 1.038 nan 8.190 nan 0.000 0.456 165 G N 0.491 109.279 108.800 -0.020 0.000 2.176 165 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.252 165 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.252 165 G C -0.097 174.792 174.900 -0.018 0.000 1.024 165 G CA 0.277 45.367 45.100 -0.015 0.000 0.755 165 G HN 1.029 nan 8.290 nan 0.000 0.507 166 V N -0.140 119.738 119.914 -0.059 0.000 2.495 166 V HA 0.691 4.809 4.120 -0.004 0.000 0.298 166 V C 0.065 176.085 176.094 -0.123 0.000 1.031 166 V CA -0.672 61.572 62.300 -0.093 0.000 0.871 166 V CB 2.009 33.692 31.823 -0.233 0.000 0.988 166 V HN 0.385 nan 8.190 nan 0.000 0.432 167 E N 3.056 123.212 120.200 -0.073 0.000 2.244 167 E HA 0.716 5.064 4.350 -0.004 0.000 0.260 167 E C -0.878 175.600 176.600 -0.202 0.000 0.884 167 E CA -0.530 55.776 56.400 -0.156 0.000 0.777 167 E CB 1.741 31.417 29.700 -0.040 0.000 1.197 167 E HN 0.857 nan 8.360 nan 0.000 0.416 168 A N 4.379 126.921 122.820 -0.463 0.000 2.318 168 A HA 0.672 4.990 4.320 -0.004 0.000 0.324 168 A C -1.380 175.755 177.584 -0.748 0.000 1.170 168 A CA -0.461 51.323 52.037 -0.422 0.000 0.810 168 A CB 0.612 19.327 19.000 -0.475 0.000 1.198 168 A HN 0.774 nan 8.150 nan 0.000 0.484 169 H N 0.384 119.366 119.070 -0.147 0.000 2.930 169 H HA 0.542 5.095 4.556 -0.004 0.000 0.371 169 H C 1.050 176.215 175.328 -0.272 0.000 1.169 169 H CA 0.320 56.233 56.048 -0.226 0.000 1.157 169 H CB 1.724 31.371 29.762 -0.192 0.000 1.789 169 H HN 1.209 nan 8.280 nan 0.000 0.547 170 T N -0.831 113.478 114.554 -0.409 0.000 12.544 170 T HA -0.416 3.932 4.350 -0.004 0.000 0.384 170 T C 0.764 175.228 174.700 -0.395 0.000 1.479 170 T CA 1.929 63.586 62.100 -0.739 0.000 2.168 170 T CB -1.020 67.561 68.868 -0.477 0.000 2.571 170 T HN 0.876 nan 8.240 nan 0.000 0.480 171 H N 3.740 122.829 119.070 0.032 0.000 2.505 171 H HA 0.429 4.985 4.556 -0.000 0.000 0.286 171 H C 0.889 176.255 175.328 0.064 0.000 1.072 171 H CA 0.467 56.582 56.048 0.112 0.000 1.141 171 H CB 0.037 29.888 29.762 0.148 0.000 1.550 171 H HN 0.841 nan 8.280 nan 0.000 0.547 172 E N 0.631 120.894 120.200 0.105 0.000 2.410 172 E HA 0.515 4.863 4.350 -0.004 0.000 0.269 172 E C -0.936 175.719 176.600 0.091 0.000 0.937 172 E CA -1.205 55.217 56.400 0.037 0.000 0.793 172 E CB 2.670 32.365 29.700 -0.009 0.000 1.314 172 E HN 0.023 nan 8.360 nan 0.000 0.447 173 F N -1.338 118.579 119.950 -0.055 0.000 2.662 173 F HA 0.689 5.214 4.527 -0.003 0.000 0.312 173 F C -1.741 174.022 175.800 -0.061 0.000 1.113 173 F CA -1.358 56.585 58.000 -0.094 0.000 0.951 173 F CB 1.008 39.920 39.000 -0.146 0.000 1.344 173 F HN 0.334 nan 8.300 nan 0.000 0.462 174 I N 2.042 122.699 120.570 0.144 0.000 2.433 174 I HA 0.494 4.662 4.170 -0.004 0.000 0.292 174 I C -0.416 175.810 176.117 0.182 0.000 1.001 174 I CA -0.874 60.465 61.300 0.065 0.000 1.119 174 I CB 1.973 39.996 38.000 0.038 0.000 1.289 174 I HN 0.746 nan 8.210 nan 0.000 0.438 175 S N 4.438 120.225 115.700 0.146 0.000 2.437 175 S HA 0.682 5.150 4.470 -0.004 0.000 0.305 175 S C -0.211 174.416 174.600 0.044 0.000 1.109 175 S CA -0.431 57.842 58.200 0.122 0.000 1.099 175 S CB 0.728 64.027 63.200 0.165 0.000 1.004 175 S HN 0.709 nan 8.310 nan 0.000 0.475 176 T N 1.796 116.363 114.554 0.022 0.000 2.932 176 T HA 0.733 5.080 4.350 -0.004 0.000 0.289 176 T C 1.210 175.877 174.700 -0.054 0.000 1.039 176 T CA -0.415 61.685 62.100 -0.000 0.000 1.024 176 T CB 1.386 70.266 68.868 0.022 0.000 1.090 176 T HN 0.681 nan 8.240 nan 0.000 0.496 177 A N 0.174 122.935 122.820 -0.100 0.000 1.968 177 A HA 0.100 4.418 4.320 -0.004 0.000 0.217 177 A C 0.770 178.007 177.584 -0.578 0.000 1.169 177 A CA 0.717 52.570 52.037 -0.307 0.000 0.638 177 A CB -0.496 18.336 19.000 -0.280 0.000 0.812 177 A HN 0.883 nan 8.150 nan 0.000 0.446 178 H N -0.494 118.587 119.070 0.019 0.000 3.172 178 H HA 0.273 4.827 4.556 -0.003 0.000 0.322 178 H C -1.297 174.043 175.328 0.020 0.000 1.003 178 H CA -0.600 55.459 56.048 0.018 0.000 1.466 178 H CB 0.654 30.425 29.762 0.014 0.000 1.673 178 H HN 0.450 nan 8.280 nan 0.000 0.512 179 E N 2.143 122.403 120.200 0.100 0.000 2.290 179 E HA -0.009 4.339 4.350 -0.004 0.000 0.277 179 E C -0.463 176.188 176.600 0.084 0.000 1.035 179 E CA -0.213 56.233 56.400 0.077 0.000 0.873 179 E CB 0.753 30.489 29.700 0.060 0.000 1.029 179 E HN 0.416 nan 8.360 nan 0.000 0.419 180 D N 4.767 125.207 120.400 0.066 0.000 2.505 180 D HA 0.111 4.749 4.640 -0.004 0.000 0.242 180 D C -1.207 175.112 176.300 0.031 0.000 1.136 180 D CA -0.343 53.685 54.000 0.045 0.000 0.954 180 D CB 0.066 40.889 40.800 0.039 0.000 1.002 180 D HN 0.367 nan 8.370 nan 0.000 0.512 181 Q N 0.354 120.171 119.800 0.028 0.000 2.685 181 Q HA 0.282 4.620 4.340 -0.004 0.000 0.301 181 Q C 0.611 176.587 176.000 -0.040 0.000 0.924 181 Q CA -0.996 54.808 55.803 0.002 0.000 0.755 181 Q CB 0.484 29.251 28.738 0.049 0.000 1.470 181 Q HN -0.040 nan 8.270 nan 0.000 0.434 182 K N -0.488 119.809 120.400 -0.172 0.000 2.217 182 K HA 0.112 4.429 4.320 -0.004 0.000 0.202 182 K C -0.442 176.033 176.600 -0.208 0.000 1.051 182 K CA 0.645 56.763 56.287 -0.281 0.000 0.952 182 K CB -0.080 32.138 32.500 -0.471 0.000 0.736 182 K HN 0.312 nan 8.250 nan 0.000 0.453 183 F N 1.826 121.798 119.950 0.036 0.000 2.379 183 F HA 0.445 4.970 4.527 -0.004 0.000 0.332 183 F C 1.276 177.108 175.800 0.053 0.000 1.096 183 F CA 0.554 58.583 58.000 0.048 0.000 1.105 183 F CB 1.122 40.159 39.000 0.062 0.000 1.189 183 F HN 0.428 nan 8.300 nan 0.000 0.515 184 G N 1.701 110.678 108.800 0.294 0.000 2.855 184 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.352 184 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.352 184 G C -1.580 173.391 174.900 0.117 0.000 1.415 184 G CA -0.901 44.309 45.100 0.184 0.000 0.871 184 G HN 0.693 nan 8.290 nan 0.000 0.543 185 L N -0.221 121.053 121.223 0.086 0.000 2.362 185 L HA 0.654 4.992 4.340 -0.004 0.000 0.271 185 L C 0.811 177.713 176.870 0.054 0.000 1.002 185 L CA -0.688 54.189 54.840 0.061 0.000 0.818 185 L CB 2.226 44.310 42.059 0.042 0.000 1.298 185 L HN 0.783 nan 8.230 nan 0.000 0.420 186 S N 0.857 116.588 115.700 0.053 0.000 2.488 186 S HA 0.176 4.644 4.470 -0.004 0.000 0.278 186 S C 1.086 175.708 174.600 0.037 0.000 1.259 186 S CA -0.655 57.575 58.200 0.050 0.000 1.061 186 S CB 0.859 64.099 63.200 0.067 0.000 0.910 186 S HN 0.415 nan 8.310 nan 0.000 0.491 187 V N 6.337 126.267 119.914 0.026 0.000 2.261 187 V HA -0.166 3.951 4.120 -0.004 0.000 0.246 187 V C 2.804 178.911 176.094 0.021 0.000 1.047 187 V CA 2.285 64.596 62.300 0.019 0.000 1.015 187 V CB -1.493 30.336 31.823 0.009 0.000 0.642 187 V HN 1.000 nan 8.190 nan 0.000 0.446 188 A N 0.799 123.629 122.820 0.016 0.000 1.927 188 A HA -0.274 4.044 4.320 -0.004 0.000 0.220 188 A C 2.477 180.082 177.584 0.035 0.000 1.185 188 A CA 2.725 54.770 52.037 0.013 0.000 0.639 188 A CB -0.824 18.164 19.000 -0.021 0.000 0.820 188 A HN 0.731 nan 8.150 nan 0.000 0.451 189 S N -2.254 113.478 115.700 0.053 0.000 2.527 189 S HA 0.348 4.816 4.470 -0.004 0.000 0.222 189 S C 1.527 176.155 174.600 0.047 0.000 0.985 189 S CA 1.163 59.402 58.200 0.065 0.000 0.921 189 S CB -0.249 62.998 63.200 0.078 0.000 0.772 189 S HN 2.038 nan 8.310 nan 0.000 0.529 190 G N 0.568 109.392 108.800 0.039 0.000 2.176 190 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.253 190 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.253 190 G C 1.023 175.943 174.900 0.035 0.000 0.979 190 G CA 0.271 45.392 45.100 0.036 0.000 0.641 190 G HN 1.172 nan 8.290 nan 0.000 0.530 191 A N 0.421 123.262 122.820 0.035 0.000 1.902 191 A HA 0.396 4.714 4.320 -0.004 0.000 0.217 191 A C 2.838 180.435 177.584 0.022 0.000 1.181 191 A CA 2.736 54.792 52.037 0.030 0.000 0.623 191 A CB -0.868 18.153 19.000 0.035 0.000 0.818 191 A HN 1.795 nan 8.150 nan 0.000 0.443 192 A N -1.064 121.769 122.820 0.022 0.000 1.933 192 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 192 A C 2.163 179.744 177.584 -0.005 0.000 1.175 192 A CA 2.216 54.258 52.037 0.008 0.000 0.628 192 A CB -0.456 18.550 19.000 0.012 0.000 0.814 192 A HN 0.563 nan 8.150 nan 0.000 0.444 193 M N 0.087 119.697 119.600 0.017 0.000 2.229 193 M HA 0.090 4.568 4.480 -0.004 0.000 0.264 193 M C 2.035 178.357 176.300 0.036 0.000 1.063 193 M CA 1.444 56.765 55.300 0.035 0.000 1.114 193 M CB -0.559 32.083 32.600 0.070 0.000 1.387 193 M HN 0.351 nan 8.290 nan 0.000 0.420 194 A N -0.250 122.588 122.820 0.030 0.000 1.930 194 A HA 0.091 4.409 4.320 -0.004 0.000 0.217 194 A C 2.351 179.933 177.584 -0.004 0.000 1.175 194 A CA 1.788 53.843 52.037 0.030 0.000 0.627 194 A CB -1.302 17.715 19.000 0.029 0.000 0.815 194 A HN 0.610 nan 8.150 nan 0.000 0.443 195 A N -0.542 122.262 122.820 -0.027 0.000 1.898 195 A HA 0.021 4.339 4.320 -0.004 0.000 0.216 195 A C 2.215 179.714 177.584 -0.141 0.000 1.181 195 A CA 1.709 53.711 52.037 -0.059 0.000 0.620 195 A CB -0.886 18.087 19.000 -0.044 0.000 0.819 195 A HN 0.365 nan 8.150 nan 0.000 0.442 196 V N 0.156 119.954 119.914 -0.193 0.000 2.343 196 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 196 V C 2.648 178.396 176.094 -0.577 0.000 1.051 196 V CA 2.203 64.241 62.300 -0.436 0.000 1.036 196 V CB -0.833 30.744 31.823 -0.411 0.000 0.654 196 V HN 0.514 nan 8.190 nan 0.000 0.451 197 R N -0.548 119.809 120.500 -0.238 0.000 2.083 197 R HA -0.160 4.178 4.340 -0.004 0.000 0.237 197 R C 2.594 178.866 176.300 -0.046 0.000 1.137 197 R CA 1.326 57.395 56.100 -0.053 0.000 0.951 197 R CB -0.433 29.978 30.300 0.185 0.000 0.851 197 R HN 0.279 nan 8.270 nan 0.000 0.434 198 R N 0.852 121.322 120.500 -0.050 0.000 2.083 198 R HA -0.100 4.238 4.340 -0.004 0.000 0.237 198 R C 2.187 178.466 176.300 -0.036 0.000 1.137 198 R CA 1.274 57.363 56.100 -0.019 0.000 0.951 198 R CB -0.796 29.495 30.300 -0.016 0.000 0.851 198 R HN 0.111 nan 8.270 nan 0.000 0.434 199 V N 0.869 120.717 119.914 -0.110 0.000 2.343 199 V HA -0.237 3.881 4.120 -0.004 0.000 0.247 199 V C 2.273 178.374 176.094 0.012 0.000 