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 3fky_1_P DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.008 0.000 0.893 21 R CA 0.000 56.106 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.217 109.023 108.800 0.010 0.000 2.258 22 G HA2 -0.317 3.643 3.960 0.001 0.000 0.233 22 G HA3 -0.317 3.643 3.960 0.001 0.000 0.233 22 G C 0.275 175.179 174.900 0.008 0.000 1.006 22 G CA 0.266 45.370 45.100 0.008 0.000 0.620 22 G HN 0.360 nan 8.290 nan 0.000 0.511 23 R N -0.404 120.102 120.500 0.009 0.000 2.608 23 R HA 0.776 5.117 4.340 0.001 0.000 0.255 23 R C -0.285 176.026 176.300 0.018 0.000 1.086 23 R CA -0.721 55.384 56.100 0.007 0.000 1.125 23 R CB 0.753 31.054 30.300 0.002 0.000 1.193 23 R HN 0.142 nan 8.270 nan 0.000 0.553 24 I N 1.497 122.078 120.570 0.017 0.000 2.608 24 I HA 0.387 4.557 4.170 0.001 0.000 0.295 24 I C -0.455 175.687 176.117 0.042 0.000 1.049 24 I CA -0.934 60.387 61.300 0.034 0.000 1.063 24 I CB 1.979 39.996 38.000 0.028 0.000 1.248 24 I HN 0.475 nan 8.210 nan 0.000 0.424 25 I N 4.516 125.129 120.570 0.072 0.000 2.378 25 I HA 0.592 4.762 4.170 0.001 0.000 0.291 25 I C 0.093 176.291 176.117 0.135 0.000 0.992 25 I CA -0.724 60.632 61.300 0.092 0.000 1.154 25 I CB 1.803 39.866 38.000 0.106 0.000 1.315 25 I HN 0.599 nan 8.210 nan 0.000 0.448 26 A N 4.915 127.828 122.820 0.155 0.000 2.273 26 A HA 0.533 4.853 4.320 0.001 0.000 0.315 26 A C -0.458 177.340 177.584 0.357 0.000 1.256 26 A CA -0.485 51.693 52.037 0.236 0.000 0.851 26 A CB 0.806 19.958 19.000 0.254 0.000 1.172 26 A HN 0.697 nan 8.150 nan 0.000 0.508 27 E N 1.883 122.281 120.200 0.330 0.000 2.194 27 E HA 0.409 4.759 4.350 0.001 0.000 0.284 27 E C -1.532 175.300 176.600 0.387 0.000 1.035 27 E CA 0.017 56.633 56.400 0.360 0.000 0.836 27 E CB 0.182 30.045 29.700 0.271 0.000 1.070 27 E HN 0.486 nan 8.360 nan 0.000 0.401 28 Y N 3.157 123.638 120.300 0.302 0.000 2.336 28 Y HA 0.329 4.880 4.550 0.001 0.000 0.335 28 Y C -0.168 175.847 175.900 0.191 0.000 1.046 28 Y CA -0.675 57.617 58.100 0.320 0.000 1.198 28 Y CB 1.063 39.848 38.460 0.542 0.000 1.182 28 Y HN 0.234 nan 8.280 nan 0.000 0.502 29 V N 4.889 124.871 119.914 0.114 0.000 2.495 29 V HA 0.491 4.611 4.120 0.001 0.000 0.298 29 V C -0.742 175.380 176.094 0.047 0.000 1.031 29 V CA -1.003 61.196 62.300 -0.168 0.000 0.871 29 V CB 0.940 32.434 31.823 -0.550 0.000 0.988 29 V HN 0.841 nan 8.190 nan 0.000 0.432 30 W N 4.123 125.270 121.300 -0.255 0.000 3.038 30 W HA 0.869 5.529 4.660 0.001 0.000 0.347 30 W C -1.698 174.598 176.519 -0.372 0.000 1.219 30 W CA -1.223 55.957 57.345 -0.275 0.000 1.142 30 W CB 0.981 30.297 29.460 -0.240 0.000 1.484 30 W HN 0.371 nan 8.180 nan 0.000 0.586 31 I N 3.136 123.575 120.570 -0.218 0.000 2.392 31 I HA 0.234 4.404 4.170 0.001 0.000 0.295 31 I C -0.001 175.985 176.117 -0.219 0.000 0.985 31 I CA -0.720 60.309 61.300 -0.452 0.000 1.221 31 I CB 1.003 38.588 38.000 -0.691 0.000 1.366 31 I HN 0.521 nan 8.210 nan 0.000 0.467 32 D N 4.122 124.318 120.400 -0.340 0.000 2.564 32 D HA 0.204 4.844 4.640 0.001 0.000 0.273 32 D C 0.966 176.900 176.300 -0.609 0.000 1.192 32 D CA -0.673 53.148 54.000 -0.299 0.000 1.080 32 D CB 0.792 41.411 40.800 -0.301 0.000 1.160 32 D HN 0.565 nan 8.370 nan 0.000 0.607 33 G N -1.729 106.605 108.800 -0.775 0.000 3.088 33 G HA2 0.173 4.134 3.960 0.001 0.000 0.212 33 G HA3 0.173 4.134 3.960 0.001 0.000 0.212 33 G C 0.759 175.156 174.900 -0.838 0.000 1.173 33 G CA 0.876 45.019 45.100 -1.595 0.000 0.779 33 G HN 0.756 nan 8.290 nan 0.000 0.540 34 T N -3.487 110.781 114.554 -0.478 0.000 2.780 34 T HA 0.525 4.875 4.350 0.001 0.000 0.263 34 T C 1.325 175.904 174.700 -0.202 0.000 0.993 34 T CA 0.239 62.188 62.100 -0.252 0.000 1.010 34 T CB 1.491 70.259 68.868 -0.166 0.000 1.642 34 T HN 0.054 nan 8.240 nan 0.000 0.587 35 G N 0.520 109.268 108.800 -0.088 0.000 3.518 35 G HA2 0.372 4.332 3.960 0.001 0.000 0.273 35 G HA3 0.372 4.332 3.960 0.001 0.000 0.273 35 G C -0.285 174.619 174.900 0.006 0.000 1.199 35 G CA -0.588 44.508 45.100 -0.006 0.000 0.899 35 G HN 0.656 nan 8.290 nan 0.000 0.533 36 N N -0.586 118.042 118.700 -0.119 0.000 2.457 36 N HA 0.610 5.350 4.740 0.001 0.000 0.290 36 N C -0.639 174.702 175.510 -0.282 0.000 1.232 36 N CA -0.821 52.126 53.050 -0.172 0.000 0.852 36 N CB 1.667 40.010 38.487 -0.239 0.000 1.313 36 N HN -0.209 nan 8.380 nan 0.000 0.522 37 L N 1.006 122.054 121.223 -0.291 0.000 2.421 37 L HA 0.518 4.859 4.340 0.001 0.000 0.263 37 L C 0.426 176.964 176.870 -0.553 0.000 1.122 37 L CA -0.088 54.522 54.840 -0.382 0.000 0.804 37 L CB 0.264 42.247 42.059 -0.127 0.000 1.150 37 L HN 0.497 nan 8.230 nan 0.000 0.457 38 R N 0.860 120.801 120.500 -0.931 0.000 2.837 38 R HA 0.731 5.071 4.340 0.001 0.000 0.271 38 R C -0.815 174.714 176.300 -1.284 0.000 0.993 38 R CA -0.634 54.771 56.100 -1.158 0.000 0.931 38 R CB 2.238 31.567 30.300 -1.618 0.000 1.206 38 R HN 0.794 nan 8.270 nan 0.000 0.474 39 S N 0.047 115.248 115.700 -0.832 0.000 2.565 39 S HA 0.664 5.134 4.470 0.001 0.000 0.269 39 S C -1.209 173.327 174.600 -0.107 0.000 1.153 39 S CA -0.996 56.937 58.200 -0.446 0.000 0.835 39 S CB 2.652 65.737 63.200 -0.191 0.000 1.122 39 S HN 0.625 nan 8.310 nan 0.000 0.462 40 K N 0.322 120.814 120.400 0.154 0.000 2.509 40 K HA 0.814 5.134 4.320 0.001 0.000 0.266 40 K C -0.324 176.509 176.600 0.388 0.000 0.987 40 K CA -1.176 55.231 56.287 0.199 0.000 0.868 40 K CB 1.614 34.174 32.500 0.100 0.000 1.421 40 K HN 0.853 nan 8.250 nan 0.000 0.444 41 G N 0.827 109.848 108.800 0.369 0.000 2.448 41 G HA2 0.658 4.618 3.960 0.001 0.000 0.324 41 G HA3 0.658 4.618 3.960 0.001 0.000 0.324 41 G C -1.149 173.932 174.900 0.301 0.000 1.203 41 G CA -1.050 44.264 45.100 0.357 0.000 0.954 41 G HN 0.719 nan 8.290 nan 0.000 0.480 42 R N -0.198 120.360 120.500 0.097 0.000 2.725 42 R HA 0.633 4.974 4.340 0.001 0.000 0.277 42 R C -0.922 175.330 176.300 -0.080 0.000 0.987 42 R CA -0.736 55.279 56.100 -0.141 0.000 0.901 42 R CB 1.257 31.142 30.300 -0.693 0.000 1.207 42 R HN 0.357 nan 8.270 nan 0.000 0.463 43 T N 3.402 117.910 114.554 -0.077 0.000 2.907 43 T HA 0.321 4.671 4.350 0.001 0.000 0.298 43 T C 0.171 174.822 174.700 -0.082 0.000 1.017 43 T CA -0.283 61.789 62.100 -0.047 0.000 1.118 43 T CB 0.477 69.326 68.868 -0.032 0.000 0.948 43 T HN 0.291 nan 8.240 nan 0.000 0.531 44 L N 2.629 123.823 121.223 -0.049 0.000 2.341 44 L HA 0.470 4.811 4.340 0.001 0.000 0.267 44 L C 1.248 178.095 176.870 -0.038 0.000 1.009 44 L CA -1.207 53.598 54.840 -0.058 0.000 0.819 44 L CB 1.712 43.743 42.059 -0.047 0.000 1.323 44 L HN 0.463 nan 8.230 nan 0.000 0.425 45 K N 1.027 121.402 120.400 -0.042 0.000 2.148 45 K HA -0.030 4.291 4.320 0.001 0.000 0.204 45 K C 0.342 176.930 176.600 -0.020 0.000 1.050 45 K CA 1.102 57.372 56.287 -0.030 0.000 0.942 45 K CB 0.090 32.571 32.500 -0.032 0.000 0.724 45 K HN 0.507 nan 8.250 nan 0.000 0.446 46 K N 0.512 120.899 120.400 -0.022 0.000 2.508 46 K HA 0.190 4.511 4.320 0.001 0.000 0.260 46 K C -0.764 175.827 176.600 -0.014 0.000 0.949 46 K CA -0.778 55.499 56.287 -0.015 0.000 0.834 46 K CB 2.179 34.668 32.500 -0.018 0.000 1.365 46 K HN -0.208 nan 8.250 nan 0.000 0.437 47 R N 3.023 123.522 120.500 -0.003 0.000 2.566 47 R HA -0.013 4.327 4.340 0.001 0.000 0.273 47 R C -0.251 176.040 176.300 -0.016 0.000 0.981 47 R CA 0.041 56.143 56.100 0.004 0.000 1.091 47 R CB 0.221 30.531 30.300 0.017 0.000 0.924 47 R HN 0.451 nan 8.270 nan 0.000 0.411 48 I N 4.293 124.845 120.570 -0.029 0.000 2.396 48 I HA 0.077 4.247 4.170 0.001 0.000 0.292 48 I C 1.345 177.448 176.117 -0.023 0.000 0.999 48 I CA 0.084 61.326 61.300 -0.097 0.000 1.310 48 I CB 1.521 39.358 38.000 -0.272 0.000 1.404 48 I HN 0.822 nan 8.210 nan 0.000 0.496 49 T N -0.175 114.366 114.554 -0.022 0.000 3.058 49 T HA 0.214 4.564 4.350 0.001 0.000 0.278 49 T C 0.352 175.109 174.700 0.096 0.000 0.974 49 T CA -0.159 61.979 62.100 0.063 0.000 0.893 49 T CB 0.143 69.031 68.868 0.034 0.000 1.138 49 T HN 0.614 nan 8.240 nan 0.000 0.529 50 S N 0.242 115.956 115.700 0.022 0.000 2.552 50 S HA 0.469 4.939 4.470 0.001 0.000 0.272 50 S C 0.633 175.205 174.600 -0.047 0.000 1.150 50 S CA -0.969 57.275 58.200 0.073 0.000 0.849 50 S CB 0.532 63.760 63.200 0.046 0.000 1.113 50 S HN 0.151 nan 8.310 nan 0.000 0.458 51 I N 0.870 121.485 120.570 0.075 0.000 2.399 51 I HA -0.185 3.986 4.170 0.001 0.000 0.254 51 I C 1.588 177.673 176.117 -0.054 0.000 1.146 51 I CA 1.336 62.633 61.300 -0.006 0.000 1.412 51 I CB -0.702 37.356 38.000 0.096 0.000 1.076 51 I HN 0.632 nan 8.210 nan 0.000 0.432 52 D N 1.198 121.582 120.400 -0.027 0.000 2.178 52 D HA -0.184 4.456 4.640 0.001 0.000 0.201 52 D C 2.188 178.461 176.300 -0.044 0.000 0.980 52 D CA 1.229 55.214 54.000 -0.025 0.000 0.842 52 D CB -0.214 40.578 40.800 -0.012 0.000 0.948 52 D HN 0.566 nan 8.370 nan 0.000 0.472 53 Q N -0.179 119.576 119.800 -0.076 0.000 2.369 53 Q HA 0.065 4.406 4.340 0.001 0.000 0.206 53 Q C 0.473 176.423 176.000 -0.084 0.000 0.963 53 Q CA 0.198 55.953 55.803 -0.081 0.000 0.894 53 Q CB 0.258 28.936 28.738 -0.100 0.000 0.965 53 Q HN 0.267 nan 8.270 nan 0.000 0.475 54 L N 3.570 124.734 121.223 -0.097 0.000 2.313 54 L HA 0.242 4.582 4.340 0.001 0.000 0.282 54 L C -1.938 174.953 176.870 0.035 0.000 1.092 54 L CA -1.961 52.851 54.840 -0.047 0.000 0.831 54 L CB 0.239 42.234 42.059 -0.106 0.000 1.159 54 L HN -0.039 nan 8.230 nan 0.000 0.442 55 P HA 0.080 nan 4.420 nan 0.000 0.271 55 P C -0.288 177.109 177.300 0.161 0.000 1.218 55 P CA -0.353 62.779 63.100 0.053 0.000 0.780 55 P CB 0.849 32.519 31.700 -0.050 0.000 0.901 56 E N 0.226 120.508 120.200 0.138 0.000 2.428 56 E HA 0.097 4.447 4.350 0.001 0.000 0.257 56 E C -0.693 176.081 176.600 0.289 0.000 1.197 56 E CA 0.446 56.980 56.400 0.223 0.000 0.974 56 E CB 0.313 30.116 29.700 0.172 0.000 0.976 56 E HN 0.432 nan 8.360 nan 0.000 0.463 57 W N 0.560 121.897 121.300 0.061 0.000 2.826 57 W HA 0.263 4.923 4.660 0.001 0.000 0.410 57 W C -1.524 174.920 176.519 -0.125 0.000 1.128 57 W CA -0.418 56.871 57.345 -0.094 0.000 1.176 57 W CB 0.442 29.710 29.460 -0.321 0.000 1.475 57 W HN 0.691 nan 8.180 nan 0.000 0.588 58 N N 0.678 119.164 118.700 -0.357 0.000 3.020 58 N HA 0.620 5.361 4.740 0.001 0.000 0.248 58 N C -1.503 173.610 175.510 -0.662 0.000 1.480 58 N CA -0.384 52.312 53.050 -0.589 0.000 0.874 58 N CB 2.619 40.639 38.487 -0.777 0.000 1.433 58 N HN 0.468 nan 8.380 nan 0.000 0.530 59 F N -2.207 117.309 119.950 -0.722 0.000 2.831 59 F HA 0.463 4.990 4.527 0.001 0.000 0.318 59 F C -1.352 174.225 175.800 -0.373 0.000 1.174 59 F CA -1.087 56.572 58.000 -0.569 0.000 0.918 59 F CB 0.769 39.378 39.000 -0.652 0.000 1.364 59 F HN 0.283 nan 8.300 nan 0.000 0.475 60 D N 1.014 121.378 120.400 -0.061 0.000 2.422 60 D HA 0.248 4.889 4.640 0.001 0.000 0.227 60 D C 1.302 177.595 176.300 -0.011 0.000 1.190 60 D CA 0.323 54.259 54.000 -0.107 0.000 0.905 60 D CB 1.091 41.881 40.800 -0.018 0.000 1.034 60 D HN 0.866 nan 8.370 nan 0.000 0.507 61 G N 2.368 110.995 108.800 -0.288 0.000 2.501 61 G HA2 -0.270 3.690 3.960 0.001 0.000 0.220 61 G HA3 -0.270 3.690 3.960 0.001 0.000 0.220 61 G C 1.442 176.360 174.900 0.030 0.000 1.114 61 G CA 1.047 46.080 45.100 -0.111 0.000 0.757 61 G HN 0.541 nan 8.290 nan 0.000 0.559 62 S N -0.131 115.560 115.700 -0.017 0.000 2.489 62 S HA 0.050 4.520 4.470 0.001 0.000 0.228 62 S C 2.091 176.705 174.600 0.023 0.000 0.995 62 S CA 1.246 59.443 58.200 -0.006 0.000 0.934 62 S CB -0.039 63.144 63.200 -0.028 0.000 0.771 62 S HN 0.141 nan 8.310 nan 0.000 0.522 63 S N 1.332 117.064 115.700 0.053 0.000 2.593 63 S HA 0.111 4.581 4.470 0.001 0.000 0.217 63 S C 1.300 175.929 174.600 0.049 0.000 0.966 63 S CA 0.687 58.915 58.200 0.047 0.000 0.914 63 S CB 0.227 63.459 63.200 0.053 0.000 0.776 63 S HN 0.900 nan 8.310 nan 0.000 0.523 64 T N -1.340 113.266 114.554 0.087 0.000 3.275 64 T HA 0.272 4.622 4.350 0.001 0.000 0.298 64 T C 0.191 174.882 174.700 -0.016 0.000 0.988 64 T CA -0.412 61.714 62.100 0.043 0.000 0.936 64 T CB -0.269 68.684 68.868 0.141 0.000 1.159 64 T HN 0.105 nan 8.240 nan 0.000 0.519 65 N N 1.771 120.471 118.700 0.001 0.000 2.746 65 N HA -0.175 4.565 4.740 0.001 0.000 0.250 65 N C 0.285 175.814 175.510 0.033 0.000 1.055 65 N CA 1.034 54.077 53.050 -0.012 0.000 0.699 65 N CB -1.327 37.112 38.487 -0.080 0.000 0.919 65 N HN 0.848 nan 8.380 nan 0.000 0.548 66 Q N -1.847 118.020 119.800 0.111 0.000 2.143 66 Q HA 0.475 4.815 4.340 0.001 0.000 0.242 66 Q C 0.102 176.168 176.000 0.109 0.000 0.790 66 Q CA 0.540 56.477 55.803 0.224 0.000 0.954 66 Q CB 1.144 30.026 28.738 0.239 0.000 1.155 66 Q HN 0.444 nan 8.270 nan 0.000 0.474 67 A N 0.878 123.713 122.820 0.024 0.000 2.593 67 A HA 0.617 4.938 4.320 0.001 0.000 0.290 67 A C -2.478 175.048 177.584 -0.096 0.000 1.126 67 A CA -1.068 50.930 52.037 -0.066 0.000 0.695 67 A CB 0.916 19.839 19.000 -0.128 0.000 1.290 67 A HN -0.131 nan 8.150 nan 0.000 0.414 68 P HA 0.263 nan 4.420 nan 0.000 0.245 68 P C 0.671 177.844 177.300 -0.212 0.000 1.199 68 P CA 1.158 64.108 63.100 -0.250 0.000 0.807 68 P CB 0.789 32.192 31.700 -0.495 0.000 1.002 69 G N 0.076 108.746 108.800 -0.216 0.000 2.151 69 G HA2 -0.068 3.893 3.960 0.001 0.000 0.156 69 G HA3 -0.068 3.893 3.960 0.001 0.000 0.156 69 G C -0.181 174.775 174.900 0.094 0.000 1.017 69 G CA -0.114 44.971 45.100 -0.025 0.000 0.686 69 G HN 0.679 nan 8.290 nan 0.000 0.503 74 I N 2.209 122.301 120.570 -0.797 0.000 2.648 74 I HA 0.494 4.664 4.170 0.001 0.000 0.304 74 I C -0.493 175.113 176.117 -0.851 0.000 1.009 74 I CA -0.650 60.201 61.300 -0.749 0.000 1.114 74 I CB 1.207 38.703 38.000 -0.841 0.000 1.293 74 I HN 0.173 nan 8.210 nan 0.000 0.449 75 Y N 4.283 124.387 120.300 -0.326 0.000 2.420 75 Y HA 0.625 5.176 4.550 0.001 0.000 0.334 75 Y C -0.501 175.383 175.900 -0.027 0.000 1.094 75 Y CA -0.685 57.322 58.100 -0.155 0.000 1.126 75 Y CB 1.215 39.641 38.460 -0.058 0.000 1.217 75 Y HN 0.203 nan 8.280 nan 0.000 0.462 76 L N 3.557 124.878 121.223 0.163 0.000 2.294 76 L HA 0.463 4.803 4.340 0.001 0.000 0.283 76 L C -0.586 176.460 176.870 0.294 0.000 1.015 76 L CA -0.587 54.380 54.840 0.211 0.000 0.831 76 L CB 1.023 43.196 42.059 0.190 0.000 1.217 76 L HN 0.463 nan 8.230 nan 0.000 0.420 77 K N 4.836 125.401 120.400 0.275 0.000 2.268 77 K HA 0.356 4.677 4.320 0.001 0.000 0.276 77 K C -2.393 174.313 176.600 0.177 0.000 1.080 77 K CA -1.768 54.635 56.287 0.193 0.000 0.910 77 K CB 1.089 33.636 32.500 0.077 0.000 1.163 77 K HN 0.158 nan 8.250 nan 0.000 0.465 78 P HA -0.130 nan 4.420 nan 0.000 0.263 78 P C -0.045 177.300 177.300 0.074 0.000 1.175 78 P CA 0.180 63.310 63.100 0.051 0.000 0.761 78 P CB 0.836 32.541 31.700 0.007 0.000 0.794 79 V N 2.006 121.969 119.914 0.081 0.000 3.251 79 V HA 0.435 4.556 4.120 0.001 0.000 0.239 79 V C 0.462 176.611 176.094 0.092 0.000 1.332 79 V CA 1.232 63.597 62.300 0.107 0.000 1.224 79 V CB 0.505 32.416 31.823 0.145 0.000 1.004 79 V HN 0.674 nan 8.190 nan 0.000 0.464 80 A N -0.050 122.817 122.820 0.078 0.000 2.606 80 A HA 0.827 5.147 4.320 0.001 0.000 0.293 80 A C -1.761 175.791 177.584 -0.053 0.000 1.082 80 A CA -0.412 51.608 52.037 -0.028 0.000 0.685 80 A CB 1.710 20.720 19.000 0.018 0.000 1.284 80 A HN 0.593 nan 8.150 nan 0.000 0.408 81 Y N -1.334 118.659 120.300 -0.512 0.000 2.571 81 Y HA 0.858 5.408 4.550 0.001 0.000 0.341 81 Y C -1.670 173.824 175.900 -0.676 0.000 1.076 81 Y CA -1.584 56.283 58.100 -0.389 0.000 1.029 81 Y CB 0.854 39.211 38.460 -0.171 0.000 1.308 81 Y HN 0.691 nan 8.280 nan 0.000 0.461 82 Y N 0.306 120.639 120.300 0.055 0.000 2.615 82 Y HA 0.663 5.213 4.550 0.001 0.000 0.341 82 Y C -2.733 173.266 175.900 0.165 0.000 1.089 82 Y CA -3.078 55.031 58.100 0.013 0.000 1.049 82 Y CB 1.875 40.402 38.460 0.112 0.000 1.296 82 Y HN 0.386 nan 8.280 nan 0.000 0.470 83 P HA -0.037 nan 4.420 nan 0.000 0.268 83 P C -0.657 176.907 177.300 0.439 0.000 1.204 83 P CA 0.138 63.408 63.100 0.284 0.000 0.768 83 P CB 0.538 32.244 31.700 0.010 0.000 0.842 84 D N 5.055 125.694 120.400 0.398 0.000 2.344 84 D HA 0.058 4.698 4.640 0.001 