1.051 199 V CA 1.566 63.813 62.300 -0.089 0.000 1.036 199 V CB -0.654 31.066 31.823 -0.172 0.000 0.654 199 V HN 0.094 nan 8.190 nan 0.000 0.451 200 F N 0.942 120.796 119.950 -0.160 0.000 2.202 200 F HA -0.129 4.396 4.527 -0.003 0.000 0.301 200 F C 2.411 178.147 175.800 -0.107 0.000 1.082 200 F CA 0.958 58.841 58.000 -0.195 0.000 1.313 200 F CB -1.361 37.389 39.000 -0.416 0.000 1.024 200 F HN 0.169 nan 8.300 nan 0.000 0.495 201 A N -1.454 121.437 122.820 0.118 0.000 2.168 201 A HA -0.025 4.293 4.320 -0.004 0.000 0.215 201 A C 1.492 179.089 177.584 0.021 0.000 1.152 201 A CA 1.184 53.264 52.037 0.072 0.000 0.716 201 A CB -0.706 18.335 19.000 0.068 0.000 0.794 201 A HN 0.279 nan 8.150 nan 0.000 0.465 202 T N -1.397 113.163 114.554 0.009 0.000 2.912 202 T HA 0.340 4.688 4.350 -0.004 0.000 0.280 202 T C 0.290 174.921 174.700 -0.116 0.000 0.989 202 T CA -0.377 61.689 62.100 -0.057 0.000 0.995 202 T CB 0.828 69.673 68.868 -0.038 0.000 1.077 202 T HN 0.249 nan 8.240 nan 0.000 0.531 203 D N 0.112 120.330 120.400 -0.304 0.000 2.338 203 D HA 0.037 4.675 4.640 -0.004 0.000 0.208 203 D C 1.006 177.113 176.300 -0.322 0.000 0.997 203 D CA 0.867 54.644 54.000 -0.373 0.000 0.880 203 D CB 0.185 40.628 40.800 -0.594 0.000 0.980 203 D HN 0.701 nan 8.370 nan 0.000 0.509 204 H N -0.638 118.439 119.070 0.013 0.000 2.586 204 H HA 0.270 4.824 4.556 -0.004 0.000 0.273 204 H C -0.145 175.186 175.328 0.006 0.000 0.997 204 H CA -0.254 55.797 56.048 0.006 0.000 1.177 204 H CB 0.662 30.426 29.762 0.002 0.000 1.471 204 H HN -0.085 nan 8.280 nan 0.000 0.538 205 L N 0.826 122.088 121.223 0.064 0.000 2.341 205 L HA 0.465 4.803 4.340 -0.004 0.000 0.267 205 L C -0.379 176.519 176.870 0.047 0.000 1.009 205 L CA -0.960 53.910 54.840 0.051 0.000 0.819 205 L CB 2.044 44.127 42.059 0.040 0.000 1.323 205 L HN 0.130 nan 8.230 nan 0.000 0.425 206 R N 2.265 122.794 120.500 0.049 0.000 2.502 206 R HA 0.537 4.875 4.340 -0.004 0.000 0.300 206 R C -1.613 174.734 176.300 0.079 0.000 0.984 206 R CA -0.831 55.312 56.100 0.070 0.000 0.882 206 R CB 1.373 31.705 30.300 0.053 0.000 1.180 206 R HN 0.484 nan 8.270 nan 0.000 0.444 207 L N 6.715 128.004 121.223 0.111 0.000 2.325 207 L HA 0.164 4.502 4.340 -0.004 0.000 0.284 207 L C 0.349 177.280 176.870 0.102 0.000 1.089 207 L CA 0.381 55.263 54.840 0.069 0.000 0.836 207 L CB 1.449 43.494 42.059 -0.024 0.000 1.184 207 L HN 0.650 nan 8.230 nan 0.000 0.444 208 V N 2.398 122.364 119.914 0.088 0.000 3.477 208 V HA 0.830 4.948 4.120 -0.004 0.000 0.297 208 V C 0.549 176.677 176.094 0.057 0.000 1.433 208 V CA 0.567 62.923 62.300 0.094 0.000 1.052 208 V CB -0.214 31.695 31.823 0.144 0.000 0.895 208 V HN 0.848 nan 8.190 nan 0.000 0.438 209 G N -0.111 108.710 108.800 0.034 0.000 2.430 209 G HA2 0.565 4.523 3.960 -0.004 0.000 0.300 209 G HA3 0.565 4.523 3.960 -0.004 0.000 0.300 209 G C -2.102 172.806 174.900 0.012 0.000 1.330 209 G CA -0.817 44.292 45.100 0.015 0.000 0.813 209 G HN 0.226 nan 8.290 nan 0.000 0.487 210 L N 0.745 121.980 121.223 0.020 0.000 2.381 210 L HA 0.569 4.907 4.340 -0.004 0.000 0.268 210 L C -0.735 176.179 176.870 0.074 0.000 0.997 210 L CA -1.039 53.821 54.840 0.033 0.000 0.818 210 L CB 2.530 44.594 42.059 0.008 0.000 1.310 210 L HN 0.746 nan 8.230 nan 0.000 0.416 211 H N 1.919 120.983 119.070 -0.009 0.000 2.538 211 H HA 0.572 5.126 4.556 -0.003 0.000 0.353 211 H C -1.753 173.584 175.328 0.015 0.000 1.109 211 H CA -0.160 55.892 56.048 0.006 0.000 1.192 211 H CB 2.332 32.112 29.762 0.031 0.000 1.555 211 H HN 0.558 nan 8.280 nan 0.000 0.518 212 S N 2.965 118.312 115.700 -0.588 0.000 2.549 212 S HA 0.346 4.814 4.470 -0.004 0.000 0.280 212 S C -1.783 172.492 174.600 -0.542 0.000 1.109 212 S CA -0.594 57.343 58.200 -0.438 0.000 0.905 212 S CB 1.166 64.248 63.200 -0.196 0.000 1.081 212 S HN 0.835 nan 8.310 nan 0.000 0.477 213 H N 2.810 121.640 119.070 -0.401 0.000 2.689 213 H HA 0.579 5.133 4.556 -0.003 0.000 0.346 213 H C 0.364 175.559 175.328 -0.222 0.000 1.037 213 H CA -0.549 55.333 56.048 -0.277 0.000 1.234 213 H CB 0.969 30.597 29.762 -0.224 0.000 1.572 213 H HN 0.605 nan 8.280 nan 0.000 0.524 214 I N 1.625 121.755 120.570 -0.733 0.000 4.240 214 I HA 0.708 4.876 4.170 -0.004 0.000 0.331 214 I C 0.635 176.371 176.117 -0.635 0.000 1.381 214 I CA 0.299 61.256 61.300 -0.571 0.000 1.136 214 I CB 0.836 38.505 38.000 -0.551 0.000 1.137 214 I HN 0.687 nan 8.210 nan 0.000 0.411 215 G N 1.206 109.527 108.800 -0.797 0.000 2.404 215 G HA2 0.423 4.381 3.960 -0.004 0.000 0.253 215 G HA3 0.423 4.381 3.960 -0.004 0.000 0.253 215 G C -1.438 173.232 174.900 -0.383 0.000 1.253 215 G CA 0.035 44.770 45.100 -0.609 0.000 0.917 215 G HN 0.497 nan 8.290 nan 0.000 0.480 216 S N -1.405 114.154 115.700 -0.236 0.000 2.556 216 S HA 0.606 5.074 4.470 -0.004 0.000 0.271 216 S C -0.285 174.284 174.600 -0.051 0.000 1.135 216 S CA 0.078 58.251 58.200 -0.046 0.000 0.858 216 S CB 2.210 65.409 63.200 -0.001 0.000 1.114 216 S HN 1.428 nan 8.310 nan 0.000 0.468 217 Q N -0.045 119.728 119.800 -0.045 0.000 2.468 217 Q HA -0.142 4.195 4.340 -0.004 0.000 0.289 217 Q C -0.767 174.971 176.000 -0.437 0.000 1.299 217 Q CA 0.689 56.397 55.803 -0.158 0.000 0.838 217 Q CB -1.824 26.794 28.738 -0.200 0.000 1.195 217 Q HN 0.825 nan 8.270 nan 0.000 0.456 218 I N 0.476 120.936 120.570 -0.183 0.000 2.352 218 I HA 0.077 4.245 4.170 -0.004 0.000 0.290 218 I C 1.111 177.291 176.117 0.104 0.000 1.036 218 I CA -0.145 61.059 61.300 -0.160 0.000 1.336 218 I CB 0.264 38.209 38.000 -0.090 0.000 1.407 218 I HN -0.063 nan 8.210 nan 0.000 0.497 219 F N 2.322 122.202 119.950 -0.117 0.000 2.720 219 F HA 0.237 4.761 4.527 -0.004 0.000 0.301 219 F C 0.589 176.357 175.800 -0.052 0.000 1.103 219 F CA -0.303 57.590 58.000 -0.178 0.000 1.291 219 F CB -0.246 38.386 39.000 -0.613 0.000 1.086 219 F HN 0.329 nan 8.300 nan 0.000 0.592 220 D N -1.202 119.319 120.400 0.201 0.000 2.423 220 D HA 0.235 4.873 4.640 -0.004 0.000 0.235 220 D C 0.767 177.217 176.300 0.250 0.000 1.011 220 D CA -0.356 53.788 54.000 0.241 0.000 0.963 220 D CB 2.783 43.749 40.800 0.277 0.000 1.349 220 D HN -0.222 nan 8.370 nan 0.000 0.508 221 V N 0.784 120.833 119.914 0.224 0.000 3.406 221 V HA -0.086 4.032 4.120 -0.004 0.000 0.263 221 V C 1.027 177.232 176.094 0.184 0.000 1.172 221 V CA 1.056 63.502 62.300 0.243 0.000 1.140 221 V CB -0.172 31.730 31.823 0.132 0.000 0.784 221 V HN 0.397 nan 8.190 nan 0.000 0.467 222 D N 0.774 121.263 120.400 0.148 0.000 2.117 222 D HA -0.146 4.491 4.640 -0.004 0.000 0.197 222 D C 2.038 178.149 176.300 -0.315 0.000 0.987 222 D CA 1.605 55.665 54.000 0.101 0.000 0.829 222 D CB -0.229 40.779 40.800 0.346 0.000 0.961 222 D HN 0.552 nan 8.370 nan 0.000 0.460 223 G N 0.765 109.258 108.800 -0.512 0.000 2.446 223 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.217 223 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.217 223 G C 1.420 175.922 174.900 -0.664 0.000 1.168 223 G CA 0.289 44.739 45.100 -1.083 0.000 0.771 223 G HN 0.150 nan 8.290 nan 0.000 0.551 224 F N 0.996 120.759 119.950 -0.311 0.000 2.202 224 F HA -0.005 4.519 4.527 -0.004 0.000 0.301 224 F C 2.557 178.252 175.800 -0.175 0.000 1.082 224 F CA 1.531 59.407 58.000 -0.206 0.000 1.313 224 F CB -0.146 38.784 39.000 -0.117 0.000 1.024 224 F HN 0.282 nan 8.300 nan 0.000 0.495 225 E N 0.091 120.294 120.200 0.005 0.000 2.072 225 E HA -0.190 4.158 4.350 -0.004 0.000 0.190 225 E C 2.229 178.807 176.600 -0.038 0.000 0.982 225 E CA 0.681 57.083 56.400 0.003 0.000 0.803 225 E CB -0.211 29.495 29.700 0.011 0.000 0.755 225 E HN 0.276 nan 8.360 nan 0.000 0.453 226 L N 1.174 122.293 121.223 -0.174 0.000 2.017 226 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 226 L C 2.300 179.119 176.870 -0.085 0.000 1.073 226 L CA 2.240 56.984 54.840 -0.161 0.000 0.745 226 L CB -0.906 40.954 42.059 -0.332 0.000 0.894 226 L HN 0.187 nan 8.230 nan 0.000 0.432 227 A N -0.590 122.135 122.820 -0.158 0.000 1.883 227 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 227 A C 2.450 180.020 177.584 -0.024 0.000 1.186 227 A CA 2.042 54.015 52.037 -0.107 0.000 0.624 227 A CB -1.233 17.669 19.000 -0.163 0.000 0.822 227 A HN 0.564 nan 8.150 nan 0.000 0.444 228 A N -1.066 121.761 122.820 0.012 0.000 1.933 228 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 228 A C 1.998 179.605 177.584 0.039 0.000 1.175 228 A CA 2.126 54.181 52.037 0.030 0.000 0.628 228 A CB -0.876 18.152 19.000 0.046 0.000 0.814 228 A HN 0.823 nan 8.150 nan 0.000 0.444 229 H N -0.863 118.190 119.070 -0.028 0.000 2.321 229 H HA -0.061 4.494 4.556 -0.003 0.000 0.300 229 H C 2.290 177.607 175.328 -0.018 0.000 1.087 229 H CA 2.017 58.054 56.048 -0.019 0.000 1.319 229 H CB -0.021 29.729 29.762 -0.020 0.000 1.379 229 H HN 0.362 nan 8.280 nan 0.000 0.501 230 R N -0.357 120.189 120.500 0.077 0.000 2.066 230 R HA -0.068 4.270 4.340 -0.004 0.000 0.232 230 R C 2.517 178.796 176.300 -0.035 0.000 1.131 230 R CA 1.301 57.414 56.100 0.023 0.000 0.955 230 R CB -0.443 29.879 30.300 0.037 0.000 0.851 230 R HN 0.213 nan 8.270 nan 0.000 0.432 231 V N 0.599 120.494 119.914 -0.031 0.000 2.343 231 V HA -0.234 3.884 4.120 -0.004 0.000 0.247 231 V C 2.039 178.109 176.094 -0.041 0.000 1.051 231 V CA 1.849 64.129 62.300 -0.032 0.000 1.036 231 V CB -0.363 31.443 31.823 -0.029 0.000 0.654 231 V HN 0.289 nan 8.190 nan 0.000 0.451 232 I N 0.548 121.081 120.570 -0.062 0.000 2.617 232 I HA -0.053 4.115 4.170 -0.004 0.000 0.256 232 I C 2.516 178.577 176.117 -0.093 0.000 1.167 232 I CA 1.187 62.447 61.300 -0.066 0.000 1.469 232 I CB -0.746 37.217 38.000 -0.062 0.000 1.098 232 I HN 0.362 nan 8.210 nan 0.000 0.436 233 G N 1.210 109.919 108.800 -0.150 0.000 2.440 233 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.218 233 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.218 233 G C 1.673 176.542 174.900 -0.052 0.000 1.154 233 G CA 0.403 45.423 45.100 -0.133 0.000 0.767 233 G HN 0.285 nan 8.290 nan 0.000 0.552 234 L N 0.021 121.224 