0.000 0.253 84 D C -1.497 174.833 176.300 0.050 0.000 1.255 84 D CA -1.942 52.252 54.000 0.323 0.000 0.894 84 D CB 0.704 41.694 40.800 0.316 0.000 1.067 84 D HN 0.152 nan 8.370 nan 0.000 0.492 85 P HA -0.054 nan 4.420 nan 0.000 0.223 85 P C 0.867 177.616 177.300 -0.918 0.000 1.151 85 P CA 0.818 63.325 63.100 -0.988 0.000 0.787 85 P CB 0.074 30.961 31.700 -1.355 0.000 0.788 86 F N -0.356 119.459 119.950 -0.226 0.000 2.164 86 F HA 0.146 4.674 4.527 0.001 0.000 0.287 86 F C 2.500 178.246 175.800 -0.091 0.000 1.086 86 F CA 0.770 58.684 58.000 -0.143 0.000 1.249 86 F CB -0.962 38.004 39.000 -0.057 0.000 1.059 86 F HN -0.329 nan 8.300 nan 0.000 0.490 87 R N 0.487 121.089 120.500 0.170 0.000 2.189 87 R HA 0.037 4.377 4.340 0.001 0.000 0.218 87 R C 0.632 176.964 176.300 0.054 0.000 1.074 87 R CA 0.270 56.440 56.100 0.115 0.000 0.991 87 R CB -0.233 30.160 30.300 0.156 0.000 0.883 87 R HN 0.278 nan 8.270 nan 0.000 0.457 88 R N -1.581 118.920 120.500 0.003 0.000 3.596 88 R HA -0.289 4.051 4.340 0.001 0.000 0.573 88 R C 0.877 177.254 176.300 0.128 0.000 0.241 88 R CA 1.014 57.128 56.100 0.023 0.000 1.773 88 R CB -1.531 28.710 30.300 -0.098 0.000 0.930 88 R HN 0.492 nan 8.270 nan 0.000 0.597 89 G N -0.061 108.826 108.800 0.145 0.000 2.564 89 G HA2 -0.324 3.636 3.960 0.001 0.000 0.273 89 G HA3 -0.324 3.636 3.960 0.001 0.000 0.273 89 G C -0.085 174.895 174.900 0.134 0.000 1.242 89 G CA 0.661 45.832 45.100 0.117 0.000 0.951 89 G HN 0.718 nan 8.290 nan 0.000 0.564 90 D N 1.884 122.344 120.400 0.100 0.000 2.319 90 D HA 0.104 4.744 4.640 0.001 0.000 0.230 90 D C 0.952 177.321 176.300 0.116 0.000 1.094 90 D CA 0.010 54.068 54.000 0.096 0.000 0.856 90 D CB -0.274 40.565 40.800 0.066 0.000 0.915 90 D HN 0.300 nan 8.370 nan 0.000 0.517 91 N N 1.207 119.989 118.700 0.136 0.000 2.503 91 N HA 0.219 4.959 4.740 0.001 0.000 0.267 91 N C 0.288 175.921 175.510 0.206 0.000 1.214 91 N CA -0.012 53.130 53.050 0.153 0.000 0.959 91 N CB 1.903 40.479 38.487 0.148 0.000 1.142 91 N HN 0.184 nan 8.380 nan 0.000 0.455 92 I N -1.584 119.118 120.570 0.220 0.000 2.894 92 I HA 0.414 4.584 4.170 0.001 0.000 0.302 92 I C -1.460 174.834 176.117 0.295 0.000 1.188 92 I CA -0.781 60.684 61.300 0.275 0.000 1.014 92 I CB 2.088 40.248 38.000 0.267 0.000 1.242 92 I HN 0.027 nan 8.210 nan 0.000 0.430 93 V N 6.130 126.258 119.914 0.358 0.000 2.435 93 V HA 0.441 4.562 4.120 0.001 0.000 0.290 93 V C -0.111 176.135 176.094 0.253 0.000 1.030 93 V CA -0.563 61.928 62.300 0.318 0.000 0.881 93 V CB 1.552 33.631 31.823 0.427 0.000 0.983 93 V HN 0.521 nan 8.190 nan 0.000 0.445 94 V N 6.007 125.964 119.914 0.071 0.000 2.378 94 V HA 0.348 4.468 4.120 0.001 0.000 0.288 94 V C -0.265 175.784 176.094 -0.076 0.000 1.016 94 V CA -0.601 61.652 62.300 -0.077 0.000 0.840 94 V CB 1.568 33.072 31.823 -0.531 0.000 0.994 94 V HN 0.677 nan 8.190 nan 0.000 0.431 95 L N 5.772 127.028 121.223 0.055 0.000 2.369 95 L HA 0.699 5.039 4.340 0.001 0.000 0.279 95 L C 0.390 177.304 176.870 0.073 0.000 1.108 95 L CA 0.307 55.195 54.840 0.080 0.000 0.852 95 L CB 0.439 42.611 42.059 0.188 0.000 1.169 95 L HN 0.751 nan 8.230 nan 0.000 0.452 96 A N 4.827 127.714 122.820 0.112 0.000 2.350 96 A HA 0.901 5.222 4.320 0.001 0.000 0.324 96 A C -0.421 177.273 177.584 0.184 0.000 1.118 96 A CA -0.218 51.916 52.037 0.161 0.000 0.783 96 A CB 1.127 20.274 19.000 0.244 0.000 1.236 96 A HN 1.018 nan 8.150 nan 0.000 0.457 97 A N 0.622 123.557 122.820 0.192 0.000 2.304 97 A HA 0.548 4.869 4.320 0.001 0.000 0.301 97 A C -0.163 177.518 177.584 0.162 0.000 1.132 97 A CA -0.314 51.813 52.037 0.150 0.000 0.819 97 A CB 0.169 19.290 19.000 0.201 0.000 1.094 97 A HN 0.971 nan 8.150 nan 0.000 0.492 98 C N 1.884 121.178 119.300 -0.010 0.000 2.265 98 C HA 0.555 5.016 4.460 0.001 0.000 0.332 98 C C -0.598 174.269 174.990 -0.206 0.000 1.248 98 C CA -0.246 58.773 59.018 0.002 0.000 1.727 98 C CB -1.929 25.849 27.740 0.064 0.000 2.348 98 C HN 0.682 nan 8.230 nan 0.000 0.519 99 Y N 2.649 122.958 120.300 0.014 0.000 2.393 99 Y HA 0.351 4.901 4.550 0.001 0.000 0.341 99 Y C 0.801 176.704 175.900 0.004 0.000 0.988 99 Y CA -0.630 57.462 58.100 -0.013 0.000 1.078 99 Y CB 0.972 39.407 38.460 -0.042 0.000 1.203 99 Y HN 0.621 nan 8.280 nan 0.000 0.453 100 N N 2.241 120.993 118.700 0.086 0.000 2.288 100 N HA -0.061 4.679 4.740 0.001 0.000 0.237 100 N C 0.796 176.346 175.510 0.067 0.000 1.311 100 N CA 0.054 53.137 53.050 0.056 0.000 0.909 100 N CB 0.465 38.955 38.487 0.004 0.000 1.167 100 N HN 0.749 nan 8.380 nan 0.000 0.476 101 N N 0.625 119.360 118.700 0.059 0.000 2.520 101 N HA -0.140 4.601 4.740 0.001 0.000 0.185 101 N C -0.044 175.416 175.510 -0.085 0.000 1.068 101 N CA 0.760 53.783 53.050 -0.044 0.000 0.911 101 N CB -0.175 38.337 38.487 0.041 0.000 0.961 101 N HN 0.419 nan 8.380 nan 0.000 0.446 102 D N 0.664 121.040 120.400 -0.039 0.000 2.178 102 D HA -0.021 4.620 4.640 0.001 0.000 0.202 102 D C 1.649 177.917 176.300 -0.055 0.000 0.974 102 D CA 1.751 55.727 54.000 -0.039 0.000 0.841 102 D CB -0.404 40.386 40.800 -0.017 0.000 0.953 102 D HN 0.533 nan 8.370 nan 0.000 0.478 103 G N -0.046 108.727 108.800 -0.046 0.000 2.213 103 G HA2 -0.239 3.722 3.960 0.001 0.000 0.226 103 G HA3 -0.239 3.722 3.960 0.001 0.000 0.226 103 G C 0.563 175.502 174.900 0.064 0.000 0.992 103 G CA 0.397 45.469 45.100 -0.048 0.000 0.632 103 G HN 0.509 nan 8.290 nan 0.000 0.511 104 T N 0.524 115.113 114.554 0.058 0.000 2.913 104 T HA 0.550 4.901 4.350 0.001 0.000 0.297 104 T C -2.598 172.135 174.700 0.055 0.000 1.029 104 T CA -1.317 60.817 62.100 0.056 0.000 1.104 104 T CB 1.870 70.743 68.868 0.008 0.000 0.964 104 T HN 0.097 nan 8.240 nan 0.000 0.532 105 P HA 0.209 nan 4.420 nan 0.000 0.271 105 P C 0.127 177.296 177.300 -0.217 0.000 1.226 105 P CA -0.382 62.471 63.100 -0.411 0.000 0.765 105 P CB 0.210 31.699 31.700 -0.352 0.000 0.835 106 N N 3.037 121.605 118.700 -0.219 0.000 2.226 106 N HA -0.141 4.600 4.740 0.001 0.000 0.232 106 N C 1.246 176.684 175.510 -0.119 0.000 1.255 106 N CA 0.602 53.590 53.050 -0.103 0.000 0.855 106 N CB 0.464 38.934 38.487 -0.027 0.000 1.095 106 N HN 0.211 nan 8.380 nan 0.000 0.444 107 K N 0.831 121.132 120.400 -0.166 0.000 2.097 107 K HA -0.234 4.086 4.320 0.001 0.000 0.214 107 K C 0.829 177.141 176.600 -0.480 0.000 1.052 107 K CA 1.831 57.874 56.287 -0.406 0.000 0.932 107 K CB -0.334 31.681 32.500 -0.808 0.000 0.716 107 K HN 0.552 nan 8.250 nan 0.000 0.455 108 F N 0.184 120.056 119.950 -0.131 0.000 2.660 108 F HA 0.123 4.650 4.527 0.001 0.000 0.302 108 F C 0.573 176.055 175.800 -0.529 0.000 1.103 108 F CA -0.621 57.173 58.000 -0.344 0.000 1.340 108 F CB -0.010 38.859 39.000 -0.218 0.000 1.048 108 F HN -0.084 nan 8.300 nan 0.000 0.551 109 N N 0.842 119.405 118.700 -0.228 0.000 2.469 109 N HA 0.017 4.757 4.740 0.001 0.000 0.239 109 N C 0.214 175.682 175.510 -0.071 0.000 1.053 109 N CA 0.187 53.100 53.050 -0.229 0.000 0.937 109 N CB 0.082 38.386 38.487 -0.304 0.000 1.163 109 N HN 0.149 nan 8.380 nan 0.000 0.509 110 H N 2.118 121.189 119.070 0.001 0.000 2.594 110 H HA 0.168 4.725 4.556 0.001 0.000 0.279 110 H C 1.448 176.731 175.328 -0.074 0.000 1.042 110 H CA -0.102 55.971 56.048 0.043 0.000 1.177 110 H CB 0.461 30.332 29.762 0.181 0.000 1.524 110 H HN 0.562 nan 8.280 nan 0.000 0.537 111 R N 0.161 120.492 120.500 -0.281 0.000 2.073 111 R HA -0.129 4.212 4.340 0.001 0.000 0.229 111 R C 1.864 178.082 176.300 -0.138 0.000 1.120 111 R CA 1.124 56.831 56.100 -0.654 0.000 0.967 111 R CB 0.028 29.783 30.300 -0.909 0.000 0.862 111 R HN 0.253 nan 8.270 nan 0.000 0.436 112 H N 0.486 119.495 119.070 -0.101 0.000 2.293 112 H HA -0.125 4.432 4.556 0.001 0.000 0.300 112 H C 1.871 177.225 175.328 0.043 0.000 1.082 112 H CA 2.248 58.309 56.048 0.022 0.000 1.308 112 H CB -0.103 29.688 29.762 0.050 0.000 1.375 112 H HN 0.227 nan 8.280 nan 0.000 0.495 113 E N 0.237 120.457 120.200 0.033 0.000 2.049 113 E HA -0.206 4.144 4.350 0.001 0.000 0.198 113 E C 2.301 178.860 176.600 -0.069 0.000 1.007 113 E CA 1.691 58.078 56.400 -0.023 0.000 0.809 113 E CB -0.685 29.040 29.700 0.042 0.000 0.749 113 E HN 0.560 nan 8.360 nan 0.000 0.450 114 A N 0.651 123.462 122.820 -0.015 0.000 1.902 114 A HA -0.098 4.222 4.320 0.001 0.000 0.217 114 A C 2.457 179.997 177.584 -0.073 0.000 1.181 114 A CA 2.282 54.275 52.037 -0.074 0.000 0.623 114 A CB -1.145 17.955 19.000 0.166 0.000 0.818 114 A HN 0.404 nan 8.150 nan 0.000 0.443 115 A N 0.062 122.948 122.820 0.110 0.000 1.892 115 A HA -0.266 4.055 4.320 0.001 0.000 0.218 115 A C 2.079 179.706 177.584 0.072 0.000 1.188 115 A CA 2.143 54.300 52.037 0.201 0.000 0.631 115 A CB -0.593 18.462 19.000 0.092 0.000 0.822 115 A HN 0.587 nan 8.150 nan 0.000 0.447 116 K N -0.683 119.665 120.400 -0.087 0.000 2.034 116 K HA -0.199 4.121 4.320 0.001 0.000 0.214 116 K C 1.914 178.497 176.600 -0.028 0.000 1.051 116 K CA 1.827 58.065 56.287 -0.081 0.000 0.931 116 K CB -0.533 31.895 32.500 -0.120 0.000 0.715 116 K HN 0.460 nan 8.250 nan 0.000 0.446 117 L N -0.210 120.961 121.223 -0.087 0.000 2.012 117 L HA -0.194 4.146 4.340 0.001 0.000 0.210 117 L C 2.339 179.248 176.870 0.064 0.000 1.073 117 L CA 1.273 56.082 54.840 -0.052 0.000 0.748 117 L CB -0.361 41.574 42.059 -0.207 0.000 0.891 117 L HN 0.092 nan 8.230 nan 0.000 0.431 118 F N -0.378 119.686 119.950 0.190 0.000 2.171 118 F HA -0.188 4.339 4.527 0.001 0.000 0.300 118 F C 2.495 178.386 175.800 0.152 0.000 1.090 118 F CA 0.975 59.097 58.000 0.203 0.000 1.293 118 F CB -1.156 37.966 39.000 0.203 0.000 1.013 118 F HN 0.032 nan 8.300 nan 0.000 0.486 119 A N -0.050 122.924 122.820 0.257 0.000 1.897 119 A HA 0.047 4.367 4.320 0.001 0.000 0.215 119 A C 2.456 180.090 177.584 0.083 0.000 1.181 119 A CA 1.499 53.627 52.037 0.151 0.000 0.620 119 A CB -1.239 17.819 19.000 0.096 0.000 0.821 119 A HN 0.274 nan 8.150 nan 0.000 0.443 120 A N -0.816 122.020 122.820 0.026 0.000 1.865 120 A HA -0.184 4.136 4.320 0.001 0.000 0.217 120 A C 1.718 179.195 177.584 -0.178 0.000 1.191 120 A CA 1.435 53.394 52.037 -0.129 0.000 0.623 120 A CB -0.825 18.022 19.000 -0.255 0.000 0.826 120 A HN 0.656 nan 8.150 nan 0.000 0.444 121 H N -0.605 118.521 119.070 0.095 0.000 2.568 121 H HA 0.183 4.739 4.556 0.001 0.000 0.302 121 H C 1.061 176.460 175.328 0.118 0.000 1.065 121 H CA 0.141 56.248 56.048 0.099 0.000 1.140 121 H CB 0.083 29.911 29.762 0.110 0.000 1.474 121 H HN 0.558 nan 8.280 nan 0.000 0.545 122 K N 0.574 121.081 120.400 0.179 0.000 2.107 122 K HA -0.201 4.119 4.320 0.001 0.000 0.211 122 K C 1.265 177.936 176.600 0.118 0.000 1.049 122 K CA 1.902 58.279 56.287 0.150 0.000 0.927 122 K CB 0.177 32.738 32.500 0.102 0.000 0.714 122 K HN 0.251 nan 8.250 nan 0.000 0.452 123 D N 0.367 120.823 120.400 0.092 0.000 2.178 123 D HA -0.143 4.497 4.640 0.001 0.000 0.201 123 D C 1.665 177.990 176.300 0.041 0.000 0.980 123 D CA 1.147 55.181 54.000 0.056 0.000 0.842 123 D CB -0.073 40.751 40.800 0.040 0.000 0.948 123 D HN 0.266 nan 8.370 nan 0.000 0.472 124 E N 0.401 120.645 120.200 0.073 0.000 2.208 124 E HA -0.051 4.299 4.350 0.001 0.000 0.193 124 E C -0.249 176.332 176.600 -0.031 0.000 0.988 124 E CA 0.216 56.627 56.400 0.019 0.000 0.828 124 E CB 0.053 29.785 29.700 0.053 0.000 0.763 124 E HN 0.247 nan 8.360 nan 0.000 0.478 125 E N 0.324 120.545 120.200 0.034 0.000 2.252 125 E HA -0.221 4.129 4.350 0.001 0.000 0.199 125 E C -0.711 175.858 176.600 -0.051 0.000 1.352 125 E CA 0.129 56.548 56.400 0.031 0.000 0.682 125 E CB -1.852 27.820 29.700 -0.047 0.000 1.142 125 E HN 0.383 nan 8.360 nan 0.000 0.367 126 I N -0.594 119.991 120.570 0.026 0.000 2.752 126 I HA 0.122 4.293 4.170 0.001 0.000 0.287 126 I C 0.656 176.752 176.117 -0.036 0.000 1.188 126 I CA 0.288 61.511 61.300 -0.128 0.000 1.427 126 I CB 0.196 38.096 38.000 -0.167 0.000 1.365 126 I HN 0.057 nan 8.210 nan 0.000 0.585 127 W N 5.463 126.462 121.300 -0.501 0.000 2.666 127 W HA 0.605 5.265 4.660 0.001 0.000 0.334 127 W C -0.812 175.328 176.519 -0.631 0.000 1.051 127 W CA -1.033 56.058 57.345 -0.424 0.000 1.224 127 W CB 1.102 30.442 29.460 -0.201 0.000 1.405 127 W HN 0.169 nan 8.180 nan 0.000 0.513 128 F N 0.866 120.891 119.950 0.123 0.000 2.577 128 F HA 0.778 5.306 4.527 0.001 0.000 0.318 128 F C 0.682 176.452 175.800 -0.051 0.000 1.065 128 F CA -1.466 56.546 58.000 0.019 0.000 0.929 128 F CB 2.191 41.195 39.000 0.007 0.000 1.237 128 F HN 0.317 nan 8.300 nan 0.000 0.468 129 G N 2.749 111.617 108.800 0.114 0.000 2.753 129 G HA2 0.614 4.574 3.960 0.001 0.000 0.282 129 G HA3 0.614 4.574 3.960 0.001 0.000 0.282 129 G C -1.585 173.310 174.900 -0.009 0.000 1.512 129 G CA -0.569 44.531 45.100 -0.001 0.000 1.076 129 G HN 0.521 nan 8.290 nan 0.000 0.545 130 L N 1.333 122.533 121.223 -0.039 0.000 2.343 130 L HA 0.516 4.857 4.340 0.001 0.000 0.275 130 L C 0.020 176.818 176.870 -0.120 0.000 1.056 130 L CA -0.759 54.030 54.840 -0.084 0.000 0.804 130 L CB 2.012 43.983 42.059 -0.148 0.000 1.203 130 L HN 0.494 nan 8.230 nan 0.000 0.440 131 E N 2.286 122.415 120.200 -0.118 0.000 2.173 131 E HA 0.172 4.523 4.350 0.001 0.000 0.249 131 E C -0.901 175.551 176.600 -0.246 0.000 0.923 131 E CA -0.526 55.775 56.400 -0.166 0.000 0.754 131 E CB 1.491 31.124 29.700 -0.113 0.000 1.177 131 E HN 0.310 nan 8.360 nan 0.000 0.430 132 Q N 2.999 122.537 119.800 -0.436 0.000 2.323 132 Q HA 0.078 4.418 4.340 0.001 0.000 0.257 132 Q C -0.818 175.051 176.000 -0.219 0.000 1.022 132 Q CA 0.293 55.827 55.803 -0.448 0.000 0.919 132 Q CB 0.510 28.679 28.738 -0.947 0.000 1.220 132 Q HN 0.325 nan 8.270 nan 0.000 0.427 133 E N 3.598 123.769 120.200 -0.048 0.000 2.204 133 E HA 0.433 4.783 4.350 0.001 0.000 0.276 133 E C -1.100 175.576 176.600 0.126 0.000 0.974 133 E CA -0.738 55.662 56.400 -0.001 0.000 0.815 133 E CB 1.102 30.762 29.700 -0.067 0.000 1.119 133 E HN 0.658 nan 8.360 nan 0.000 0.393 134 Y N -1.868 118.385 120.300 -0.079 0.000 2.655 134 Y HA 0.663 5.213 4.550 0.001 0.000 0.336 134 Y C -0.834 175.011 175.900 -0.091 0.000 1.154 134 Y CA -1.161 56.813 58.100 -0.209 0.000 1.055 134 Y CB 1.438 39.597 38.460 -0.501 0.000 1.295 134 Y HN 0.182 nan 8.280 nan 0.000 0.465 135 T N 2.740 117.279 114.554 -0.024 0.000 2.886 135 T HA 0.542 4.892 4.350 0.001 0.000 0.292 135 T C -0.724 174.026 174.700 0.084 0.000 1.012 135 T CA -0.747 61.338 62.100 -0.024 0.000 0.982 135 T CB 1.366 70.251 68.868 0.028 0.000 1.018 135 T HN 0.616 nan 8.240 nan 0.000 0.451 136 L N 2.615 123.816 121.223 -0.037 0.000 2.375 136 L HA 0.666 5.007 4.340 0.001 0.000 0.271 136 L C -0.867 175.911 176.870 -0.155 0.000 1.107 136 L CA -0.601 54.230 54.840 -0.014 0.000 0.806 136 L CB 0.591 42.622 42.059 -0.047 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.613 119.302 119.950 -0.058 0.000 2.601 137 F HA 0.278 4.805 4.527 0.000 0.000 0.309 137 F C 0.177 176.028 175.800 0.085 0.000 1.089 137 F CA -0.962 57.016 58.000 -0.037 0.000 0.940 137 F CB 1.707 40.650 39.000 -0.095 0.000 1.273 137 F HN 0.390 nan 8.300 nan 0.000 0.450 138 D N 1.287 121.836 120.400 0.248 0.000 2.406 138 D HA 0.021 4.662 4.640 0.001 0.000 0.234 138 D C 1.223 177.597 176.300 0.123 0.000 1.196 138 D CA 0.283 54.409 54.000 0.211 0.000 0.881 138 D CB 0.560 41.474 40.800 0.191 0.000 1.205 138 D HN 0.361 nan 8.370 nan 0.000 0.453 139 M N 0.931 120.522 119.600 -0.014 0.000 2.435 139 M HA -0.166 4.314 4.480 0.001 0.000 0.262 139 M C 0.666 176.764 176.300 -0.336 0.000 1.065 139 M CA 1.264 56.422 55.300 -0.237 0.000 1.076 139 M CB -0.545 31.795 32.600 -0.434 0.000 1.403 139 M HN 0.437 nan 8.290 nan 0.000 0.454 140 Y N -0.321 120.002 120.300 0.039 0.000 2.524 140 Y HA 0.131 4.682 4.550 0.001 0.000 0.266 140 Y C 0.307 176.223 175.900 0.026 0.000 1.180 140 Y CA -0.874 57.236 58.100 0.017 0.000 1.244 140 Y CB -0.129 38.331 38.460 -0.000 0.000 1.125 140 Y HN 0.253 nan 8.280 nan 0.000 0.524 141 D N 0.603 121.097 120.400 0.157 0.000 2.907 141 D HA -0.175 4.465 4.640 0.001 0.000 0.226 141 D C -1.059 175.404 176.300 0.273 0.000 1.141 141 D CA 1.028 55.119 54.000 0.151 0.000 0.779 141 D CB -0.784 40.027 40.800 0.018 