121.223 -0.033 0.000 2.017 234 L HA 0.006 4.344 4.340 -0.004 0.000 0.208 234 L C 2.866 179.746 176.870 0.016 0.000 1.073 234 L CA 1.306 56.145 54.840 -0.002 0.000 0.745 234 L CB -0.481 41.577 42.059 -0.003 0.000 0.894 234 L HN 0.239 nan 8.230 nan 0.000 0.432 235 L N 0.023 121.250 121.223 0.007 0.000 1.997 235 L HA -0.349 3.989 4.340 -0.004 0.000 0.216 235 L C 2.909 179.806 176.870 0.044 0.000 1.074 235 L CA 2.112 56.969 54.840 0.028 0.000 0.763 235 L CB -0.481 41.587 42.059 0.015 0.000 0.890 235 L HN 0.401 nan 8.230 nan 0.000 0.434 236 R N -0.086 120.424 120.500 0.016 0.000 2.103 236 R HA -0.228 4.110 4.340 -0.004 0.000 0.242 236 R C 1.790 178.115 176.300 0.041 0.000 1.142 236 R CA 2.231 58.342 56.100 0.019 0.000 0.960 236 R CB -0.349 29.944 30.300 -0.012 0.000 0.858 236 R HN 0.389 nan 8.270 nan 0.000 0.439 237 D N 0.097 120.522 120.400 0.042 0.000 2.097 237 D HA -0.126 4.511 4.640 -0.004 0.000 0.195 237 D C 2.055 178.427 176.300 0.120 0.000 0.989 237 D CA 1.525 55.561 54.000 0.059 0.000 0.827 237 D CB -0.309 40.522 40.800 0.050 0.000 0.966 237 D HN 0.146 nan 8.370 nan 0.000 0.456 238 V N 1.456 121.472 119.914 0.169 0.000 2.220 238 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 238 V C 2.788 179.110 176.094 0.380 0.000 1.049 238 V CA 2.058 64.558 62.300 0.332 0.000 1.003 238 V CB -0.999 30.970 31.823 0.242 0.000 0.634 238 V HN 0.199 nan 8.190 nan 0.000 0.444 239 V N 0.219 120.275 119.914 0.237 0.000 2.720 239 V HA -0.047 4.071 4.120 -0.004 0.000 0.256 239 V C 2.272 178.444 176.094 0.128 0.000 1.082 239 V CA 2.151 64.566 62.300 0.191 0.000 1.101 239 V CB -1.447 30.446 31.823 0.117 0.000 0.693 239 V HN 0.447 nan 8.190 nan 0.000 0.479 240 G N -0.305 108.552 108.800 0.095 0.000 2.418 240 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.217 240 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.217 240 G C 1.553 176.448 174.900 -0.009 0.000 1.158 240 G CA 0.925 46.047 45.100 0.036 0.000 0.771 240 G HN 0.615 nan 8.290 nan 0.000 0.545 241 E N -0.912 119.269 120.200 -0.032 0.000 2.170 241 E HA 0.075 4.423 4.350 -0.004 0.000 0.191 241 E C 1.498 177.803 176.600 -0.492 0.000 0.981 241 E CA 0.277 56.502 56.400 -0.293 0.000 0.830 241 E CB 0.054 29.498 29.700 -0.426 0.000 0.775 241 E HN 0.519 nan 8.360 nan 0.000 0.470 242 F N -0.266 119.725 119.950 0.069 0.000 2.724 242 F HA 0.328 4.853 4.527 -0.004 0.000 0.306 242 F C 0.747 176.534 175.800 -0.023 0.000 1.100 242 F CA 0.394 58.412 58.000 0.031 0.000 1.255 242 F CB 1.381 40.425 39.000 0.073 0.000 1.072 242 F HN 0.003 nan 8.300 nan 0.000 0.589 243 G N 1.506 110.382 108.800 0.128 0.000 2.862 243 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.686 243 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.686 243 G C -2.908 172.029 174.900 0.062 0.000 1.134 243 G CA -1.436 43.702 45.100 0.064 0.000 0.791 243 G HN -0.074 nan 8.290 nan 0.000 0.592 244 P HA 0.170 nan 4.420 nan 0.000 0.258 244 P C 0.584 177.889 177.300 0.008 0.000 1.563 244 P CA 0.931 64.050 63.100 0.031 0.000 1.241 244 P CB 0.065 31.782 31.700 0.028 0.000 1.811 245 E N 1.472 121.666 120.200 -0.010 0.000 2.241 245 E HA -0.035 4.313 4.350 -0.004 0.000 0.264 245 E C 1.031 177.580 176.600 -0.085 0.000 1.091 245 E CA -0.215 56.164 56.400 -0.035 0.000 1.872 245 E CB -0.529 29.152 29.700 -0.031 0.000 3.264 245 E HN 0.126 nan 8.360 nan 0.000 1.030 246 K N 1.773 122.083 120.400 -0.150 0.000 2.365 246 K HA 0.020 4.338 4.320 -0.004 0.000 0.199 246 K C 1.814 178.196 176.600 -0.363 0.000 1.045 246 K CA 1.784 57.853 56.287 -0.364 0.000 0.962 246 K CB 0.113 32.259 32.500 -0.590 0.000 0.759 246 K HN 0.319 nan 8.250 nan 0.000 0.469 247 T N -3.855 110.632 114.554 -0.112 0.000 2.990 247 T HA 0.263 4.611 4.350 -0.004 0.000 0.250 247 T C 1.832 176.566 174.700 0.056 0.000 1.041 247 T CA 0.277 62.410 62.100 0.055 0.000 1.010 247 T CB 0.330 69.277 68.868 0.132 0.000 1.003 247 T HN 0.089 nan 8.240 nan 0.000 0.499 248 A N 2.843 125.673 122.820 0.017 0.000 1.971 248 A HA -0.237 4.081 4.320 -0.004 0.000 0.222 248 A C 2.416 180.021 177.584 0.035 0.000 1.182 248 A CA 2.104 54.155 52.037 0.022 0.000 0.649 248 A CB -0.709 18.294 19.000 0.005 0.000 0.818 248 A HN 0.699 nan 8.150 nan 0.000 0.458 249 Q N 0.099 119.924 119.800 0.041 0.000 2.403 249 Q HA 0.096 4.434 4.340 -0.004 0.000 0.203 249 Q C 0.505 176.549 176.000 0.074 0.000 0.932 249 Q CA 0.321 56.157 55.803 0.054 0.000 0.945 249 Q CB -0.525 28.243 28.738 0.050 0.000 1.045 249 Q HN 0.683 nan 8.270 nan 0.000 0.511 250 I N 2.385 123.007 120.570 0.087 0.000 2.382 250 I HA 0.101 4.269 4.170 -0.004 0.000 0.297 250 I C 0.806 176.956 176.117 0.054 0.000 1.172 250 I CA 0.122 61.471 61.300 0.081 0.000 1.825 250 I CB -0.149 37.911 38.000 0.100 0.000 1.509 250 I HN 0.121 nan 8.210 nan 0.000 0.842 251 A N 3.040 125.889 122.820 0.048 0.000 2.308 251 A HA 0.218 4.536 4.320 -0.004 0.000 0.217 251 A C 0.863 178.461 177.584 0.025 0.000 1.216 251 A CA 0.303 52.363 52.037 0.037 0.000 0.864 251 A CB 0.170 19.195 19.000 0.042 0.000 0.902 251 A HN 0.453 nan 8.150 nan 0.000 0.499 252 T N 0.079 114.642 114.554 0.016 0.000 2.879 252 T HA 0.492 4.840 4.350 -0.004 0.000 0.290 252 T C -1.074 173.622 174.700 -0.008 0.000 0.993 252 T CA -0.246 61.852 62.100 -0.004 0.000 0.975 252 T CB 1.749 70.600 68.868 -0.028 0.000 0.981 252 T HN -0.108 nan 8.240 nan 0.000 0.439 253 V N 3.811 123.717 119.914 -0.014 0.000 2.334 253 V HA 0.382 4.500 4.120 -0.004 0.000 0.281 253 V C -0.421 175.650 176.094 -0.039 0.000 1.016 253 V CA -0.763 61.526 62.300 -0.018 0.000 0.832 253 V CB 1.496 33.312 31.823 -0.012 0.000 0.999 253 V HN 0.804 nan 8.190 nan 0.000 0.439 254 D N 4.683 125.062 120.400 -0.035 0.000 2.329 254 D HA 0.336 4.974 4.640 -0.004 0.000 0.232 254 D C 0.422 176.665 176.300 -0.095 0.000 1.088 254 D CA -0.246 53.723 54.000 -0.051 0.000 0.835 254 D CB 1.681 42.511 40.800 0.051 0.000 1.078 254 D HN 0.425 nan 8.370 nan 0.000 0.495 255 L N 3.373 124.543 121.223 -0.089 0.000 2.653 255 L HA 0.327 4.664 4.340 -0.004 0.000 0.231 255 L C 1.472 178.343 176.870 0.001 0.000 1.153 255 L CA 0.020 54.837 54.840 -0.037 0.000 0.933 255 L CB -0.562 41.528 42.059 0.052 0.000 1.175 255 L HN 0.694 nan 8.230 nan 0.000 0.473 256 G N 0.079 108.849 108.800 -0.051 0.000 2.598 256 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.244 256 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.244 256 G C 0.159 175.153 174.900 0.157 0.000 1.302 256 G CA -0.446 44.712 45.100 0.096 0.000 0.903 256 G HN 0.415 nan 8.290 nan 0.000 0.575 257 G N -2.773 106.230 108.800 0.338 0.000 2.890 257 G HA2 0.717 4.674 3.960 -0.004 0.000 0.189 257 G HA3 0.717 4.674 3.960 -0.004 0.000 0.189 257 G C 1.397 176.408 174.900 0.185 0.000 1.342 257 G CA 1.093 46.332 45.100 0.233 0.000 1.026 257 G HN 2.640 nan 8.290 nan 0.000 0.579 258 G N -1.643 107.268 108.800 0.185 0.000 2.141 258 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.231 258 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.231 258 G C 0.413 175.392 174.900 0.132 0.000 0.984 258 G CA 0.105 45.259 45.100 0.089 0.000 0.660 258 G HN 0.614 nan 8.290 nan 0.000 0.525 259 L N 0.951 122.281 121.223 0.179 0.000 2.525 259 L HA 0.432 4.770 4.340 -0.004 0.000 0.278 259 L C 1.392 178.377 176.870 0.192 0.000 1.218 259 L CA 0.642 55.596 54.840 0.190 0.000 0.878 259 L CB 0.178 42.325 42.059 0.145 0.000 1.127 259 L HN 0.251 nan 8.230 nan 0.000 0.492 260 G N 3.554 112.511 108.800 0.262 0.000 2.412 260 G HA2 0.653 4.611 3.960 -0.004 0.000 0.318 260 G HA3 0.653 4.611 3.960 -0.004 0.000 0.318 260 G C -0.520 174.571 174.900 0.319 0.000 1.146 260 G CA -0.611 44.718 45.100 0.381 0.000 0.882 260 G HN 0.701 nan 8.290 nan 0.000 0.501 261 I N -2.137 118.602 120.570 0.283 0.000 3.206 261 I HA 0.709 4.877 4.170 -0.004 0.000 0.313 261 I C -0.307 175.842 176.117 0.053 0.000 1.103 261 I CA -1.102 60.237 61.300 0.064 0.000 0.985 261 I CB 2.323 40.272 38.000 -0.086 0.000 1.240 261 I HN 0.266 nan 8.210 nan 0.000 0.464 262 S N 1.586 117.239 115.700 -0.079 0.000 2.411 262 S HA 0.346 4.814 4.470 -0.004 0.000 0.294 262 S C 0.003 174.521 174.600 -0.137 0.000 1.115 262 S CA -0.396 57.779 58.200 -0.041 0.000 1.071 262 S CB 0.196 63.370 63.200 -0.044 0.000 0.967 262 S HN 0.587 nan 8.310 nan 0.000 0.488 263 Y N 2.117 122.433 120.300 0.027 0.000 2.314 263 Y HA 0.234 4.781 4.550 -0.004 0.000 0.294 263 Y C 0.769 176.661 175.900 -0.012 0.000 1.119 263 Y CA 0.544 58.621 58.100 -0.039 0.000 1.179 263 Y CB 0.183 38.565 38.460 -0.130 0.000 1.025 263 Y HN 0.414 nan 8.280 nan 0.000 0.541 264 L N -0.094 121.245 121.223 0.193 0.000 2.342 264 L HA 0.291 4.629 4.340 -0.004 0.000 0.271 264 L C -1.696 175.258 176.870 0.139 0.000 1.008 264 L CA -2.212 52.726 54.840 0.164 0.000 0.818 264 L CB 1.896 44.051 42.059 0.161 0.000 1.296 264 L HN -0.226 nan 8.230 nan 0.000 0.427 265 P HA -0.187 nan 4.420 nan 0.000 0.216 265 P C 1.403 178.765 177.300 0.103 0.000 1.150 265 P CA 1.377 64.564 63.100 0.145 0.000 0.843 265 P CB 0.154 31.960 31.700 0.177 0.000 0.787 266 S N -2.340 113.422 115.700 0.105 0.000 2.507 266 S HA -0.062 4.406 4.470 -0.004 0.000 0.235 266 S C 0.717 175.371 174.600 0.090 0.000 0.988 266 S CA 0.329 58.583 58.200 0.089 0.000 0.944 266 S CB -1.084 62.173 63.200 0.095 0.000 0.762 266 S HN 0.075 nan 8.310 nan 0.000 0.526 267 D N 3.710 124.170 120.400 0.099 0.000 2.455 267 D HA 0.195 4.833 4.640 -0.004 0.000 0.241 267 D C -0.120 176.088 176.300 -0.154 0.000 1.138 267 D CA 0.495 54.534 54.000 0.064 0.000 0.877 267 D CB 0.619 41.506 40.800 0.144 0.000 1.187 267 D HN 0.525 nan 8.370 nan 0.000 0.451 268 D N 0.786 120.935 120.400 -0.417 0.000 2.879 268 D HA 0.158 4.796 4.640 -0.004 0.000 0.351 268 D C -2.679 173.245 176.300 -0.627 0.000 1.239 268 D CA -1.407 52.376 54.000 -0.362 0.000 0.771 268 D CB 0.421 41.173 40.800 -0.079 0.000 1.176 268 D HN 0.061 nan 8.370 nan 0.000 0.496 269 P HA 0.219 nan 4.420 nan 0.000 0.269 269 P C -2.421 174.761 177.300 -0.196 0.000 1.215 269 P CA -0.755 61.993 63.100 -0.587 0.000 0.780 269 P CB 0.226 31.732 31.700 -0.324 0.000 0.898 270 P HA 0.366 nan 4.420 nan 0.000 0.278 270 P C -2.521 174.773 177.300 -0.011 0.000 1.258 270 P CA -2.033 61.060 63.100 -0.011 0.000 0.811 270 P CB -1.221 30.500 31.700 0.034 0.000 1.063 271 P HA 0.058 nan 4.420 nan 0.000 0.266 271 P C 0.992 178.286 177.300 -0.009 0.000 1.195 271 P CA -0.145 62.948 63.100 -0.011 0.000 0.768 271 P CB 0.203 31.894 31.700 -0.016 0.000 0.838 272 I N 3.482 124.054 120.570 0.003 0.000 2.264 272 I HA -0.267 3.901 4.170 -0.004 0.000 0.248 272 I C 1.948 178.020 176.117 -0.074 0.000 1.111 272 I CA 1.714 63.021 61.300 0.012 0.000 1.382 272 I CB -1.033 37.014 38.000 0.078 0.000 1.060 272 I HN 0.444 nan 8.210 nan 0.000 0.418 273 A N -0.400 122.373 122.820 -0.077 0.000 1.902 273 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 273 A C 2.406 179.909 177.584 -0.135 0.000 1.181 273 A CA 1.974 53.938 52.037 -0.122 0.000 0.623 273 A CB -0.782 18.172 19.000 -0.075 0.000 0.818 273 A HN 0.619 nan 8.150 nan 0.000 0.443 274 E N -0.460 119.689 120.200 -0.085 0.000 2.046 274 E HA -0.147 4.201 4.350 -0.004 0.000 0.190 274 E C 2.019 178.571 176.600 -0.080 0.000 0.982 274 E CA 1.070 57.430 56.400 -0.068 0.000 0.800 274 E CB -0.202 29.478 29.700 -0.033 0.000 0.756 274 E HN 0.562 nan 8.360 nan 0.000 0.449 275 L N 0.576 121.757 121.223 -0.071 0.000 2.017 275 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 275 L C 2.480 179.251 176.870 -0.165 0.000 1.073 275 L CA 1.729 56.530 54.840 -0.066 0.000 0.745 275 L CB -0.338 41.718 42.059 -0.006 0.000 0.894 275 L HN 0.212 nan 8.230 nan 0.000 0.432 276 A N -0.317 122.310 122.820 -0.322 0.000 1.908 276 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 276 A C 2.413 179.739 177.584 -0.429 0.000 1.181 276 A CA 1.811 53.430 52.037 -0.697 0.000 0.627 276 A CB -1.035 17.150 19.000 -1.358 0.000 0.818 276 A HN 0.586 nan 8.150 nan 0.000 0.445 277 A N -0.361 122.289 122.820 -0.284 0.000 1.930 277 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 277 A C 2.093 179.607 177.584 -0.117 0.000 1.175 277 A CA 1.705 53.636 52.037 -0.176 0.000 0.627 277 A CB -0.394 18.530 19.000 -0.127 0.000 0.815 277 A HN 0.550 nan 8.150 nan 0.000 0.443 278 K N -0.832 119.509 120.400 -0.099 0.000 2.032 278 K HA -0.131 4.187 4.320 -0.004 0.000 0.209 278 K C 1.777 178.343 176.600 -0.056 0.000 1.048 278 K CA 1.377 57.631 56.287 -0.055 0.000 0.927 278 K CB -0.381 32.102 32.500 -0.029 0.000 0.712 278 K HN 0.304 nan 8.250 nan 0.000 0.441 279 L N 0.525 121.694 121.223 -0.091 0.000 2.046 279 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 279 L C 2.369 179.208 176.870 -0.051 0.000 1.077 279 L CA 1.889 56.681 54.840 -0.081 0.000 0.747 279 L CB -1.132 40.860 42.059 -0.112 0.000 0.896 279 L HN 0.299 nan 8.230 nan 0.000 0.432 280 G N -2.215 106.540 108.800 -0.075 0.000 2.418 280 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 280 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 280 G C 1.525 176.406 174.900 -0.030 0.000 1.158 280 G CA 1.239 46.309 45.100 -0.050 0.000 0.771 280 G HN 0.390 nan 8.290 nan 0.000 0.545 281 T N 1.373 115.907 114.554 -0.034 0.000 2.777 281 T HA -0.038 4.310 4.350 -0.004 0.000 0.266 281 T C 2.385 177.083 174.700 -0.003 0.000 1.040 281 T CA 0.944 63.034 62.100 -0.017 0.000 1.141 281 T CB -0.146 68.712 68.868 -0.018 0.000 0.868 281 T HN 0.240 nan 8.240 nan 0.000 0.444 282 I N 0.783 121.352 120.570 -0.001 0.000 2.118 282 I HA -0.192 3.976 4.170 -0.004 0.000 0.241 282 I C 2.522 178.649 176.117 0.017 0.000 1.070 282 I CA 1.120 62.429 61.300 0.015 0.000 1.327 282 I CB -0.531 37.482 38.000 0.020 0.000 1.034 282 I HN 0.065 nan 8.210 nan 0.000 0.405 283 V N 0.915 120.834 119.914 0.008 0.000 2.392 283 V HA -0.290 3.828 4.120 -0.004 0.000 0.249 283 V C 2.595 178.694 176.094 0.008 0.000 1.059 283 V CA 2.327 64.632 62.300 0.009 0.000 1.051 283 V CB -0.685 31.141 31.823 0.006 0.000 0.658 283 V HN 0.615 nan 8.190 nan 0.000 0.455 284 S N -0.380 115.324 115.700 0.006 0.000 2.355 284 S HA -0.212 4.255 4.470 -0.004 0.000 0.222 284 S C 1.700 176.306 174.600 0.010 0.000 1.031 284 S CA 1.413 59.617 58.200 0.006 0.000 0.993 284 S CB -0.531 62.670 63.200 0.002 0.000 0.859 284 S HN 0.546 nan 8.310 nan 0.000 0.453 285 D N 1.556 121.964 120.400 0.014 0.000 2.097 285 D HA -0.056 4.582 4.640 -0.004 0.000 0.195 285 D C 2.188 178.504 176.300 0.027 0.000 0.989 285 D CA 1.201 55.214 54.000 0.021 0.000 0.827 285 D CB -0.348 40.467 40.800 0.025 0.000 0.966 285 D HN 0.310 nan 8.370 nan 0.000 0.456 286 E N 0.392 120.611 120.200 0.031 0.000 2.110 286 E HA -0.113 4.234 4.350 -0.004 0.000 0.193 286 E C 2.230 178.830 176.600 0.000 0.000 0.988 286 E CA 1.034 57.451 56.400 0.028 0.000 0.804 286 E CB -0.360 29.357 29.700 0.027 0.000 0.745 286 E HN 0.348 nan 8.360 nan 0.000 0.458 287 S N 0.130 115.831 115.700 0.002 0.000 2.395 287 S HA -0.104 4.363 4.470 -0.004 0.000 0.225 287 S C 2.194 176.795 174.600 0.003 0.000 1.027 287 S CA 1.536 59.735 58.200 -0.002 0.000 0.965 287 S CB -0.768 62.433 63.200 0.003 0.000 0.812 287 S HN 0.346 nan 8.310 nan 0.000 0.482 288 T N 0.878 115.437 114.554 0.008 0.000 2.821 288 T HA 0.153 4.501 4.350 -0.004 0.000 0.267 288 T C 2.019 176.725 174.700 0.011 0.000 1.046 288 T CA 0.978 63.084 62.100 0.010 0.000 1.139 288 T CB -0.854 68.021 68.868 0.011 0.000 0.871 288 T HN 0.517 nan 8.240 nan 0.000 0.454 289 A N 1.553 124.382 122.820 0.014 0.000 2.076 289 A HA 0.107 4.425 4.320 -0.004 0.000 0.220 289 A C 2.310 179.901 177.584 0.010 0.000 1.160 289 A CA 1.587 53.635 52.037 0.020 0.000 0.653 289 A CB -0.760 18.262 19.000 0.036 0.000 0.801 289 A HN 0.983 nan 8.150 nan 0.000 0.455 290 V N -4.839 115.074 119.914 -0.002 0.000 3.176 290 V HA 0.601 4.719 4.120 -0.004 0.000 0.332 290 V C 1.004 177.098 176.094 0.001 0.000 1.414 290 V CA 0.299 62.595 62.300 -0.007 0.000 1.133 290 V CB -0.787 31.018 31.823 -0.029 0.000 1.088 290 V HN 1.400 nan 8.190 nan 0.000 0.473 291 G N 0.949 109.753 108.800 0.005 0.000 2.198 291 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.260 291 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.260 291 G C -0.406 174.500 174.900 0.010 0.000 1.025 291 G CA 0.699 45.804 45.100 0.008 0.000 0.769 291 G HN 0.558 nan 8.290 nan 0.000 0.507 292 L N 1.072 122.301 121.223 0.009 0.000 2.334 292 L HA 0.671 5.009 4.340 -0.004 0.000 0.272 292 L C -1.539 175.338 176.870 0.012 0.000 1.020 292 L CA -2.218 52.630 54.840 0.013 0.000 0.812 292 L CB 1.411 43.477 42.059 0.012 0.000 1.264 292 L HN -0.054 nan 8.230 nan 0.000 0.439 293 P HA 0.115 nan 4.420 nan 0.000 0.271 293 P C -0.838 176.470 177.300 0.014 0.000 1.218 293 P CA -0.478 62.631 63.100 0.014 0.000 0.780 293 P CB 0.227 31.936 31.700 0.016 0.000 0.901 294 T N 0.908 115.469 114.554 0.012 0.000 2.817 294 T HA 0.293 4.641 4.350 -0.004 0.000 0.295 294 T C -2.090 172.618 174.700 0.014 0.000 0.958 294 T CA -1.115 60.992 62.100 0.011 0.000 1.157 294 T CB -0.836 68.038 68.868 0.010 0.000 0.898 294 T HN 0.245 nan 8.240 nan 0.000 0.536 295 P HA 0.326 nan 4.420 nan 0.000 0.276 295 P C -0.017 177.293 177.300 0.016 0.000 1.252 295 P CA -0.901 62.208 63.100 0.015 0.000 0.802 295 P CB 0.578 32.286 31.700 0.012 0.000 1.035 296 K N 0.981 121.392 120.400 0.017 0.000 2.401 296 K HA 0.170 4.488 4.320 -0.004 0.000 0.278 296 K C -0.134 176.472 176.600 0.010 0.000 1.018 296 K CA -0.058 56.241 56.287 0.020 0.000 0.981 296 K CB 0.059 32.571 32.500 0.021 0.000 0.933 296 K HN 0.491 nan 8.250 nan 0.000 0.477 297 L N 4.446 125.684 121.223 0.024 0.000 2.264 297 L HA 0.286 4.624 4.340 -0.004 0.000 0.289 297 L C -0.819 176.040 176.870 -0.019 0.000 1.044 297 L CA -0.628 54.223 54.840 0.017 0.000 0.807 297 L CB 1.273 43.377 42.059 0.075 0.000 1.192 297 L HN 0.216 nan 8.230 nan 0.000 0.425 298 V N 5.418 125.263 119.914 -0.115 0.000 2.769 298 V HA 0.571 4.689 4.120 -0.004 0.000 0.312 298 V C -0.376 175.524 176.094 -0.324 0.000 1.061 298 V CA -0.600 61.545 62.300 -0.258 0.000 0.931 298 V CB 2.505 34.114 31.823 -0.356 0.000 1.010 298 V HN 0.524 nan 8.190 nan 0.000 0.433 299 V N 2.688 122.327 119.914 -0.458 0.000 2.925 299 V HA 0.523 4.641 4.120 -0.004 0.000 0.311 299 V C -0.651 175.266 176.094 -0.295 0.000 1.104 299 V CA -0.400 61.638 62.300 -0.437 0.000 0.954 299 V CB 2.494 33.819 31.823 -0.829 0.000 1.022 299 V HN 1.023 nan 8.190 nan 0.000 0.427 300 E N 5.208 125.330 120.200 -0.131 0.000 3.588 300 E HA 0.281 4.629 4.350 -0.004 0.000 0.213 300 E C -2.655 173.949 176.600 0.008 0.000 1.168 300 E CA -1.467 54.920 56.400 -0.021 0.000 1.254 300 E CB 1.053 30.767 29.700 0.024 0.000 1.302 300 E HN 0.472 nan 8.360 nan 0.000 0.429 301 P HA 0.077 nan 4.420 nan 0.000 0.280 301 P C 0.346 177.699 177.300 0.089 0.000 1.244 301 P CA 0.078 63.217 63.100 0.065 0.000 0.784 301 P CB 2.063 33.797 31.700 0.056 0.000 0.913 302 G N 3.275 112.121 108.800 0.077 0.000 2.724 302 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.217 302 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.217 302 G C 1.520 176.532 174.900 0.187 0.000 1.251 302 G CA -0.027 45.096 45.100 0.038 0.000 0.867 302 G HN 0.427 nan 8.290 nan 0.000 0.590 303 R N 0.482 121.109 120.500 0.212 0.000 2.119 303 R HA -0.126 4.212 4.340 -0.004 0.000 0.246 303 R C 2.615 178.990 176.300 0.124 0.000 1.146 303 R CA 1.712 57.945 56.100 0.221 0.000 0.962 303 R CB -0.332 30.150 30.300 0.304 0.000 0.863 303 R HN 0.318 nan 8.270 nan 0.000 0.442 304 A N 0.088 122.974 122.820 0.110 0.000 2.168 304 A HA -0.022 4.296 4.320 -0.004 0.000 0.215 304 A C 1.802 179.378 177.584 -0.013 0.000 1.152 304 A CA 0.719 52.790 52.037 0.057 0.000 0.716 304 A CB -0.044 19.004 19.000 0.080 0.000 0.794 304 A HN 0.235 nan 8.150 nan 0.000 0.465 305 I N -1.412 119.136 120.570 -0.035 0.000 2.685 305 I HA 0.057 4.225 4.170 -0.004 0.000 0.251 305 I C 2.633 178.503 176.117 -0.411 0.000 1.102 305 I CA 1.400 62.526 61.300 -0.290 0.000 1.442 305 I CB -1.304 36.465 38.000 -0.385 0.000 1.194 