0.000 1.095 141 D HN 0.373 nan 8.370 nan 0.000 0.430 142 D N -0.553 119.986 120.400 0.232 0.000 2.269 142 D HA 0.361 5.002 4.640 0.001 0.000 0.244 142 D C 0.684 176.821 176.300 -0.272 0.000 0.992 142 D CA -0.636 53.382 54.000 0.030 0.000 0.894 142 D CB 1.709 42.479 40.800 -0.049 0.000 1.248 142 D HN -0.211 nan 8.370 nan 0.000 0.468 143 V N 1.841 121.270 119.914 -0.808 0.000 2.617 143 V HA -0.170 3.950 4.120 0.001 0.000 0.304 143 V C 0.186 175.744 176.094 -0.894 0.000 1.040 143 V CA 0.189 61.600 62.300 -1.481 0.000 1.149 143 V CB -0.438 30.051 31.823 -2.223 0.000 0.914 143 V HN 0.436 nan 8.190 nan 0.000 0.487 144 Y N 4.461 124.281 120.300 -0.799 0.000 2.650 144 Y HA 0.388 4.938 4.550 0.001 0.000 0.331 144 Y C 1.308 176.987 175.900 -0.368 0.000 1.165 144 Y CA 1.249 59.114 58.100 -0.392 0.000 1.473 144 Y CB 0.203 38.529 38.460 -0.223 0.000 1.224 144 Y HN 0.964 nan 8.280 nan 0.000 0.533 145 G N 3.548 111.886 108.800 -0.769 0.000 2.199 145 G HA2 -0.326 3.634 3.960 0.001 0.000 0.254 145 G HA3 -0.326 3.634 3.960 0.001 0.000 0.254 145 G C -0.238 174.446 174.900 -0.359 0.000 0.982 145 G CA -0.103 44.645 45.100 -0.587 0.000 0.632 145 G HN 0.602 nan 8.290 nan 0.000 0.529 146 W N 1.685 122.608 121.300 -0.629 0.000 2.190 146 W HA 0.560 5.221 4.660 0.000 0.000 0.330 146 W C -1.535 174.787 176.519 -0.328 0.000 1.299 146 W CA -2.091 54.954 57.345 -0.500 0.000 1.215 146 W CB -0.421 28.720 29.460 -0.532 0.000 1.147 146 W HN -0.024 nan 8.180 nan 0.000 0.563 147 P HA -0.147 nan 4.420 nan 0.000 0.264 147 P C -0.426 176.826 177.300 -0.080 0.000 1.156 147 P CA 0.638 63.691 63.100 -0.077 0.000 0.756 147 P CB 0.299 31.949 31.700 -0.084 0.000 0.764 148 K N 2.772 123.129 120.400 -0.072 0.000 2.382 148 K HA 0.271 4.591 4.320 0.001 0.000 0.286 148 K C 1.368 177.921 176.600 -0.080 0.000 1.062 148 K CA 0.346 56.585 56.287 -0.080 0.000 1.000 148 K CB -0.508 31.950 32.500 -0.071 0.000 0.954 148 K HN 0.796 nan 8.250 nan 0.000 0.470 149 G N 2.372 111.113 108.800 -0.099 0.000 2.245 149 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 149 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 149 G C 0.499 175.325 174.900 -0.123 0.000 0.985 149 G CA 0.197 45.240 45.100 -0.094 0.000 0.625 149 G HN 0.856 nan 8.290 nan 0.000 0.536 150 G N -1.390 107.321 108.800 -0.149 0.000 3.211 150 G HA2 0.705 4.665 3.960 0.001 0.000 0.167 150 G HA3 0.705 4.665 3.960 0.001 0.000 0.167 150 G C -0.982 173.672 174.900 -0.409 0.000 1.212 150 G CA -0.770 44.235 45.100 -0.158 0.000 0.928 150 G HN 0.451 nan 8.290 nan 0.000 0.607 151 Y N 0.255 120.526 120.300 -0.048 0.000 2.562 151 Y HA 0.493 5.043 4.550 0.000 0.000 0.345 151 Y C -1.903 173.810 175.900 -0.311 0.000 1.045 151 Y CA -1.518 56.452 58.100 -0.218 0.000 1.028 151 Y CB 2.227 40.682 38.460 -0.008 0.000 1.297 151 Y HN 0.351 nan 8.280 nan 0.000 0.463 152 P HA 0.242 nan 4.420 nan 0.000 0.275 152 P C -0.443 176.881 177.300 0.040 0.000 1.270 152 P CA -0.342 62.586 63.100 -0.286 0.000 0.791 152 P CB 0.491 31.811 31.700 -0.634 0.000 1.089 153 A N 0.593 123.510 122.820 0.163 0.000 2.455 153 A HA 0.326 4.646 4.320 0.001 0.000 0.244 153 A C -1.992 175.759 177.584 0.277 0.000 1.099 153 A CA -0.632 51.510 52.037 0.175 0.000 0.786 153 A CB -1.885 17.192 19.000 0.128 0.000 1.051 153 A HN 0.430 nan 8.150 nan 0.000 0.508 154 P HA 0.211 nan 4.420 nan 0.000 0.274 154 P C -0.479 176.919 177.300 0.162 0.000 1.237 154 P CA -0.355 62.758 63.100 0.021 0.000 0.793 154 P CB 0.358 31.990 31.700 -0.112 0.000 0.977 155 Q N 0.000 119.863 119.800 0.105 0.000 2.479 155 Q HA 0.311 4.652 4.340 0.001 0.000 0.267 155 Q C 1.072 177.120 176.000 0.080 0.000 1.071 155 Q CA 1.342 57.312 55.803 0.279 0.000 0.935 155 Q CB -0.071 28.770 28.738 0.172 0.000 1.295 155 Q HN 0.824 nan 8.270 nan 0.000 0.476 156 G N 1.035 109.870 108.800 0.058 0.000 4.025 156 G HA2 -0.155 3.805 3.960 0.001 0.000 0.195 156 G HA3 -0.155 3.805 3.960 0.001 0.000 0.195 156 G C -1.689 173.134 174.900 -0.128 0.000 1.546 156 G CA 0.063 45.130 45.100 -0.054 0.000 1.007 156 G HN 0.635 nan 8.290 nan 0.000 0.388 157 P HA 0.261 nan 4.420 nan 0.000 0.255 157 P C 0.602 177.658 177.300 -0.407 0.000 1.248 157 P CA 0.591 63.448 63.100 -0.405 0.000 0.807 157 P CB -0.037 31.338 31.700 -0.542 0.000 1.150 158 Y N -1.245 119.069 120.300 0.024 0.000 2.389 158 Y HA 0.085 4.635 4.550 0.001 0.000 0.292 158 Y C 1.398 177.265 175.900 -0.056 0.000 1.117 158 Y CA -0.669 57.417 58.100 -0.023 0.000 1.195 158 Y CB -1.321 37.152 38.460 0.021 0.000 1.076 158 Y HN -0.162 nan 8.280 nan 0.000 0.548 159 Y N 1.211 121.531 120.300 0.032 0.000 2.745 159 Y HA 0.060 4.611 4.550 0.001 0.000 0.335 159 Y C 0.754 176.617 175.900 -0.061 0.000 1.212 159 Y CA -0.650 57.429 58.100 -0.035 0.000 1.535 159 Y CB -0.145 38.306 38.460 -0.014 0.000 1.220 159 Y HN 0.367 nan 8.280 nan 0.000 0.531 160 C N 4.286 123.230 119.300 -0.592 0.000 4.274 160 C HA -0.197 4.264 4.460 0.001 0.000 0.297 160 C C 1.299 176.159 174.990 -0.218 0.000 1.446 160 C CA 0.444 59.183 59.018 -0.465 0.000 2.016 160 C CB -2.455 24.922 27.740 -0.605 0.000 1.273 160 C HN 1.290 nan 8.230 nan 0.000 0.782 161 G N -0.457 108.239 108.800 -0.174 0.000 2.594 161 G HA2 0.472 4.433 3.960 0.001 0.000 0.243 161 G HA3 0.472 4.433 3.960 0.001 0.000 0.243 161 G C -0.465 174.393 174.900 -0.070 0.000 1.229 161 G CA 0.613 45.652 45.100 -0.102 0.000 0.843 161 G HN 1.614 nan 8.290 nan 0.000 0.578 162 V N 0.300 120.183 119.914 -0.050 0.000 2.817 162 V HA 0.880 5.001 4.120 0.001 0.000 0.303 162 V C -0.074 176.002 176.094 -0.030 0.000 1.151 162 V CA 0.854 63.140 62.300 -0.023 0.000 0.929 162 V CB 1.351 33.169 31.823 -0.008 0.000 1.030 162 V HN 2.504 nan 8.190 nan 0.000 0.427 163 G N 3.829 112.617 108.800 -0.022 0.000 2.465 163 G HA2 0.501 4.461 3.960 0.001 0.000 0.681 163 G HA3 0.501 4.461 3.960 0.001 0.000 0.681 163 G C 0.437 175.312 174.900 -0.042 0.000 1.340 163 G CA -0.021 45.062 45.100 -0.029 0.000 0.884 163 G HN 2.082 nan 8.290 nan 0.000 0.650 164 A N 0.136 122.937 122.820 -0.032 0.000 1.892 164 A HA 0.198 4.518 4.320 0.001 0.000 0.218 164 A C 2.627 180.156 177.584 -0.092 0.000 1.188 164 A CA 2.944 54.958 52.037 -0.038 0.000 0.631 164 A CB -0.714 18.280 19.000 -0.011 0.000 0.822 164 A HN 2.325 nan 8.150 nan 0.000 0.447 165 G N -1.636 107.117 108.800 -0.079 0.000 2.985 165 G HA2 0.072 4.033 3.960 0.001 0.000 0.209 165 G HA3 0.072 4.033 3.960 0.001 0.000 0.209 165 G C 1.261 176.070 174.900 -0.151 0.000 1.165 165 G CA 0.321 45.361 45.100 -0.100 0.000 0.776 165 G HN 0.428 nan 8.290 nan 0.000 0.541 166 K N -0.156 120.167 120.400 -0.129 0.000 2.400 166 K HA 0.266 4.586 4.320 0.001 0.000 0.194 166 K C -0.201 176.375 176.600 -0.041 0.000 1.033 166 K CA 0.129 56.394 56.287 -0.036 0.000 1.021 166 K CB 1.068 33.520 32.500 -0.080 0.000 0.808 166 K HN 0.204 nan 8.250 nan 0.000 0.505 167 V N 0.556 120.300 119.914 -0.283 0.000 3.048 167 V HA 0.328 4.448 4.120 0.001 0.000 0.303 167 V C -1.995 173.932 176.094 -0.277 0.000 1.214 167 V CA -0.981 61.198 62.300 -0.202 0.000 0.984 167 V CB 2.070 33.871 31.823 -0.036 0.000 1.054 167 V HN 0.046 nan 8.190 nan 0.000 0.430 168 Y N 2.821 123.307 120.300 0.310 0.000 2.350 168 Y HA 0.659 5.210 4.550 0.001 0.000 0.338 168 Y C 0.593 176.759 175.900 0.443 0.000 0.961 168 Y CA -0.092 58.236 58.100 0.379 0.000 1.100 168 Y CB 2.038 40.711 38.460 0.355 0.000 1.179 168 Y HN 1.063 nan 8.280 nan 0.000 0.454 169 A N 2.156 125.220 122.820 0.407 0.000 2.869 169 A HA -0.279 4.041 4.320 0.001 0.000 0.280 169 A C 1.903 179.407 177.584 -0.132 0.000 1.458 169 A CA 1.134 53.214 52.037 0.070 0.000 0.776 169 A CB -1.794 17.071 19.000 -0.225 0.000 1.028 169 A HN 0.956 nan 8.150 nan 0.000 0.547 170 R N 0.392 120.909 120.500 0.028 0.000 2.103 170 R HA -0.255 4.085 4.340 0.001 0.000 0.242 170 R C 1.972 178.126 176.300 -0.244 0.000 1.142 170 R CA 2.316 58.339 56.100 -0.128 0.000 0.960 170 R CB -0.365 30.002 30.300 0.112 0.000 0.858 170 R HN 0.855 nan 8.270 nan 0.000 0.439 171 D N 0.323 120.637 120.400 -0.144 0.000 2.123 171 D HA -0.273 4.368 4.640 0.001 0.000 0.196 171 D C 1.905 177.991 176.300 -0.357 0.000 0.992 171 D CA 1.139 55.066 54.000 -0.122 0.000 0.833 171 D CB -0.591 40.253 40.800 0.073 0.000 0.954 171 D HN 0.239 nan 8.370 nan 0.000 0.455 172 M N 0.064 119.185 119.600 -0.799 0.000 2.099 172 M HA -0.107 4.374 4.480 0.001 0.000 0.262 172 M C 2.002 177.927 176.300 -0.624 0.000 1.067 172 M CA 0.870 55.433 55.300 -1.228 0.000 1.124 172 M CB -0.348 31.378 32.600 -1.456 0.000 1.353 172 M HN -0.060 nan 8.290 nan 0.000 0.410 173 I N 1.358 121.549 120.570 -0.632 0.000 2.194 173 I HA -0.284 3.886 4.170 0.001 0.000 0.246 173 I C 2.416 178.374 176.117 -0.264 0.000 1.093 173 I CA 1.465 62.417 61.300 -0.579 0.000 1.355 173 I CB -0.799 36.492 38.000 -1.183 0.000 1.046 173 I HN 0.323 nan 8.210 nan 0.000 0.413 174 E N 0.139 120.208 120.200 -0.219 0.000 2.072 174 E HA -0.130 4.220 4.350 0.001 0.000 0.191 174 E C 2.359 178.933 176.600 -0.042 0.000 0.985 174 E CA 1.274 57.641 56.400 -0.055 0.000 0.801 174 E CB -0.378 29.289 29.700 -0.055 0.000 0.750 174 E HN 0.485 nan 8.360 nan 0.000 0.452 175 A N 1.590 124.362 122.820 -0.080 0.000 1.908 175 A HA -0.250 4.070 4.320 0.001 0.000 0.218 175 A C 2.145 179.684 177.584 -0.075 0.000 1.181 175 A CA 1.890 53.897 52.037 -0.050 0.000 0.627 175 A CB -0.925 18.103 19.000 0.047 0.000 0.818 175 A HN 0.382 nan 8.150 nan 0.000 0.445 176 H N -2.178 116.793 119.070 -0.165 0.000 2.293 176 H HA -0.214 4.342 4.556 0.001 0.000 0.300 176 H C 1.996 177.246 175.328 -0.130 0.000 1.082 176 H CA 2.132 58.068 56.048 -0.186 0.000 1.308 176 H CB -0.570 29.033 29.762 -0.266 0.000 1.375 176 H HN 0.658 nan 8.280 nan 0.000 0.495 177 Y N 1.195 121.353 120.300 -0.236 0.000 2.062 177 Y HA -0.371 4.179 4.550 0.001 0.000 0.276 177 Y C 2.951 178.702 175.900 -0.248 0.000 1.189 177 Y CA 1.554 59.516 58.100 -0.230 0.000 1.130 177 Y CB -0.022 38.378 38.460 -0.100 0.000 0.959 177 Y HN 0.202 nan 8.280 nan 0.000 0.499 178 R N 0.275 120.717 120.500 -0.096 0.000 2.094 178 R HA -0.220 4.121 4.340 0.001 0.000 0.239 178 R C 2.502 178.656 176.300 -0.243 0.000 1.137 178 R CA 1.597 57.581 56.100 -0.194 0.000 0.943 178 R CB -1.128 29.058 30.300 -0.189 0.000 0.850 178 R HN 0.500 nan 8.270 nan 0.000 0.433 179 A N -0.003 122.585 122.820 -0.387 0.000 1.873 179 A HA -0.252 4.068 4.320 0.001 0.000 0.218 179 A C 2.465 179.724 177.584 -0.542 0.000 1.193 179 A CA 1.917 53.558 52.037 -0.660 0.000 0.629 179 A CB -1.243 17.195 19.000 -0.937 0.000 0.826 179 A HN 0.515 nan 8.150 nan 0.000 0.447 180 C N -0.855 118.206 119.300 -0.399 0.000 2.413 180 C HA -0.104 4.356 4.460 0.001 0.000 0.276 180 C C 2.672 177.635 174.990 -0.046 0.000 1.248 180 C CA 1.114 60.048 59.018 -0.140 0.000 1.742 180 C CB -1.628 25.970 27.740 -0.237 0.000 2.017 180 C HN 0.626 nan 8.230 nan 0.000 0.481 181 L N -0.784 120.413 121.223 -0.043 0.000 2.046 181 L HA -0.189 4.151 4.340 0.001 0.000 0.208 181 L C 2.513 179.379 176.870 -0.007 0.000 1.077 181 L CA 1.873 56.704 54.840 -0.016 0.000 0.747 181 L CB -0.812 41.212 42.059 -0.058 0.000 0.896 181 L HN 0.406 nan 8.230 nan 0.000 0.432 182 Y N 0.758 120.957 120.300 -0.168 0.000 2.165 182 Y HA -0.280 4.270 4.550 0.001 0.000 0.286 182 Y C 2.409 178.256 175.900 -0.089 0.000 1.155 182 Y CA 1.452 59.461 58.100 -0.152 0.000 1.164 182 Y CB -0.133 38.187 38.460 -0.232 0.000 0.978 182 Y HN 0.113 nan 8.280 nan 0.000 0.513 183 A N -0.189 122.695 122.820 0.108 0.000 2.209 183 A HA 0.172 4.492 4.320 0.001 0.000 0.212 183 A C 1.952 179.614 177.584 0.131 0.000 1.158 183 A CA 1.075 53.215 52.037 0.171 0.000 0.742 183 A CB -1.491 17.711 19.000 0.337 0.000 0.790 183 A HN 1.027 nan 8.150 nan 0.000 0.472 184 G N -1.245 107.578 108.800 0.039 0.000 2.153 184 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 184 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 184 G C 0.170 175.107 174.900 0.062 0.000 0.994 184 G CA 0.316 45.436 45.100 0.032 0.000 0.698 184 G HN 0.459 nan 8.290 nan 0.000 0.521 185 L N -0.521 120.725 121.223 0.038 0.000 2.492 185 L HA 0.249 4.589 4.340 0.001 0.000 0.280 185 L C 1.201 178.080 176.870 0.015 0.000 1.240 185 L CA 0.014 54.855 54.840 0.002 0.000 0.831 185 L CB 0.380 42.409 42.059 -0.050 0.000 1.100 185 L HN 0.101 nan 8.230 nan 0.000 0.505 186 E N 2.275 122.479 120.200 0.008 0.000 2.261 186 E HA 0.180 4.531 4.350 0.001 0.000 0.308 186 E C -0.315 176.297 176.600 0.021 0.000 1.400 186 E CA 0.011 56.410 56.400 -0.001 0.000 1.542 186 E CB -0.246 29.432 29.700 -0.037 0.000 1.369 186 E HN 0.322 nan 8.360 nan 0.000 0.493 187 I N 1.461 122.059 120.570 0.047 0.000 2.363 187 I HA 0.017 4.187 4.170 0.001 0.000 0.292 187 I C 1.162 177.327 176.117 0.080 0.000 1.075 187 I CA 0.237 61.578 61.300 0.068 0.000 1.333 187 I CB 0.633 38.659 38.000 0.044 0.000 1.415 187 I HN 0.311 nan 8.210 nan 0.000 0.502 188 S N 5.332 121.060 115.700 0.047 0.000 2.446 188 S HA 0.347 4.818 4.470 0.001 0.000 0.225 188 S C 0.733 175.362 174.600 0.048 0.000 1.016 188 S CA 0.385 58.611 58.200 0.043 0.000 0.943 188 S CB 0.069 63.277 63.200 0.012 0.000 0.786 188 S HN 0.895 nan 8.310 nan 0.000 0.508 189 G N -0.215 108.561 108.800 -0.039 0.000 2.338 189 G HA2 0.507 4.467 3.960 0.001 0.000 0.295 189 G HA3 0.507 4.467 3.960 0.001 0.000 0.295 189 G C -2.017 172.771 174.900 -0.188 0.000 1.461 189 G CA -0.628 44.418 45.100 -0.090 0.000 0.817 189 G HN 0.393 nan 8.290 nan 0.000 0.556 190 I N 0.714 121.192 120.570 -0.153 0.000 2.994 190 I HA 0.706 4.876 4.170 0.001 0.000 0.306 190 I C -1.342 174.827 176.117 0.086 0.000 1.195 190 I CA -1.008 60.267 61.300 -0.041 0.000 1.001 190 I CB 2.488 40.381 38.000 -0.178 0.000 1.244 190 I HN 0.910 nan 8.210 nan 0.000 0.437 191 N N 4.700 123.502 118.700 0.170 0.000 2.636 191 N HA 0.449 5.189 4.740 0.001 0.000 0.261 191 N C -1.750 173.815 175.510 0.091 0.000 1.195 191 N CA -0.707 52.404 53.050 0.101 0.000 0.902 191 N CB 1.869 40.327 38.487 -0.048 0.000 1.627 191 N HN 0.601 nan 8.380 nan 0.000 0.491 192 A N 1.272 123.977 122.820 -0.193 0.000 2.401 192 A HA 0.345 4.665 4.320 0.001 0.000 0.259 192 A C 0.396 177.714 177.584 -0.444 0.000 1.103 192 A CA -0.218 51.380 52.037 -0.732 0.000 0.789 192 A CB 0.367 18.760 19.000 -1.012 0.000 1.035 192 A HN 0.683 nan 8.150 nan 0.000 0.491 193 E N 1.109 121.074 120.200 -0.392 0.000 2.602 193 E HA 0.255 4.605 4.350 0.001 0.000 0.255 193 E C 1.516 178.144 176.600 0.046 0.000 1.268 193 E CA -0.497 55.848 56.400 -0.091 0.000 1.007 193 E CB 0.831 30.475 29.700 -0.092 0.000 1.208 193 E HN 0.304 nan 8.360 nan 0.000 0.584 194 V N 0.580 120.593 119.914 0.165 0.000 2.270 194 V HA -0.139 3.982 4.120 0.001 0.000 0.245 194 V C 1.629 177.872 176.094 0.248 0.000 1.043 194 V CA 1.278 63.709 62.300 0.218 0.000 1.014 194 V CB -0.243 31.661 31.823 0.135 0.000 0.645 194 V HN 0.574 nan 8.190 nan 0.000 0.447 195 M N 2.071 121.785 119.600 0.191 0.000 2.238 195 M HA 0.209 4.689 4.480 0.001 0.000 0.350 195 M C -2.418 173.902 176.300 0.033 0.000 1.321 195 M CA -1.490 53.950 55.300 0.232 0.000 1.097 195 M CB 1.049 33.791 32.600 0.237 0.000 1.713 195 M HN -0.000 nan 8.290 nan 0.000 0.455 196 P HA 0.017 nan 4.420 nan 0.000 0.265 196 P C -0.379 176.984 177.300 0.105 0.000 1.193 196 P CA 0.531 63.486 63.100 -0.242 0.000 0.765 196 P CB 0.452 31.756 31.700 -0.660 0.000 0.823 197 S N -0.160 115.636 115.700 0.159 0.000 3.561 197 S HA -0.272 4.198 4.470 0.001 0.000 0.318 197 S C 0.031 174.587 174.600 -0.073 0.000 1.181 197 S CA 0.728 58.998 58.200 0.116 0.000 0.916 197 S CB -2.626 60.578 63.200 0.006 0.000 0.966 197 S HN 0.773 nan 8.310 nan 0.000 0.550 198 Q N -0.276 119.387 119.800 -0.229 0.000 2.333 198 Q HA 0.666 5.006 4.340 0.001 0.000 0.267 198 Q C -1.194 174.512 176.000 -0.490 0.000 1.012 198 Q CA -0.810 54.833 55.803 -0.268 0.000 0.824 198 Q CB 1.017 29.657 28.738 -0.164 0.000 1.290 198 Q HN 0.481 nan 8.270 nan 0.000 0.449 199 W N 1.314 122.232 121.300 -0.637 0.000 2.967 199 W HA 0.538 5.198 4.660 0.000 0.000 0.342 199 W C -0.527 175.618 176.519 -0.624 0.000 1.162 199 W CA -0.554 56.416 57.345 -0.625 0.000 1.085 199 W CB 1.503 30.559 29.460 -0.674 0.000 1.460 199 W HN 0.556 nan 8.180 nan 0.000 0.584 200 E N 0.979 121.217 120.200 0.064 0.000 2.340 200 E HA 0.541 4.892 4.350 0.001 0.000 0.273 200 E C -1.798 174.985 176.600 0.304 0.000 0.891 200 E CA -0.798 55.661 56.400 0.098 0.000 0.757 200 E CB 1.978 31.671 29.700 -0.013 0.000 1.231 200 E HN 0.287 nan 8.360 nan 0.000 0.439 201 F N 0.356 120.430 119.950 0.206 0.000 2.576 201 F HA 0.590 5.117 4.527 0.001 0.000 0.313 201 F C -1.264 174.551 175.800 0.025 0.000 1.078 201 F CA -0.883 57.161 58.000 0.073 0.000 0.921 201 F CB 1.309 40.360 39.000 0.085 0.000 1.232 201 F HN 0.207 nan 8.300 nan 0.000 0.459 202 Q N 1.989 121.842 119.800 0.088 0.000 2.337 202 Q HA 0.739 5.079 4.340 0.001 0.000 0.266 202 Q C -1.380 174.675 176.000 0.092 0.000 1.023 202 Q CA -1.035 54.766 55.803 -0.005 0.000 0.829 202 Q CB 2.809 31.534 28.738 -0.021 0.000 1.306 202 Q HN 0.654 nan 8.270 nan 0.000 0.449 203 V N 1.521 121.464 119.914 0.047 0.000 2.407 203 V HA 0.974 5.095 4.120 0.001 0.000 0.291 203 V C 0.111 176.201 176.094 -0.006 0.000 1.018 203 V CA -0.252 62.083 62.300 0.057 0.000 0.842 203 V CB 1.254 33.136 31.823 0.099 0.000 0.996 203 V HN 0.887 nan 8.190 nan 0.000 0.426 204 G N 5.746 114.531 108.800 -0.026 0.000 2.328 204 G HA2 0.499 4.460 3.960 0.001 0.000 0.299 204 G HA3 0.499 4.460 3.960 0.001 0.000 0.299 204 G C -3.607 171.231 174.900 -0.104 0.000 1.435 204 G CA -0.730 44.329 45.100 -0.068 0.000 0.865 204 G HN 0.497 nan 8.290 nan 0.000 0.601 205 P HA 0.660 nan 4.420 nan 0.000 0.286 205 P C -0.577 176.534 177.300 -0.315 0.000 1.261 205 P CA -0.514 62.445 63.100 -0.235 0.000 0.821 205 P CB 1.411 32.900 31.700 -0.352 0.000 1.013 206 C N 0.788 119.963 119.300 -0.209 0.000 2.667 206 C HA 0.619 5.079 4.460 0.001 0.000 0.323 206 C C -0.007 174.884 174.990 -0.165 0.000 1.214 206 C CA -0.221 58.688 59.018 -0.182 0.000 1.721 206 C CB 1.747 29.459 27.740 -0.045 0.000 2.275 206 C HN 0.509 nan 8.230 nan 0.000 0.491 207 T N 1.698 116.162 114.554 -0.151 0.000 2.767 207 T HA 0.552 4.902 4.350 0.001 0.000 0.284 207 T C 0.995 175.639 174.700 -0.093 0.000 0.973 207 T CA 0.773 62.844 62.100 -0.048 0.000 0.996 207 T CB 1.121 69.996 68.868 0.012 0.000 0.927 207 T HN 1.386 nan 8.240 nan 0.000 0.456 208 G N 3.488 112.173 108.800 -0.192 0.000 2.704 208 G HA2 -0.320 3.640 3.960 0.001 0.000 0.344 208 G HA3 -0.320 3.640 3.960 0.001 0.000 0.344 208 G C 1.041 175.317 174.900 -1.040 0.000 1.200 208 G CA 0.498 44.990 45.100 -1.013 0.000 0.962 208 G HN 0.608 nan 8.290 nan 0.000 0.552 209 I N 2.255 122.480 120.570 -0.574 0.000 2.546 209 I HA -0.024 4.146 4.170 0.001 0.000 0.255 209 I C 2.357 178.530 176.117 0.093 0.000 1.163 209 I CA 1.953 63.225 61.300 -0.046 0.000 1.457 209 I CB -1.194 36.906 38.000 0.166 0.000 1.092 209 I HN 0.368 nan 8.210 nan 0.000 0.434 210 D N 0.162 120.574 120.400 0.019 0.000 2.158 210 D HA -0.254 4.387 4.640 0.001 0.000 0.197 210 D C 2.040 178.377 176.300 0.061 0.000 0.995 210 D CA 1.126 55.164 54.000 0.063 0.000 0.846 210 D CB -0.106 40.703 40.800 0.015 0.000 0.941 210 D HN 0.159 nan 8.370 nan 0.000 0.456 211 M N 0.766 120.383 119.600 0.028 0.000 2.082 211 M HA -0.092 4.389 4.480 0.001 0.000 0.258 211 M C 2.088 178.352 176.300 -0.059 0.000 1.071 211 M CA 2.119 57.419 55.300 0.001 0.000 1.103 211 M CB -1.080 31.532 32.600 0.021 0.000 1.307 211 M HN 0.032 nan 8.290 nan 0.000 0.409 212 G N -0.486 108.289 108.800 -0.043 0.000 2.491 212 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 212 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 212 G C 1.244 176.105 174.900 -0.064 0.000 1.180 212 G CA 1.352 46.299 45.100 -0.256 0.000 0.774 212 G HN 0.505 nan 8.290 nan 0.000 0.562 213 D N 0.393 120.944 120.400 0.252 0.000 2.106 213 D HA -0.113 4.527 4.640 0.001 0.000 0.191 213 D C 2.716 179.125 176.300 0.182 0.000 0.997 213 D CA 1.196 55.387 54.000 0.319 0.000 0.834 213 D CB -0.420 40.577 40.800 0.328 0.000 0.956 213 D HN 0.418 nan 8.370 nan 0.000 0.448 214 Q N -0.379 119.480 119.800 0.098 0.000 2.050 214 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 214 Q C 2.307 178.279 176.000 -0.047 0.000 0.980 214 Q CA 0.554 56.356 55.803 -0.003 0.000 0.840 214 Q CB -0.255 28.489 28.738 0.010 0.000 0.898 214 Q HN 0.200 nan 8.270 nan 0.000 0.424 215 L N -0.100 121.079 121.223 -0.073 0.000 2.042 215 L HA -0.156 4.185 4.340 0.001 0.000 0.210 215 L C 1.782 178.559 176.870 -0.154 0.000 1.076 215 L CA 1.826 56.590 54.840 -0.127 0.000 0.749 215 L CB -0.773 41.103 42.059 -0.305 0.000 0.893 215 L HN 0.262 nan 8.230 nan 0.000 0.432 216 W N -1.280 119.932 121.300 -0.147 0.000 2.338 216 W HA -0.261 4.400 4.660 0.000 0.000 0.304 216 W C 2.525 178.971 176.519 -0.122 0.000 1.212 216 W CA 0.794 58.055 57.345 -0.139 0.000 1.264 216 W CB -0.198 29.179 29.460 -0.139 0.000 1.142 216 W HN 0.120 nan 8.180 nan 0.000 0.512 217 M N -0.206 119.410 119.600 0.026 0.000 2.099 217 M HA -0.122 4.358 4.480 0.001 0.000 0.262 217 M C 2.327 178.367 176.300 -0.434 0.000 1.067 217 M CA 1.880 57.003 55.300 -0.295 0.000 1.124 217 M CB -1.799 30.446 32.600 -0.592 0.000 1.353 217 M HN 0.082 nan 8.290 nan 0.000 0.410 218 A N 0.164 122.845 122.820 -0.232 0.000 1.917 218 A HA -0.225 4.095 4.320 0.001 0.000 0.219 218 A C 2.283 179.927 177.584 0.101 0.000 1.182 218 A CA 1.934 53.920 52.037 -0.085 0.000 0.633 218 A CB -0.682 18.321 19.000 0.004 0.000 0.819 218 A HN 0.488 nan 8.150 nan 0.000 0.448 219 R N -2.296 118.287 120.500 0.138 0.000 2.081 219 R HA -0.139 4.201 4.340 0.001 0.000 0.235 219 R C 2.197 178.674 176.300 0.296 0.000 1.131 219 R CA 1.666 57.899 56.100 0.221 0.000 0.960 219 R CB -0.577 29.791 30.300 0.114 0.000 0.856 219 R HN 0.749 nan 8.270 nan 0.000 0.436 220 Y N 0.668 121.039 120.300 0.119 0.000 2.097 220 Y HA -0.305 4.246 4.550 0.001 0.000 0.282 220 Y C 1.832 177.885 175.900 0.255 0.000 1.152 220 Y CA 1.583 59.750 58.100 0.111 0.000 1.136 220 Y CB -0.251 38.174 38.460 -0.058 0.000 0.975 220 Y HN -0.100 nan 8.280 nan 0.000 0.498 221 F N -0.200 119.824 119.950 0.123 0.000 2.120 221 F HA -0.248 4.280 4.527 0.001 0.000 0.300 221 F C 2.237 178.135 175.800 0.163 0.000 1.095 221 F CA 1.172 59.264 58.000 0.153 0.000 1.249 221 F CB -1.503 37.547 39.000 0.083 0.000 0.995 221 F HN 0.238 nan 8.300 nan 0.000 0.480 222 L N -0.157 121.223 121.223 0.262 0.000 1.961 222 L HA -0.230 4.110 4.340 0.001 0.000 0.210 222 L C 2.694 179.451 176.870 -0.188 0.000 1.072 222 L CA 2.024 56.742 54.840 -0.203 0.000 0.749 222 L CB -1.290 40.376 42.059 -0.655 0.000 0.889 222 L HN 0.137 nan 8.230 nan 0.000 0.432 223 H N -0.651 118.358 119.070 -0.101 0.000 2.289 223 H HA -0.230 4.327 4.556 0.001 0.000 0.294 223 H C 2.421 177.634 175.328 -0.191 0.000 1.095 223 H CA 2.133 58.111 56.048 -0.117 0.000 1.256 223 H CB -0.123 29.596 29.762 -0.073 0.000 1.359 223 H HN 0.183 nan 8.280 nan 0.000 0.487 224 R N 1.067 121.459 120.500 -0.181 0.000 2.073 224 R HA -0.091 4.250 4.340 0.001 0.000 0.234 224 R C 2.512 178.584 176.300 -0.381 0.000 1.134 224 R CA 1.477 57.298 56.100 -0.465 0.000 0.952 224 R CB -1.143 28.566 30.300 -0.986 0.000 0.850 224 R HN 0.189 nan 8.270 nan 0.000 0.433 225 V N 0.500 120.355 119.914 -0.098 0.000 2.427 225 V HA -0.079 4.041 4.120 0.001 0.000 0.248 225 V C 2.010 178.194 176.094 0.151 0.000 1.051 225 V CA 1.987 64.387 62.300 0.167 0.000 1.048 225 V CB -0.531 31.517 31.823 0.374 0.000 0.666 225 V HN 0.500 nan 8.190 nan 0.000 0.456 226 A N -0.938 121.896 122.820 0.022 0.000 2.015 226 A HA -0.210 4.110 4.320 0.001 0.000 0.219 226 A C 1.987 179.623 177.584 0.086 0.000 1.163 226 A CA 1.619 53.669 52.037 0.021 0.000 0.646 226 A CB -0.527 18.393 19.000 -0.132 0.000 0.806 226 A HN 0.686 nan 8.150 nan 0.000 0.448 227 E N -0.018 120.183 120.200 0.001 0.000 2.114 227 E HA -0.251 4.099 4.350 0.001 0.000 0.199 227 E C 1.707 178.299 176.600 -0.012 0.000 1.008 227 E CA 1.613 57.993 56.400 -0.033 0.000 0.810 227 E CB -0.210 29.426 29.700 -0.107 0.000 0.739 227 E HN 0.759 nan 8.360 nan 0.000 0.456 