305 I HN 0.286 nan 8.210 nan 0.000 0.448 306 A N 0.748 123.501 122.820 -0.111 0.000 2.030 306 A HA 0.217 4.534 4.320 -0.004 0.000 0.215 306 A C 2.281 179.942 177.584 0.129 0.000 1.164 306 A CA 1.081 53.187 52.037 0.115 0.000 0.697 306 A CB -0.916 18.318 19.000 0.389 0.000 0.827 306 A HN 0.382 nan 8.150 nan 0.000 0.457 307 G N 0.849 109.697 108.800 0.079 0.000 2.484 307 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.215 307 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.215 307 G C -0.390 174.513 174.900 0.005 0.000 1.219 307 G CA 1.310 46.446 45.100 0.059 0.000 0.791 307 G HN 0.473 nan 8.290 nan 0.000 0.550 308 P HA 0.057 nan 4.420 nan 0.000 0.221 308 P C 1.821 179.120 177.300 -0.001 0.000 1.150 308 P CA 1.465 64.528 63.100 -0.062 0.000 0.800 308 P CB -0.256 31.407 31.700 -0.062 0.000 0.787 309 G N -1.321 107.515 108.800 0.061 0.000 2.813 309 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.209 309 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.209 309 G C 0.332 175.303 174.900 0.118 0.000 1.150 309 G CA 0.523 45.690 45.100 0.111 0.000 0.785 309 G HN 0.376 nan 8.290 nan 0.000 0.535 310 T N -0.305 114.304 114.554 0.092 0.000 2.841 310 T HA 0.614 4.962 4.350 -0.004 0.000 0.283 310 T C -0.472 174.257 174.700 0.049 0.000 1.000 310 T CA -0.948 61.204 62.100 0.087 0.000 0.977 310 T CB 1.641 70.563 68.868 0.090 0.000 0.979 310 T HN 0.324 nan 8.240 nan 0.000 0.446 311 I N 0.939 121.530 120.570 0.035 0.000 2.797 311 I HA 0.785 4.953 4.170 -0.004 0.000 0.307 311 I C -0.296 175.736 176.117 -0.142 0.000 1.033 311 I CA -0.729 60.554 61.300 -0.029 0.000 1.071 311 I CB 2.183 40.221 38.000 0.062 0.000 1.255 311 I HN 0.490 nan 8.210 nan 0.000 0.445 312 T N 5.010 119.393 114.554 -0.285 0.000 2.779 312 T HA 0.594 4.942 4.350 -0.004 0.000 0.280 312 T C -0.756 173.634 174.700 -0.516 0.000 0.987 312 T CA -0.229 61.503 62.100 -0.613 0.000 0.966 312 T CB 1.143 69.445 68.868 -0.943 0.000 0.933 312 T HN 0.595 nan 8.240 nan 0.000 0.442 313 L N 4.598 125.530 121.223 -0.485 0.000 2.296 313 L HA 0.662 5.000 4.340 -0.004 0.000 0.286 313 L C -1.676 175.003 176.870 -0.318 0.000 1.023 313 L CA -0.410 54.284 54.840 -0.243 0.000 0.812 313 L CB 0.422 42.429 42.059 -0.086 0.000 1.223 313 L HN 0.561 nan 8.230 nan 0.000 0.421 314 Y N 2.121 122.413 120.300 -0.015 0.000 2.570 314 Y HA 0.507 5.055 4.550 -0.004 0.000 0.345 314 Y C -0.285 175.621 175.900 0.009 0.000 1.014 314 Y CA -0.803 57.290 58.100 -0.012 0.000 1.063 314 Y CB 1.608 40.057 38.460 -0.018 0.000 1.272 314 Y HN 0.554 nan 8.280 nan 0.000 0.477 315 E N 1.106 121.429 120.200 0.205 0.000 2.156 315 E HA 0.459 4.807 4.350 -0.004 0.000 0.279 315 E C -1.357 175.290 176.600 0.078 0.000 0.965 315 E CA -0.643 55.825 56.400 0.113 0.000 0.789 315 E CB 1.162 30.909 29.700 0.079 0.000 1.098 315 E HN 0.466 nan 8.360 nan 0.000 0.397 316 V N 4.754 124.701 119.914 0.055 0.000 2.485 316 V HA 0.075 4.193 4.120 -0.004 0.000 0.287 316 V C 1.130 177.236 176.094 0.019 0.000 1.022 316 V CA 1.020 63.335 62.300 0.025 0.000 1.067 316 V CB 1.063 32.901 31.823 0.026 0.000 0.967 316 V HN 0.951 nan 8.190 nan 0.000 0.479 317 G N 4.007 112.810 108.800 0.006 0.000 2.641 317 G HA2 0.189 4.147 3.960 -0.004 0.000 0.207 317 G HA3 0.189 4.147 3.960 -0.004 0.000 0.207 317 G C 0.466 175.368 174.900 0.003 0.000 1.137 317 G CA 0.371 45.473 45.100 0.003 0.000 0.824 317 G HN 0.617 nan 8.290 nan 0.000 0.547 318 T N -0.179 114.376 114.554 0.003 0.000 2.933 318 T HA 0.547 4.895 4.350 -0.004 0.000 0.305 318 T C -1.424 173.287 174.700 0.019 0.000 1.092 318 T CA -0.346 61.759 62.100 0.008 0.000 1.008 318 T CB 2.841 71.711 68.868 0.004 0.000 1.102 318 T HN -0.025 nan 8.240 nan 0.000 0.469 319 V N 2.778 122.705 119.914 0.022 0.000 2.482 319 V HA 0.588 4.706 4.120 -0.004 0.000 0.295 319 V C -0.312 175.803 176.094 0.035 0.000 1.026 319 V CA -0.783 61.537 62.300 0.033 0.000 0.856 319 V CB 1.687 33.524 31.823 0.024 0.000 1.001 319 V HN 0.774 nan 8.190 nan 0.000 0.424 320 K N 2.673 123.110 120.400 0.062 0.000 2.426 320 K HA 0.457 4.775 4.320 -0.004 0.000 0.254 320 K C -1.193 175.458 176.600 0.085 0.000 0.936 320 K CA -0.675 55.640 56.287 0.048 0.000 0.801 320 K CB 1.758 34.265 32.500 0.012 0.000 1.139 320 K HN 0.659 nan 8.250 nan 0.000 0.424 321 D N 3.051 123.485 120.400 0.055 0.000 2.338 321 D HA 0.145 4.783 4.640 -0.004 0.000 0.255 321 D C -1.014 175.354 176.300 0.113 0.000 1.237 321 D CA -0.057 53.990 54.000 0.080 0.000 0.883 321 D CB 0.849 41.658 40.800 0.014 0.000 1.087 321 D HN 0.113 nan 8.370 nan 0.000 0.485 322 V N 5.123 125.134 119.914 0.163 0.000 2.384 322 V HA 0.167 4.285 4.120 -0.004 0.000 0.287 322 V C 0.082 176.248 176.094 0.120 0.000 1.020 322 V CA -1.078 61.273 62.300 0.085 0.000 0.850 322 V CB 1.625 33.408 31.823 -0.066 0.000 0.987 322 V HN 0.557 nan 8.190 nan 0.000 0.436 323 D N 4.724 125.151 120.400 0.045 0.000 2.450 323 D HA 0.035 4.673 4.640 -0.004 0.000 0.247 323 D C 0.855 177.100 176.300 -0.092 0.000 1.162 323 D CA -0.033 53.896 54.000 -0.119 0.000 0.879 323 D CB 2.082 42.822 40.800 -0.101 0.000 1.163 323 D HN 0.446 nan 8.370 nan 0.000 0.472 324 V N -0.230 119.609 119.914 -0.126 0.000 3.604 324 V HA 0.200 4.317 4.120 -0.004 0.000 0.277 324 V C 0.451 176.505 176.094 -0.067 0.000 1.399 324 V CA 0.744 63.010 62.300 -0.056 0.000 1.034 324 V CB -0.210 31.605 31.823 -0.012 0.000 0.824 324 V HN 0.763 nan 8.190 nan 0.000 0.439 325 S N -1.083 114.552 115.700 -0.109 0.000 2.727 325 S HA 0.793 5.261 4.470 -0.004 0.000 0.278 325 S C 0.848 175.383 174.600 -0.109 0.000 1.186 325 S CA 0.063 58.213 58.200 -0.083 0.000 0.836 325 S CB 1.038 64.201 63.200 -0.061 0.000 1.186 325 S HN 1.042 nan 8.310 nan 0.000 0.499 326 A N 0.500 123.277 122.820 -0.071 0.000 2.125 326 A HA 0.153 4.471 4.320 -0.004 0.000 0.219 326 A C 1.829 179.369 177.584 -0.073 0.000 1.156 326 A CA 2.117 54.116 52.037 -0.062 0.000 0.671 326 A CB -1.228 17.754 19.000 -0.030 0.000 0.794 326 A HN 1.541 nan 8.150 nan 0.000 0.459 327 T N -5.376 109.129 114.554 -0.081 0.000 2.986 327 T HA 0.619 4.967 4.350 -0.004 0.000 0.264 327 T C 0.571 175.223 174.700 -0.081 0.000 0.964 327 T CA 0.564 62.633 62.100 -0.052 0.000 0.895 327 T CB -0.116 68.756 68.868 0.005 0.000 1.163 327 T HN 0.600 nan 8.240 nan 0.000 0.517 328 A N 1.290 124.023 122.820 -0.145 0.000 2.281 328 A HA 0.772 5.090 4.320 -0.004 0.000 0.329 328 A C -0.644 176.735 177.584 -0.341 0.000 1.122 328 A CA -0.711 51.262 52.037 -0.108 0.000 0.850 328 A CB 0.697 19.675 19.000 -0.036 0.000 1.207 328 A HN 0.559 nan 8.150 nan 0.000 0.495 329 H N -0.161 118.908 119.070 -0.001 0.000 2.928 329 H HA 0.525 5.079 4.556 -0.004 0.000 0.371 329 H C -0.911 174.410 175.328 -0.011 0.000 1.186 329 H CA -0.627 55.425 56.048 0.007 0.000 1.134 329 H CB 1.976 31.743 29.762 0.009 0.000 1.824 329 H HN 0.754 nan 8.280 nan 0.000 0.554 330 R N 1.384 121.978 120.500 0.157 0.000 2.621 330 R HA 0.347 4.685 4.340 -0.004 0.000 0.292 330 R C -0.899 175.483 176.300 0.136 0.000 0.969 330 R CA -0.959 55.179 56.100 0.065 0.000 0.887 330 R CB 1.743 32.076 30.300 0.056 0.000 1.180 330 R HN 0.456 nan 8.270 nan 0.000 0.450 331 R N 3.390 123.890 120.500 0.001 0.000 2.196 331 R HA 0.177 4.514 4.340 -0.004 0.000 0.340 331 R C -1.542 174.767 176.300 0.015 0.000 1.043 331 R CA -0.117 56.008 56.100 0.043 0.000 0.883 331 R CB 0.137 30.429 30.300 -0.013 0.000 1.078 331 R HN 0.456 nan 8.270 nan 0.000 0.462 332 Y N 3.671 123.954 120.300 -0.028 0.000 2.404 332 Y HA 0.210 4.758 4.550 -0.003 0.000 0.344 332 Y C 0.176 176.059 175.900 -0.028 0.000 0.995 332 Y CA -0.365 57.718 58.100 -0.029 0.000 1.201 332 Y CB 1.516 39.963 38.460 -0.023 0.000 1.151 332 Y HN 0.335 nan 8.280 nan 0.000 0.517 333 V N 3.548 123.485 119.914 0.038 0.000 2.311 333 V HA 0.552 4.669 4.120 -0.004 0.000 0.275 333 V C -0.376 175.712 176.094 -0.008 0.000 1.022 333 V CA -0.325 61.983 62.300 0.014 0.000 0.830 333 V CB 0.638 32.458 31.823 -0.004 0.000 1.012 333 V HN 0.701 nan 8.190 nan 0.000 0.452 334 S N 4.904 120.607 115.700 0.004 0.000 2.562 334 S HA 0.768 5.236 4.470 -0.004 0.000 0.275 334 S C -0.246 174.317 174.600 -0.063 0.000 1.281 334 S CA -0.387 57.799 58.200 -0.024 0.000 1.045 334 S CB 1.677 64.874 63.200 -0.005 0.000 0.962 334 S HN 0.842 nan 8.310 nan 0.000 0.503 335 V N 1.214 121.056 119.914 -0.120 0.000 3.167 335 V HA 0.293 4.411 4.120 -0.004 0.000 0.310 335 V C 0.296 176.314 176.094 -0.128 0.000 1.207 335 V CA -0.630 61.569 62.300 -0.168 0.000 1.059 335 V CB 2.316 33.889 31.823 -0.417 0.000 1.079 335 V HN 0.851 nan 8.190 nan 0.000 0.446 336 D N 0.233 120.608 120.400 -0.041 0.000 2.392 336 D HA 0.163 4.800 4.640 -0.004 0.000 0.228 336 D C 0.567 176.930 176.300 0.105 0.000 1.003 336 D CA 1.382 55.429 54.000 0.077 0.000 0.917 336 D CB 0.300 41.232 40.800 0.220 0.000 0.890 336 D HN 0.703 nan 8.370 nan 0.000 0.532 337 G N -2.054 106.789 108.800 0.072 0.000 3.400 337 G HA2 0.560 4.518 3.960 -0.004 0.000 0.167 337 G HA3 0.560 4.518 3.960 -0.004 0.000 0.167 337 G C 0.298 175.271 174.900 0.122 0.000 1.196 337 G CA 0.266 45.465 45.100 0.164 0.000 1.174 337 G HN 0.445 nan 8.290 nan 0.000 0.681 338 G N -0.771 108.169 108.800 0.233 0.000 2.295 338 G HA2 0.242 4.200 3.960 -0.004 0.000 0.155 338 G HA3 0.242 4.200 3.960 -0.004 0.000 0.155 338 G C 1.231 176.271 174.900 0.234 0.000 1.307 338 G CA 0.768 46.007 45.100 0.232 0.000 1.140 338 G HN 1.372 nan 8.290 nan 0.000 0.470 339 M N 0.995 120.690 119.600 0.158 0.000 2.374 339 M HA 0.114 4.592 4.480 -0.004 0.000 0.264 339 M C 2.348 178.639 176.300 -0.014 0.000 1.067 339 M CA 2.728 58.032 55.300 0.007 0.000 1.103 339 M CB -0.632 31.921 32.600 -0.079 0.000 1.402 339 M HN 0.809 nan 8.290 nan 0.000 0.444 340 S N 2.107 117.822 115.700 0.025 0.000 2.374 340 S HA -0.228 4.240 4.470 -0.004 0.000 0.227 340 S C 1.551 176.249 174.600 0.163 0.000 1.037 340 S CA 1.747 60.030 58.200 0.138 0.000 1.024 340 S CB -0.932 62.474 63.200 0.343 0.000 0.861 340 S HN 0.805 nan 8.310 nan 0.000 0.456 341 D N -0.161 120.377 120.400 0.230 0.000 2.389 341 D HA 0.085 4.723 4.640 -0.004 0.000 0.206 341 D C 0.182 176.656 176.300 0.291 0.000 1.055 341 D CA -0.016 54.161 54.000 0.294 0.000 0.856 341 D CB -0.230 40.757 40.800 0.311 0.000 0.957 341 D HN 0.415 nan 8.370 nan 0.000 0.509 342 N N 0.703 119.520 118.700 0.194 0.000 2.732 342 N HA 0.130 4.868 4.740 -0.004 0.000 0.247 342 N C -0.646 174.930 175.510 0.111 0.000 1.305 342 N CA -0.407 52.733 53.050 0.149 0.000 0.762 342 N CB 0.742 39.253 38.487 0.040 0.000 1.361 342 N HN 0.050 nan 8.380 nan 0.000 0.545 343 I N 1.809 122.443 120.570 0.107 0.000 3.684 343 I HA 0.122 4.290 4.170 -0.004 0.000 0.304 343 I C 1.634 177.774 176.117 0.040 0.000 1.278 343 I CA 0.132 61.453 61.300 0.035 0.000 1.272 343 I CB 0.195 38.178 38.000 -0.028 0.000 1.029 343 I HN 0.357 nan 8.210 nan 0.000 0.458 344 R N -0.285 120.319 120.500 0.174 0.000 2.092 344 R HA -0.099 4.239 4.340 -0.004 0.000 0.231 344 R C 2.019 178.445 176.300 0.210 0.000 1.119 344 R CA 1.820 58.087 56.100 0.278 0.000 0.970 344 R CB -0.508 30.078 30.300 0.477 0.000 0.864 344 R HN 0.332 nan 8.270 nan 0.000 0.440 345 T N 1.176 115.869 114.554 0.232 0.000 2.652 345 T HA -0.188 4.160 4.350 -0.004 0.000 0.267 345 T C 1.982 176.710 174.700 0.047 0.000 1.039 345 T CA 1.692 63.883 62.100 0.152 0.000 1.153 345 T CB -0.293 68.676 68.868 0.168 0.000 0.863 345 T HN 0.375 nan 8.240 nan 0.000 0.428 346 A N 0.775 123.601 122.820 0.009 0.000 1.930 346 A HA 0.037 4.355 4.320 -0.004 0.000 0.217 346 A C 2.251 179.764 177.584 -0.118 0.000 1.175 346 A CA 1.238 53.248 52.037 -0.045 0.000 0.627 346 A CB -0.675 18.293 19.000 -0.054 0.000 0.815 346 A HN 0.400 nan 8.150 nan 0.000 0.443 347 L N -2.325 118.773 121.223 -0.208 0.000 2.131 347 L HA 0.056 4.394 4.340 -0.004 0.000 0.206 347 L C 1.635 178.203 176.870 -0.503 0.000 1.087 347 L CA 1.790 56.361 54.840 -0.449 0.000 0.767 347 L CB -0.290 41.349 42.059 -0.700 0.000 0.917 347 L HN 0.478 nan 8.230 nan 0.000 0.441 348 Y N -1.456 118.816 120.300 -0.048 0.000 2.527 348 Y HA 0.436 4.984 4.550 -0.004 0.000 0.247 348 Y C 1.574 177.418 175.900 -0.094 0.000 1.138 348 Y CA -0.046 58.004 58.100 -0.083 0.000 1.228 348 Y CB 0.439 38.833 38.460 -0.111 0.000 1.252 348 Y HN 0.113 nan 8.280 nan 0.000 0.531 349 G N 1.416 110.242 108.800 0.044 0.000 2.198 349 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.260 349 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.260 349 G C 0.423 175.310 174.900 -0.021 0.000 1.025 349 G CA 0.027 45.132 45.100 0.009 0.000 0.769 349 G HN 0.619 nan 8.290 nan 0.000 0.507 350 A N -0.850 121.961 122.820 -0.015 0.000 2.555 350 A HA 0.510 4.828 4.320 -0.004 0.000 0.233 350 A C 0.593 178.062 177.584 -0.191 0.000 1.060 350 A CA 0.868 52.783 52.037 -0.203 0.000 0.759 350 A CB 0.257 19.107 19.000 -0.250 0.000 0.995 350 A HN 0.666 nan 8.150 nan 0.000 0.506 351 Q N 0.063 119.650 119.800 -0.354 0.000 2.331 351 Q HA 0.545 4.883 4.340 -0.004 0.000 0.267 351 Q C -1.761 174.070 176.000 -0.282 0.000 1.006 351 Q CA -0.092 55.607 55.803 -0.174 0.000 0.818 351 Q CB 1.888 30.581 28.738 -0.075 0.000 1.276 351 Q HN 0.744 nan 8.270 nan 0.000 0.450 352 Y N 0.052 120.389 120.300 0.062 0.000 2.549 352 Y HA 0.327 4.875 4.550 -0.003 0.000 0.339 352 Y C -0.236 175.742 175.900 0.130 0.000 1.053 352 Y CA -0.967 57.209 58.100 0.127 0.000 1.105 352 Y CB 1.635 40.166 38.460 0.118 0.000 1.258 352 Y HN 0.515 nan 8.280 nan 0.000 0.478 353 D N 1.043 121.624 120.400 0.302 0.000 2.193 353 D HA 0.421 5.059 4.640 -0.004 0.000 0.244 353 D C -1.504 174.972 176.300 0.294 0.000 1.064 353 D CA -0.140 54.020 54.000 0.267 0.000 0.845 353 D CB 1.648 42.588 40.800 0.233 0.000 1.148 353 D HN 0.329 nan 8.370 nan 0.000 0.464 354 V N 4.273 124.385 119.914 0.330 0.000 2.735 354 V HA 0.790 4.908 4.120 -0.004 0.000 0.310 354 V C -1.423 174.884 176.094 0.355 0.000 1.061 354 V CA -0.533 61.968 62.300 0.335 0.000 0.913 354 V CB 1.715 33.669 31.823 0.219 0.000 1.005 354 V HN 0.485 nan 8.190 nan 0.000 0.428 355 R N 3.956 124.673 120.500 0.361 0.000 2.651 355 R HA 0.565 4.903 4.340 -0.004 0.000 0.278 355 R C -1.277 175.104 176.300 0.135 0.000 1.010 355 R CA -0.884 55.341 56.100 0.208 0.000 0.896 355 R CB 1.603 31.944 30.300 0.069 0.000 1.211 355 R HN 0.761 nan 8.270 nan 0.000 0.456 356 L N 3.353 124.625 121.223 0.082 0.000 2.462 356 L HA 0.134 4.472 4.340 -0.004 0.000 0.272 356 L C 0.733 177.608 176.870 0.009 0.000 1.166 356 L CA 0.551 55.424 54.840 0.054 0.000 0.880 356 L CB 0.809 42.896 42.059 0.046 0.000 1.142 356 L HN 0.626 nan 8.230 nan 0.000 0.473 357 V N 0.276 120.202 119.914 0.020 0.000 3.502 357 V HA 0.209 4.327 4.120 -0.004 0.000 0.288 357 V C 1.175 177.268 176.094 -0.001 0.000 1.461 357 V CA 0.825 63.118 62.300 -0.011 0.000 1.029 357 V CB -0.020 31.811 31.823 0.012 0.000 0.843 357 V HN 0.841 nan 8.190 nan 0.000 0.438 358 S N 1.050 116.758 115.700 0.014 0.000 2.517 358 S HA 0.346 4.814 4.470 -0.004 0.000 0.214 358 S C 0.842 175.447 174.600 0.007 0.000 0.991 358 S CA -0.050 58.159 58.200 0.015 0.000 0.906 358 S CB -0.033 63.182 63.200 0.025 0.000 0.789 358 S HN 0.892 nan 8.310 nan 0.000 0.513 359 R N -0.728 119.774 120.500 0.004 0.000 2.766 359 R HA 0.696 5.034 4.340 -0.004 0.000 0.270 359 R C -2.058 174.240 176.300 -0.003 0.000 1.035 359 R CA -1.004 55.097 56.100 0.001 0.000 0.911 359 R CB 1.050 31.355 30.300 0.008 0.000 1.243 359 R HN -0.034 nan 8.270 nan 0.000 0.460 360 V N 1.271 121.183 119.914 -0.004 0.000 2.370 360 V HA 0.323 4.441 4.120 -0.004 0.000 0.279 360 V C -0.085 176.012 176.094 0.005 0.000 1.029 360 V CA -0.397 61.901 62.300 -0.003 0.000 0.870 360 V CB 1.375 33.193 31.823 -0.008 0.000 0.984 360 V HN 0.762 nan 8.190 nan 0.000 0.451 361 S N 2.486 118.193 115.700 0.011 0.000 2.578 361 S HA 0.347 4.815 4.470 -0.004 0.000 0.283 361 S C 0.363 174.973 174.600 0.017 0.000 1.195 361 S CA -0.654 57.556 58.200 0.017 0.000 1.050 361 S CB 1.064 64.280 63.200 0.027 0.000 1.012 361 S HN 0.777 nan 8.310 nan 0.000 0.511 362 D N 2.081 122.491 120.400 0.016 0.000 2.369 362 D HA 0.287 4.925 4.640 -0.004 0.000 0.211 362 D C 0.449 176.762 176.300 0.021 0.000 1.077 362 D CA 0.068 54.078 54.000 0.015 0.000 0.842 362 D CB 0.320 41.126 40.800 0.011 0.000 0.947 362 D HN 0.550 nan 8.370 nan 0.000 0.509 363 A N 2.250 125.086 122.820 0.027 0.000 2.407 363 A HA 0.432 4.750 4.320 -0.004 0.000 0.248 363 A C -2.073 175.539 177.584 0.047 0.000 1.082 363 A CA -0.920 51.138 52.037 0.034 0.000 0.785 363 A CB 0.052 19.073 19.000 0.035 0.000 1.020 363 A HN -0.073 nan 8.150 nan 0.000 0.489 364 P HA 0.223 nan 4.420 nan 0.000 0.272 364 P C -2.718 174.652 177.300 0.117 0.000 1.223 364 P CA -1.100 62.041 63.100 0.069 0.000 0.784 364 P CB -0.098 31.641 31.700 0.066 0.000 0.923 365 P HA 0.153 nan 4.420 nan 0.000 0.272 365 P C -0.661 176.922 177.300 0.471 0.000 1.223 365 P CA 0.011 63.289 63.100 0.297 0.000 0.784 365 P CB 0.756 32.595 31.700 0.232 0.000 0.923 366 V N 3.340 123.542 119.914 0.480 0.000 2.851 366 V HA 0.321 4.439 4.120 -0.004 0.000 0.307 366 V C -2.488 173.454 176.094 -0.253 0.000 1.129 366 V CA -2.178 60.222 62.300 0.167 0.000 0.932 366 V CB 2.579 34.449 31.823 0.079 0.000 1.024 366 V HN 0.485 nan 8.190 nan 0.000 0.426 367 P HA 0.476 nan 4.420 nan 0.000 0.271 367 P C -0.928 176.061 177.300 -0.518 0.000 1.216 367 P CA 0.135 62.563 63.100 -1.120 0.000 0.776 367 P CB 0.980 32.108 31.700 -0.952 0.000 0.881 368 A N 2.877 125.412 122.820 -0.475 0.000 2.594 368 A HA 0.806 5.124 4.320 -0.004 0.000 0.291 368 A C -1.043 176.336 177.584 -0.342 0.000 1.105 368 A CA -0.782 51.071 52.037 -0.308 0.000 0.694 368 A CB 1.671 20.561 19.000 -0.183 0.000 1.291 368 A HN 0.505 nan 8.150 nan 0.000 0.410 369 R N 0.612 120.854 120.500 -0.431 0.000 2.532 369 R HA 0.615 4.953 4.340 -0.004 0.000 0.297 369 R C -1.994 174.124 176.300 -0.302 0.000 0.984 369 R CA -0.598 55.233 56.100 -0.447 0.000 0.884 369 R CB 1.350 31.143 30.300 -0.845 0.000 1.182 369 R HN 0.687 nan 8.270 nan 0.000 0.442 370 L N 6.384 127.508 121.223 -0.165 0.000 2.265 370 L HA 0.463 4.801 4.340 -0.004 0.000 0.288 370 L C -0.892 175.918 176.870 -0.100 0.000 1.058 370 L CA -0.246 54.525 54.840 -0.114 0.000 0.809 370 L CB 1.459 43.471 42.059 -0.077 0.000 1.179 370 L HN 0.516 nan 8.230 nan 0.000 0.429 371 V N 2.348 122.214 119.914 -0.079 0.000 3.040 371 V HA 1.009 5.127 4.120 -0.004 0.000 0.312 371 V C 0.267 176.323 176.094 -0.063 0.000 1.115 371 V CA -0.169 62.119 62.300 -0.021 0.000 0.998 371 V CB 1.097 32.977 31.823 0.094 0.000 1.042 371 V HN 0.761 nan 8.190 nan 0.000 0.433 372 G N 1.429 110.220 108.800 -0.014 0.000 2.531 372 G HA2 0.508 4.466 3.960 -0.004 0.000 0.281 372 G HA3 0.508 4.466 3.960 -0.004 0.000 0.281 372 G C 0.191 175.080 174.900 -0.019 0.000 1.382 372 G CA -0.201 44.889 45.100 -0.017 0.000 1.045 372 G HN 1.180 nan 8.290 nan 0.000 0.533 373 K N -1.326 119.017 120.400 -0.094 0.000 2.387 373 K HA 0.275 4.593 4.320 -0.004 0.000 0.203 373 K C -0.104 176.371 176.600 -0.208 0.000 1.030 373 K CA -0.304 55.895 56.287 -0.148 0.000 1.099 373 K CB 0.074 32.469 32.500 -0.175 0.000 0.863 373 K HN 0.461 nan 8.250 nan 0.000 0.529 374 H N 0.148 119.210 119.070 -0.013 0.000 2.707 374 H HA 0.123 4.677 4.556 -0.004 0.000 0.359 374 H C -0.197 175.110 175.328 -0.035 0.000 1.113 374 H CA -0.409 55.613 56.048 -0.044 0.000 1.422 374 H CB 0.875 30.659 29.762 0.036 0.000 1.443 374 H HN 0.180 nan 8.280 nan 0.000 0.591 375 C N 3.272 122.592 119.300 0.033 0.000 3.305 375 C HA 0.134 4.592 4.460 -0.004 0.000 0.566 375 C C 0.529 175.558 174.990 0.065 0.000 1.178 375 C CA 0.169 59.195 59.018 0.013 0.000 1.317 375 C CB -2.304 25.413 27.740 -0.037 0.000 1.634 375 C HN 0.706 nan 8.230 nan 0.000 0.643 376 E N -0.521 119.745 120.200 0.111 0.000 2.311 376 E HA 0.191 4.539 4.350 -0.004 0.000 0.281 376 E C 0.456 177.112 176.600 0.094 0.000 0.905 376 E CA -0.309 56.164 56.400 0.121 0.000 0.778 376 E CB 1.259 31.083 29.700 0.208 0.000 1.240 376 E HN 0.105 nan 8.360 nan 0.000 0.410 377 S N 2.266 118.003 115.700 0.063 0.000 2.387 377 S HA -0.140 4.328 4.470 -0.004 0.000 0.230 377 S C 1.515 176.156 174.600 0.070 0.000 1.035 377 S CA 1.599 59.832 58.200 0.056 0.000 1.014 377 S CB -0.134 63.087 63.200 0.035 0.000 0.836 377 S HN 0.680 nan 8.310 nan 0.000 0.466 378 G N 0.571 109.407 108.800 0.059 0.000 2.848 378 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.208 378 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.208 378 G C 0.199 175.131 174.900 0.053 0.000 1.152 378 G CA -0.061 45.066 45.100 0.046 0.000 0.789 378 G HN 0.423 nan 8.290 nan 0.000 0.531 379 D N 0.926 121.378 120.400 0.086 0.000 2.541 379 D HA 0.168 4.806 4.640 -0.004 0.000 0.231 379 D C -0.011 176.340 176.300 0.086 0.000 1.163 379 D CA -0.087 53.976 54.000 0.105 0.000 1.077 379 D CB -0.579 40.334 40.800 0.189 0.000 1.110 379 D HN 0.130 nan 8.370 nan 0.000 0.499 380 I N 3.408 124.012 120.570 0.057 0.000 2.465 380 I HA 0.243 4.411 4.170 -0.004 0.000 0.291 380 I C 1.134 177.267 176.117 0.028 0.000 1.014 380 I CA -0.748 60.574 61.300 0.037 0.000 1.093 380 I CB 2.095 40.115 38.000 0.034 0.000 1.267 380 I HN 0.172 nan 8.210 nan 0.000 0.431 381 I N 5.009 125.578 120.570 -0.002 0.000 2.729 381 I HA 0.123 4.291 4.170 -0.004 0.000 0.256 381 I C 0.020 176.166 176.117 0.048 0.000 1.115 381 I CA 0.689 61.985 61.300 -0.007 0.000 1.446 381 I CB 0.286 38.230 38.000 -0.093 0.000 1.176 381 I HN 0.202 nan 8.210 nan 0.000 0.446 382 V N 1.697 121.630 119.914 0.032 0.000 2.488 382 V HA 0.292 4.410 4.120 -0.004 0.000 0.293 382 V C 0.771 176.869 176.094 0.006 0.000 1.027 382 V CA -0.638 61.709 62.300 0.077 0.000 0.862 382 V CB 1.885 33.770 31.823 0.103 0.000 1.008 382 V HN 0.151 nan 8.190 nan 0.000 0.428 383 R N 2.151 122.661 120.500 0.017 0.000 2.062 383 R HA -0.002 4.336 4.340 -0.004 0.000 0.231 383 R C -0.066 176.192 176.300 -0.069 0.000 1.136 383 R CA 1.342 57.423 56.100 -0.030 0.000 0.948 383 R CB 0.353 30.653 30.300 -0.001 0.000 0.845 383 R HN 0.740 nan 8.270 nan 0.000 0.430 384 D N -0.041 120.344 120.400 -0.025 0.000 2.481 384 D HA 0.202 4.840 4.640 -0.004 0.000 0.246 384 D C -0.802 175.502 176.300 0.007 0.000 1.109 384 D CA -0.022 53.949 54.000 -0.049 0.000 0.845 384 D CB 2.190 42.980 40.800 -0.017 0.000 1.160 384 D HN 0.099 nan 8.370 nan 0.000 0.534 385 T N 0.777 115.285 114.554 -0.076 0.000 2.671 385 T HA 0.578 4.926 4.350 -0.004 0.000 0.300 385 T C -1.922 172.698 174.700 -0.132 0.000 1.238 385 T CA -0.518 61.613 62.100 0.052 0.000 1.020 385 T CB 0.841 69.770 68.868 0.103 0.000 1.503 385 T HN 0.308 nan 8.240 nan 0.000 0.497 386 W N 1.257 122.584 121.300 0.045 0.000 2.883 386 W HA 0.675 5.334 4.660 -0.002 0.000 0.335 386 W C -0.687 175.858 176.519 0.043 0.000 1.083 386 W CA -0.496 56.873 57.345 0.040 0.000 1.233 386 W CB 1.848 31.336 29.460 0.047 0.000 1.412 386 W HN 0.573 nan 8.180 nan 0.000 0.490 387 V N 0.295 120.338 119.914 0.214 0.000 3.102 387 V HA 0.747 4.865 4.120 -0.004 0.000 0.312 387 V C -2.839 173.345 176.094 0.150 0.000 1.135 387 V CA -3.539 58.850 62.300 0.148 0.000 1.022 387 V CB 1.757 33.623 31.823 0.071 0.000 1.056 387 V HN 0.268 nan 8.190 nan 0.000 0.436 388 P HA 0.163 nan 4.420 nan 0.000 0.268 388 P C 0.089 177.432 177.300 0.072 0.000 1.205 388 P CA 0.337 63.491 63.100 0.089 0.000 0.771 388 P CB 0.475 32.214 31.700 0.064 0.000 0.858 389 D N 1.978 122.420 120.400 0.069 0.000 2.311 389 D HA -0.182 4.456 4.640 -0.004 0.000 0.212 389 D C 0.735 177.053 176.300 0.031 0.000 0.972 389 D CA 1.222 55.251 54.000 0.049 0.000 0.887 389 D CB -0.139 40.690 40.800 0.048 0.000 0.915 389 D HN 0.365 nan 8.370 nan 0.000 0.497 390 D N -0.548 119.871 120.400 0.032 0.000 2.424 390 D HA 0.001 4.639 4.640 -0.004 0.000 0.220 390 D C 0.764 177.079 176.300 0.025 0.000 1.150 390 D CA -0.599 53.415 54.000 0.023 0.000 0.831 390 D CB -1.006 39.806 40.800 0.021 0.000 0.981 390 D HN 0.289 nan 8.370 nan 0.000 0.500 391 I N 1.695 122.283 120.570 0.030 0.000 2.845 391 I HA -0.047 4.121 4.170 -0.004 0.000 0.296 391 I C 0.302 176.433 176.117 0.024 0.000 1.216 391 I CA 0.410 61.729 61.300 0.030 0.000 1.438 391 I CB 0.187 38.208 38.000 0.035 0.000 1.342 391 I HN 0.122 nan 8.210 nan 0.000 0.577 392 R N 5.527 126.041 120.500 0.023 0.000 2.707 392 R HA 0.651 4.989 4.340 -0.004 0.000 0.272 392 R C -2.973 173.339 176.300 0.020 0.000 1.011 392 R CA -2.042 54.069 56.100 0.019 0.000 0.893 392 R CB 0.667 30.977 30.300 0.017 0.000 1.233 392 R HN 0.195 nan 8.270 nan 0.000 0.464 393 P HA 0.084 nan 4.420 nan 0.000 0.268 393 P C 0.493 177.805 177.300 0.020 0.000 1.205 393 P CA 1.353 64.463 63.100 0.017 0.000 0.771 393 P CB 0.900 32.608 31.700 0.012 0.000 0.858 394 G N 1.648 110.462 108.800 0.024 0.000 2.234 394 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.235 394 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.235 394 G C 0.049 174.968 174.900 0.032 0.000 0.997 394 G CA -0.312 44.804 45.100 0.026 0.000 0.623 394 G HN 0.501 nan 8.290 nan 0.000 0.514 395 D N 0.899 121.318 120.400 0.033 0.000 2.423 395 D HA 0.459 5.097 4.640 -0.004 0.000 0.238 395 D C 1.010 177.342 176.300 0.053 0.000 1.142 395 D CA 0.324 54.347 54.000 0.039 0.000 0.884 395 D CB 0.700 41.522 40.800 0.038 0.000 1.199 395 D HN 0.399 nan 8.370 nan 0.000 0.438 396 L N 1.400 122.657 121.223 0.057 0.000 2.309 396 L HA 0.517 4.854 4.340 -0.004 0.000 0.282 396 L C 0.138 177.063 176.870 0.092 0.000 1.036 396 L CA -1.065 53.821 54.840 0.078 0.000 0.806 396 L CB 1.457 43.556 42.059 0.068 0.000 1.220 396 L HN 0.119 nan 8.230 nan 0.000 0.429 397 V N -0.175 119.818 119.914 0.133 0.000 2.864 397 V HA 1.005 5.123 4.120 -0.004 0.000 0.314 397 V C -0.370 175.852 176.094 0.214 0.000 1.073 397 V CA -0.585 61.814 62.300 0.164 0.000 0.956 397 V CB 1.729 33.647 31.823 0.158 0.000 1.023 397 V HN 0.863 nan 8.190 nan 0.000 0.435 398 A N 2.723 125.695 122.820 0.254 0.000 2.386 398 A HA 0.884 5.202 4.320 -0.004 0.000 0.311 398 A C -0.867 176.910 177.584 0.322 0.000 1.068 398 A CA -0.723 51.473 52.037 0.265 0.000 0.743 398 A CB 2.025 21.212 19.000 0.311 0.000 1.258 398 A HN 1.338 nan 8.150 nan 0.000 0.429 399 V N 1.803 121.815 119.914 0.163 0.000 2.398 399 V HA 0.625 4.743 4.120 -0.004 0.000 0.286 399 V C 0.775 176.803 176.094 -0.109 0.000 1.026 399 V CA -0.213 62.130 62.300 0.071 0.000 0.868 399 V CB 1.102 32.943 31.823 0.030 0.000 0.982 399 V HN 1.207 nan 8.190 nan 0.000 0.443 400 A N 3.985 126.617 122.820 -0.313 0.000 2.286 400 A HA 0.756 5.073 4.320 -0.004 0.000 0.286 400 A C 1.045 178.545 177.584 -0.139 0.000 1.097 400 A CA 0.120 51.798 52.037 -0.598 0.000 0.821 400 A CB 0.436 18.534 19.000 -1.504 0.000 1.076 400 A HN 2.365 nan 8.150 nan 0.000 0.490 401 A N 0.474 123.196 122.820 -0.164 0.000 2.739 401 A HA -0.107 4.211 4.320 -0.004 0.000 0.296 401 A C 0.902 178.624 177.584 0.228 0.000 1.488 401 A CA 1.469 53.474 52.037 -0.053 0.000 0.746 401 A CB -2.487 16.332 19.000 -0.301 0.000 1.047 401 A HN 2.228 nan 8.150 nan 0.000 0.477 402 T N -3.454 111.214 114.554 0.189 0.000 3.206 402 T HA 0.430 4.778 4.350 -0.004 0.000 0.253 402 T C 1.443 176.316 174.700 0.287 0.000 1.042 402 T CA 1.044 63.314 62.100 0.283 0.000 0.931 402 T CB 0.426 69.376 68.868 0.135 0.000 1.029 402 T HN 1.368 nan 8.240 nan 0.000 0.564 403 G N 0.812 109.718 108.800 0.177 0.000 2.650 403 G HA2 0.451 4.409 3.960 -0.004 0.000 0.214 403 G HA3 0.451 4.409 3.960 -0.004 0.000 0.214 403 G C 0.495 175.428 174.900 0.055 0.000 1.136 403 G CA 0.104 45.245 45.100 0.067 0.000 0.789 403 G HN 0.819 nan 8.290 nan 0.000 0.536 404 A N -0.764 122.160 122.820 0.174 0.000 2.330 404 A HA 0.624 4.942 4.320 -0.004 0.000 0.313 404 A C -0.043 177.725 177.584 0.308 0.000 1.124 404 A CA -0.803 51.315 52.037 0.134 0.000 0.774 404 A CB 0.583 19.717 19.000 0.222 0.000 1.198 404 A HN 0.629 nan 8.150 nan 0.000 0.465 405 Y N -0.076 120.368 120.300 0.241 0.000 4.409 405 Y HA -0.343 4.204 4.550 -0.004 0.000 0.228 405 Y C 1.491 177.544 175.900 0.254 0.000 1.108 405 Y CA 0.657 58.896 58.100 0.232 0.000 1.955 405 Y CB -2.617 35.972 38.460 0.216 0.000 1.615 405 Y HN 0.658 nan 8.280 nan 0.000 0.665 406 C N -2.689 116.826 119.300 0.359 0.000 2.519 406 C HA 0.001 4.459 4.460 -0.004 0.000 0.297 406 C C 2.447 177.601 174.990 0.274 0.000 1.414 406 C CA 0.720 59.955 59.018 0.362 0.000 1.893 406 C CB -1.099 26.915 27.740 0.458 0.000 2.134 406 C HN 0.643 nan 8.230 nan 0.000 0.580 407 Y N 2.370 122.643 120.300 -0.045 0.000 2.128 407 Y HA -0.239 4.309 4.550 -0.004 0.000 0.284 407 Y C 2.701 178.614 175.900 0.023 0.000 1.154 407 Y CA 2.136 60.112 58.100 -0.207 0.000 1.149 407 Y CB -0.397 37.646 38.460 -0.695 0.000 0.976 407 Y HN 0.259 nan 8.280 nan 0.000 0.505 408 S N 0.254 116.112 115.700 0.263 0.000 2.392 408 S HA -0.233 4.235 4.470 -0.004 0.000 0.232 408 S C 1.700 176.365 174.600 0.107 0.000 1.041 408 S CA 1.801 60.120 58.200 0.199 0.000 1.026 408 S CB -0.536 62.792 63.200 0.212 0.000 0.845 408 S HN 0.450 nan 8.310 nan 0.000 0.465 409 L N 1.944 123.246 121.223 0.131 0.000 2.592 409 L HA 0.145 4.482 4.340 -0.004 0.000 0.227 409 L C 0.850 177.729 176.870 0.015 0.000 1.127 409 L CA -0.344 54.549 54.840 0.090 0.000 0.884 409 L CB -0.368 41.778 42.059 0.146 0.000 1.065 409 L HN 0.199 nan 8.230 nan 0.000 0.457 410 S N -0.174 115.489 115.700 -0.062 0.000 2.563 410 S HA 0.277 4.745 4.470 -0.004 0.000 0.284 410 S C 0.335 174.893 174.600 -0.070 0.000 1.331 410 S CA -0.485 57.661 58.200 -0.089 0.000 1.047 410 S CB 0.973 64.026 63.200 -0.246 0.000 0.859 410 S HN 0.300 nan 8.310 nan 0.000 0.514 411 S N 1.805 117.495 115.700 -0.016 0.000 2.709 411 S HA 0.587 5.055 4.470 -0.004 0.000 0.302 411 S C -0.279 174.360 174.600 0.065 0.000 1.127 411 S CA -1.332 56.873 58.200 0.008 0.000 0.905 411 S CB 1.312 64.512 63.200 0.000 0.000 1.151 411 S HN 0.733 nan 8.310 nan 0.000 0.510 412 R N -0.222 120.329 120.500 0.085 0.000 2.702 412 R HA 0.240 4.578 4.340 -0.004 0.000 0.314 412 R C -0.718 175.692 176.300 0.182 0.000 1.152 412 R CA -0.331 55.839 56.100 0.116 0.000 1.097 412 R CB -0.299 30.045 30.300 0.074 0.000 1.343 412 R HN 0.661 nan 8.270 nan 0.000 0.575 413 Y N 2.268 122.593 120.300 0.042 0.000 2.810 413 Y HA -0.244 4.303 4.550 -0.004 0.000 0.332 413 Y C 0.455 176.465 175.900 0.183 0.000 1.243 413 Y CA 0.392 58.516 58.100 0.039 0.000 1.537 413 Y CB 0.331 38.718 38.460 -0.122 0.000 1.265 413 Y HN 0.410 nan 8.280 nan 0.000 0.572 414 N N 5.375 123.942 118.700 -0.222 0.000 2.714 414 N HA -0.264 4.474 4.740 -0.004 0.000 0.250 414 N C -0.263 175.228 175.510 -0.032 0.000 1.117 414 N CA 1.326 54.282 53.050 -0.157 0.000 0.719 414 N CB -0.735 37.646 38.487 -0.176 0.000 1.081 414 N HN 0.840 nan 8.380 nan 0.000 0.557 415 M N -3.044 116.570 119.600 0.023 0.000 2.461 415 M HA -0.201 4.277 4.480 -0.004 0.000 0.203 415 M C -0.672 175.652 176.300 0.041 0.000 0.428 415 M CA 0.603 55.922 55.300 0.032 0.000 0.509 415 M CB -2.462 30.143 32.600 0.010 0.000 1.851 415 M HN 0.008 nan 8.290 nan 0.000 0.834 416 V N 0.471 120.435 119.914 0.082 0.000 2.348 416 V HA 0.572 4.690 4.120 -0.004 0.000 0.270 416 V C 1.486 177.642 176.094 0.104 0.000 1.037 416 V CA -0.252 62.101 62.300 0.088 0.000 0.872 416 V CB 1.216 33.110 31.823 0.118 0.000 1.002 416 V HN 0.604 nan 8.190 nan 0.000 0.464 417 G N 4.712 113.560 108.800 0.081 0.000 2.544 417 G HA2 0.231 4.189 3.960 -0.004 0.000 0.242 417 G HA3 0.231 4.189 3.960 -0.004 0.000 0.242 417 G C 0.139 175.102 174.900 0.105 0.000 1.247 417 G CA -0.540 44.609 45.100 0.082 0.000 0.840 417 G HN 0.714 nan 8.290 nan 0.000 0.578 418 R N 1.825 122.380 120.500 0.092 0.000 2.583 418 R HA 0.051 4.388 4.340 -0.004 0.000 0.274 418 R C -2.120 174.305 176.300 0.209 0.000 0.998 418 R CA -0.629 55.542 56.100 0.119 0.000 1.081 418 R CB 0.127 30.458 30.300 0.051 0.000 0.940 418 R HN 0.330 nan 8.270 nan 0.000 0.413 419 P HA 0.003 nan 4.420 nan 0.000 0.272 419 P C -0.844 176.655 177.300 0.332 0.000 1.230 419 P CA -0.035 63.248 63.100 0.304 0.000 0.788 419 P CB 0.708 32.621 31.700 0.355 0.000 0.949 420 A N 1.758 124.710 122.820 0.219 0.000 2.386 420 A HA 0.417 4.735 4.320 -0.004 0.000 0.248 420 A C -0.402 177.265 177.584 0.138 0.000 1.082 420 A CA -0.035 52.090 52.037 0.148 0.000 0.789 420 A CB -0.031 19.029 19.000 0.100 0.000 1.025 420 A HN 0.362 nan 8.150 nan 0.000 0.490 421 V N 2.229 122.150 119.914 0.011 0.000 2.531 421 V HA 0.494 4.611 4.120 -0.004 0.000 0.301 421 V C -0.421 175.599 176.094 -0.123 0.000 1.034 421 V CA -0.500 61.769 62.300 -0.051 0.000 0.865 421 V CB 1.438 33.113 31.823 -0.247 0.000 0.995 421 V HN 0.687 nan 8.190 nan 0.000 0.424 422 V N 3.539 123.374 119.914 -0.132 0.000 2.680 422 V HA 0.865 4.983 4.120 -0.004 0.000 0.309 422 V C 0.128 176.182 176.094 -0.067 0.000 1.052 422 V CA -0.421 61.751 62.300 -0.212 0.000 0.908 422 V CB 2.202 33.729 31.823 -0.494 0.000 1.001 422 V HN 1.026 nan 8.190 nan 0.000 0.431 423 A N 4.603 127.417 122.820 -0.010 0.000 2.304 423 A HA 0.828 5.146 4.320 -0.004 0.000 0.323 423 A C -0.567 177.072 177.584 0.092 0.000 1.195 423 A CA -0.469 51.634 52.037 0.110 0.000 0.826 423 A CB 1.408 20.565 19.000 0.262 0.000 1.184 423 A HN 1.381 nan 8.150 nan 0.000 0.496 424 V N 0.808 120.785 119.914 0.105 0.000 2.513 424 V HA 0.749 4.867 4.120 -0.004 0.000 0.299 424 V C -0.446 175.732 176.094 0.139 0.000 1.035 424 V CA -0.473 61.889 62.300 0.104 0.000 0.889 424 V CB 1.512 33.383 31.823 0.081 0.000 0.988 424 V HN 0.993 nan 8.190 nan 0.000 0.440 425 H N 3.825 122.897 119.070 0.004 0.000 3.083 425 H HA 0.516 5.069 4.556 -0.004 0.000 0.339 425 H C 0.295 175.617 175.328 -0.010 0.000 1.020 425 H CA 0.198 56.231 56.048 -0.025 0.000 1.360 425 H CB 1.864 31.591 29.762 -0.058 0.000 1.811 425 H HN 1.754 nan 8.280 nan 0.000 0.493 426 A N 2.996 125.564 122.820 -0.421 0.000 2.745 426 A HA -0.189 4.129 4.320 -0.004 0.000 0.296 426 A C 1.577 179.091 177.584 -0.116 0.000 1.500 426 A CA 1.693 53.541 52.037 -0.314 0.000 0.766 426 A CB -2.129 16.619 19.000 -0.421 0.000 1.030 426 A HN 2.044 nan 8.150 nan 0.000 0.489 427 G N -2.040 106.724 108.800 -0.059 0.000 2.159 427 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.256 427 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.256 427 G C -0.213 174.700 174.900 0.022 0.000 0.977 427 G CA 0.618 45.711 45.100 -0.012 0.000 0.652 427 G HN 1.397 nan 8.290 nan 0.000 0.531 428 N N 0.224 118.948 118.700 0.040 0.000 2.314 428 N HA 0.683 5.421 4.740 -0.004 0.000 0.294 428 N C -0.125 175.446 175.510 0.102 0.000 1.029 428 N CA 0.016 53.111 53.050 0.074 0.000 0.845 428 N CB 1.734 40.269 38.487 0.081 0.000 1.321 428 N HN 0.543 nan 8.380 nan 0.000 0.481 429 A N 2.192 125.089 122.820 0.128 0.000 2.324 429 A HA 0.774 5.092 4.320 -0.004 0.000 0.330 429 A C -0.498 177.177 177.584 0.153 0.000 1.165 429 A CA -0.645 51.481 52.037 0.148 0.000 0.813 429 A CB 0.715 19.862 19.000 0.246 0.000 1.197 429 A HN 0.846 nan 8.150 nan 0.000 0.484 430 R N 1.680 122.224 120.500 0.073 0.000 2.651 430 R HA 0.633 4.971 4.340 -0.004 0.000 0.278 430 R C -1.705 174.557 176.300 -0.064 0.000 1.010 430 R CA -0.838 55.301 56.100 0.065 0.000 0.896 430 R CB 1.034 31.378 30.300 0.074 0.000 1.211 430 R HN 0.502 nan 8.270 nan 0.000 0.456 431 L N 3.138 124.329 121.223 -0.054 0.000 2.455 431 L HA 0.104 4.442 4.340 -0.004 0.000 0.272 431 L C 0.123 176.956 176.870 -0.063 0.000 1.174 431 L CA 0.472 55.240 54.840 -0.120 0.000 0.869 431 L CB 1.592 43.656 42.059 0.008 0.000 1.130 431 L HN 0.764 nan 8.230 nan 0.000 0.474 432 V N 4.732 124.591 119.914 -0.091 0.000 2.854 432 V HA 0.221 4.339 4.120 -0.004 0.000 0.236 432 V C 0.360 176.401 176.094 -0.089 0.000 1.157 432 V CA 0.184 62.431 62.300 -0.089 0.000 1.187 432 V CB 0.201 31.953 31.823 -0.117 0.000 0.949 432 V HN 0.533 nan 8.190 nan 0.000 0.488 433 L N 2.035 123.203 121.223 -0.092 0.000 2.356 433 L HA 0.528 4.866 4.340 -0.004 0.000 0.277 433 L C 0.007 176.879 176.870 0.004 0.000 0.996 433 L CA -0.564 54.242 54.840 -0.057 0.000 0.822 433 L CB 1.790 43.773 42.059 -0.126 0.000 1.256 433 L HN 0.350 nan 8.230 nan 0.000 0.413 434 R N 3.042 123.566 120.500 0.040 0.000 2.531 434 R HA 0.422 4.760 4.340 -0.004 0.000 0.273 434 R C -0.034 176.328 176.300 0.103 0.000 1.070 434 R CA -0.745 55.396 56.100 0.068 0.000 1.112 434 R CB 1.031 31.369 30.300 0.064 0.000 1.049 434 R HN 0.641 nan 8.270 nan 0.000 0.508 435 R N 2.094 122.662 120.500 0.113 0.000 2.543 435 R HA 0.042 4.380 4.340 -0.004 0.000 0.277 435 R C -0.821 175.542 176.300 0.104 0.000 1.074 435 R CA -0.175 56.002 56.100 0.128 0.000 1.076 435 R CB 0.671 31.047 30.300 0.127 0.000 0.993 435 R HN 0.718 nan 8.270 nan 0.000 0.459 436 E N 1.730 121.993 120.200 0.104 0.000 2.398 436 E HA 0.035 4.383 4.350 -0.004 0.000 0.263 436 E C -0.144 176.495 176.600 0.065 0.000 1.046 436 E CA 0.292 56.738 56.400 0.077 0.000 0.908 436 E CB 1.089 30.832 29.700 0.071 0.000 0.963 436 E HN 0.757 nan 8.360 nan 0.000 0.431 437 T N -2.053 112.532 114.554 0.052 0.000 2.919 437 T HA 0.214 4.562 4.350 -0.004 0.000 0.282 437 T C 1.279 176.000 174.700 0.035 0.000 1.020 437 T CA -0.905 61.221 62.100 0.043 0.000 0.994 437 T CB 0.981 69.872 68.868 0.038 0.000 1.180 437 T HN 0.153 nan 8.240 nan 0.000 0.566 438 V N 1.072 121.004 119.914 0.029 0.000 2.324 438 V HA -0.184 3.934 4.120 -0.004 0.000 0.250 438 V C 2.416 178.523 176.094 0.021 0.000 1.060 438 V CA 2.210 64.523 62.300 0.023 0.000 1.042 438 V CB -0.981 30.853 31.823 0.018 0.000 0.650 438 V HN 0.846 nan 8.190 nan 0.000 0.450 439 D N 0.036 120.449 120.400 0.022 0.000 2.123 439 D HA -0.167 4.471 4.640 -0.004 0.000 0.196 439 D C 1.971 178.283 176.300 0.020 0.000 0.992 439 D CA 1.469 55.481 54.000 0.019 0.000 0.833 439 D CB -0.401 40.410 40.800 0.019 0.000 0.954 439 D HN 0.445 nan 8.370 nan 0.000 0.455 440 D N -0.005 120.410 120.400 0.025 0.000 2.097 440 D HA -0.121 4.517 4.640 -0.004 0.000 0.195 440 D C 2.203 178.517 176.300 0.023 0.000 0.989 440 D CA 0.386 54.401 54.000 0.025 0.000 0.827 440 D CB -0.262 40.557 40.800 0.033 0.000 0.966 440 D HN 0.089 nan 8.370 nan 0.000 0.456 441 L N 0.494 121.733 121.223 0.026 0.000 2.089 441 L HA -0.156 4.182 4.340 -0.004 0.000 0.213 441 L C 2.281 179.162 176.870 0.019 0.000 1.079 441 L CA 1.300 56.155 54.840 0.025 0.000 0.758 441 L CB -0.743 41.331 42.059 0.025 0.000 0.891 441 L HN 0.095 nan 8.230 nan 0.000 0.433 442 L N -1.363 119.870 121.223 0.017 0.000 2.592 442 L HA 0.047 4.385 4.340 -0.004 0.000 0.227 442 L C 2.126 179.003 176.870 0.012 0.000 1.127 442 L CA 0.456 55.304 54.840 0.013 0.000 0.884 442 L CB -0.318 41.748 42.059 0.012 0.000 1.065 442 L HN 0.288 nan 8.230 nan 0.000 0.457 443 S N -0.449 115.258 115.700 0.012 0.000 2.461 443 S HA -0.009 4.459 4.470 -0.004 0.000 0.228 443 S C 1.661 176.265 174.600 0.007 0.000 1.005 443 S CA 0.432 58.638 58.200 0.009 0.000 0.942 443 S CB -0.206 62.999 63.200 0.010 0.000 0.776 443 S HN 0.433 nan 8.310 nan 0.000 0.514 444 L N 0.914 122.141 121.223 0.007 0.000 2.509 444 L HA 0.233 4.571 4.340 -0.004 0.000 0.222 444 L C 0.660 177.533 176.870 0.005 0.000 1.123 444 L CA 0.220 55.063 54.840 0.005 0.000 0.856 444 L CB -0.355 41.708 42.059 0.006 0.000 0.985 444 L HN 0.304 nan 8.230 nan 0.000 0.456 445 E N 0.889 121.093 120.200 0.006 0.000 2.384 445 E HA 0.154 4.502 4.350 -0.004 0.000 0.266 445 E C -0.315 176.288 176.600 0.005 0.000 1.012 445 E CA -0.268 56.135 56.400 0.006 0.000 0.901 445 E CB 1.763 31.467 29.700 0.007 0.000 0.967 445 E HN -0.059 nan 8.360 nan 0.000 0.435 446 V N 3.041 122.958 119.914 0.004 0.000 3.170 446 V HA 0.443 4.561 4.120 -0.004 0.000 0.309 446 V C 0.335 176.431 176.094 0.003 0.000 1.071 446 V CA -0.228 62.074 62.300 0.003 0.000 1.063 446 V CB 1.436 33.261 31.823 0.002 0.000 1.123 446 V HN 0.680 nan 8.190 nan 0.000 0.464 447 R N 0.000 120.502 120.500 0.003 0.000 2.786 447 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 447 R CA 0.000 56.102 56.100 0.003 0.000 0.921 447 R CB 0.000 30.302 30.300 0.003 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535