228 E N -0.721 119.484 120.200 0.009 0.000 2.409 228 E HA -0.116 4.234 4.350 0.001 0.000 0.198 228 E C 0.887 177.330 176.600 -0.261 0.000 1.024 228 E CA 0.532 56.857 56.400 -0.125 0.000 0.861 228 E CB 0.064 29.667 29.700 -0.162 0.000 0.788 228 E HN 0.292 nan 8.360 nan 0.000 0.521 229 F N -0.711 119.198 119.950 -0.068 0.000 2.661 229 F HA 0.291 4.819 4.527 0.000 0.000 0.306 229 F C 1.364 177.143 175.800 -0.036 0.000 1.094 229 F CA -0.046 57.921 58.000 -0.055 0.000 1.254 229 F CB 1.226 40.164 39.000 -0.103 0.000 1.040 229 F HN -0.037 nan 8.300 nan 0.000 0.562 230 G N 1.916 110.773 108.800 0.094 0.000 2.225 230 G HA2 -0.321 3.639 3.960 0.001 0.000 0.267 230 G HA3 -0.321 3.639 3.960 0.001 0.000 0.267 230 G C 0.030 174.971 174.900 0.069 0.000 1.024 230 G CA 0.043 45.177 45.100 0.057 0.000 0.784 230 G HN 0.380 nan 8.290 nan 0.000 0.507 231 I N 0.089 120.677 120.570 0.031 0.000 2.377 231 I HA 0.322 4.493 4.170 0.001 0.000 0.293 231 I C 0.589 176.692 176.117 -0.023 0.000 0.987 231 I CA -0.719 60.554 61.300 -0.044 0.000 1.185 231 I CB 1.423 39.267 38.000 -0.260 0.000 1.341 231 I HN -0.061 nan 8.210 nan 0.000 0.455 232 K N 6.211 126.628 120.400 0.028 0.000 2.174 232 K HA 0.553 4.873 4.320 0.001 0.000 0.275 232 K C -0.778 175.830 176.600 0.014 0.000 1.015 232 K CA -0.529 55.776 56.287 0.030 0.000 0.933 232 K CB 1.636 34.157 32.500 0.035 0.000 1.025 232 K HN 0.425 nan 8.250 nan 0.000 0.463 233 I N 1.226 121.761 120.570 -0.057 0.000 2.359 233 I HA 0.075 4.245 4.170 0.001 0.000 0.294 233 I C -0.023 175.981 176.117 -0.188 0.000 0.987 233 I CA -0.092 61.088 61.300 -0.201 0.000 1.225 233 I CB 1.868 39.541 38.000 -0.544 0.000 1.366 233 I HN 0.432 nan 8.210 nan 0.000 0.466 234 S N 5.553 121.145 115.700 -0.180 0.000 2.530 234 S HA 0.462 4.932 4.470 0.001 0.000 0.322 234 S C 0.031 174.523 174.600 -0.179 0.000 1.085 234 S CA -0.471 57.660 58.200 -0.115 0.000 1.096 234 S CB 0.337 63.495 63.200 -0.070 0.000 0.988 234 S HN 0.433 nan 8.310 nan 0.000 0.466 235 F N 2.990 122.997 119.950 0.095 0.000 2.660 235 F HA 0.256 4.783 4.527 0.001 0.000 0.302 235 F C 1.436 177.284 175.800 0.080 0.000 1.103 235 F CA -0.387 57.661 58.000 0.081 0.000 1.340 235 F CB -0.098 38.924 39.000 0.037 0.000 1.048 235 F HN 0.638 nan 8.300 nan 0.000 0.551 236 H N 2.908 122.058 119.070 0.133 0.000 2.928 236 H HA 0.011 4.568 4.556 0.001 0.000 0.338 236 H C -1.728 173.660 175.328 0.098 0.000 1.047 236 H CA -1.034 55.070 56.048 0.094 0.000 1.435 236 H CB 1.454 31.236 29.762 0.034 0.000 1.428 236 H HN -0.007 nan 8.280 nan 0.000 0.590 237 P HA -0.028 nan 4.420 nan 0.000 0.223 237 P C -0.217 177.209 177.300 0.211 0.000 1.151 237 P CA 1.150 64.281 63.100 0.052 0.000 0.787 237 P CB 0.407 32.076 31.700 -0.051 0.000 0.788 238 K N -0.965 119.731 120.400 0.495 0.000 2.950 238 K HA 0.261 4.582 4.320 0.001 0.000 0.199 238 K C -2.410 174.351 176.600 0.269 0.000 1.144 238 K CA -1.800 54.703 56.287 0.360 0.000 0.983 238 K CB 0.216 32.890 32.500 0.289 0.000 1.187 238 K HN -0.200 nan 8.250 nan 0.000 0.595 239 P HA -0.087 nan 4.420 nan 0.000 0.217 239 P C -0.372 176.929 177.300 0.001 0.000 1.150 239 P CA 0.644 63.769 63.100 0.041 0.000 0.832 239 P CB 0.466 32.253 31.700 0.146 0.000 0.787 240 L N -0.163 121.092 121.223 0.053 0.000 2.356 240 L HA 0.303 4.644 4.340 0.001 0.000 0.277 240 L C 0.198 177.206 176.870 0.230 0.000 0.996 240 L CA -1.002 53.890 54.840 0.088 0.000 0.822 240 L CB 2.086 44.128 42.059 -0.029 0.000 1.256 240 L HN -0.131 nan 8.230 nan 0.000 0.413 241 K N 2.438 122.964 120.400 0.210 0.000 2.319 241 K HA 0.575 4.895 4.320 0.001 0.000 0.265 241 K C 0.462 177.233 176.600 0.284 0.000 1.000 241 K CA 0.209 56.621 56.287 0.208 0.000 0.943 241 K CB 0.966 33.557 32.500 0.153 0.000 0.950 241 K HN 0.830 nan 8.250 nan 0.000 0.485 242 G N 1.638 110.554 108.800 0.194 0.000 2.358 242 G HA2 -0.197 3.763 3.960 0.001 0.000 0.198 242 G HA3 -0.197 3.763 3.960 0.001 0.000 0.198 242 G C -0.500 174.433 174.900 0.055 0.000 1.220 242 G CA -0.246 44.928 45.100 0.123 0.000 1.187 242 G HN 0.555 nan 8.290 nan 0.000 0.544 243 D N 0.185 120.525 120.400 -0.101 0.000 2.350 243 D HA 0.176 4.817 4.640 0.001 0.000 0.213 243 D C 0.595 176.836 176.300 -0.098 0.000 1.031 243 D CA -0.076 53.837 54.000 -0.145 0.000 0.861 243 D CB -0.020 40.627 40.800 -0.255 0.000 0.926 243 D HN 0.373 nan 8.370 nan 0.000 0.520 244 W N 2.234 123.585 121.300 0.084 0.000 2.295 244 W HA 0.044 4.704 4.660 0.000 0.000 0.335 244 W C 0.986 177.561 176.519 0.092 0.000 1.351 244 W CA -0.776 56.639 57.345 0.116 0.000 1.273 244 W CB -0.069 29.507 29.460 0.192 0.000 1.214 244 W HN -0.223 nan 8.180 nan 0.000 0.563 245 N N 1.814 120.703 118.700 0.314 0.000 2.345 245 N HA 0.065 4.805 4.740 0.001 0.000 0.243 245 N C 0.673 176.292 175.510 0.181 0.000 1.246 245 N CA 0.668 53.833 53.050 0.191 0.000 0.863 245 N CB 0.423 38.997 38.487 0.145 0.000 1.096 245 N HN 0.548 nan 8.380 nan 0.000 0.446 246 G N -0.533 108.353 108.800 0.144 0.000 2.553 246 G HA2 0.562 4.522 3.960 0.001 0.000 0.278 246 G HA3 0.562 4.522 3.960 0.001 0.000 0.278 246 G C -1.035 173.929 174.900 0.106 0.000 1.349 246 G CA -0.180 45.003 45.100 0.139 0.000 1.037 246 G HN 0.653 nan 8.290 nan 0.000 0.508 247 A N -0.901 121.981 122.820 0.104 0.000 2.335 247 A HA 0.789 5.110 4.320 0.001 0.000 0.304 247 A C 0.215 177.841 177.584 0.070 0.000 1.118 247 A CA 0.120 52.200 52.037 0.071 0.000 0.757 247 A CB 1.320 20.369 19.000 0.082 0.000 1.188 247 A HN 1.377 nan 8.150 nan 0.000 0.460 248 G N -0.779 108.045 108.800 0.040 0.000 2.667 248 G HA2 0.497 4.457 3.960 0.001 0.000 0.310 248 G HA3 0.497 4.457 3.960 0.001 0.000 0.310 248 G C -0.654 174.254 174.900 0.013 0.000 1.259 248 G CA -0.338 44.804 45.100 0.070 0.000 1.019 248 G HN 1.222 nan 8.290 nan 0.000 0.496 249 C N 1.165 120.487 119.300 0.037 0.000 3.414 249 C HA 0.426 4.887 4.460 0.001 0.000 0.208 249 C C 0.337 175.348 174.990 0.035 0.000 1.422 249 C CA -0.740 58.255 59.018 -0.039 0.000 1.437 249 C CB -2.201 25.468 27.740 -0.119 0.000 1.850 249 C HN 0.768 nan 8.230 nan 0.000 0.481 250 H N 2.335 121.363 119.070 -0.071 0.000 3.243 250 H HA 0.085 4.641 4.556 0.001 0.000 0.267 250 H C 0.870 176.165 175.328 -0.054 0.000 0.875 250 H CA 0.482 56.506 56.048 -0.039 0.000 1.413 250 H CB 0.626 30.390 29.762 0.003 0.000 1.459 250 H HN 0.779 nan 8.280 nan 0.000 0.536 251 A N 5.537 128.379 122.820 0.037 0.000 2.269 251 A HA 0.122 4.443 4.320 0.001 0.000 0.302 251 A C 0.206 177.826 177.584 0.060 0.000 1.266 251 A CA -0.868 51.183 52.037 0.023 0.000 0.894 251 A CB 0.219 19.201 19.000 -0.029 0.000 1.147 251 A HN 0.718 nan 8.150 nan 0.000 0.537 252 N N 1.499 120.225 118.700 0.043 0.000 2.455 252 N HA 0.483 5.224 4.740 0.001 0.000 0.280 252 N C -0.792 174.677 175.510 -0.068 0.000 1.055 252 N CA -0.021 53.014 53.050 -0.025 0.000 0.961 252 N CB 1.894 40.313 38.487 -0.114 0.000 1.121 252 N HN 0.335 nan 8.380 nan 0.000 0.476 253 V N 0.559 120.265 119.914 -0.348 0.000 2.876 253 V HA 0.692 4.812 4.120 0.001 0.000 0.312 253 V C -0.198 175.695 176.094 -0.335 0.000 1.085 253 V CA -0.767 61.288 62.300 -0.408 0.000 0.945 253 V CB 1.909 33.371 31.823 -0.601 0.000 1.017 253 V HN 0.852 nan 8.190 nan 0.000 0.428 254 S N 1.394 116.998 115.700 -0.160 0.000 2.542 254 S HA 0.726 5.197 4.470 0.001 0.000 0.276 254 S C -0.694 173.825 174.600 -0.135 0.000 1.148 254 S CA -0.218 57.964 58.200 -0.031 0.000 0.886 254 S CB 2.040 65.271 63.200 0.050 0.000 1.109 254 S HN 1.161 nan 8.310 nan 0.000 0.458 255 T N -0.171 114.326 114.554 -0.095 0.000 2.949 255 T HA 0.519 4.869 4.350 0.001 0.000 0.287 255 T C 1.035 175.575 174.700 -0.267 0.000 1.034 255 T CA -0.869 61.124 62.100 -0.179 0.000 1.018 255 T CB 1.557 70.373 68.868 -0.086 0.000 1.135 255 T HN 0.787 nan 8.240 nan 0.000 0.532 256 K N 0.608 120.822 120.400 -0.310 0.000 2.059 256 K HA -0.241 4.080 4.320 0.001 0.000 0.212 256 K C 2.002 178.462 176.600 -0.234 0.000 1.050 256 K CA 2.260 58.357 56.287 -0.316 0.000 0.927 256 K CB -0.266 32.090 32.500 -0.240 0.000 0.714 256 K HN 0.803 nan 8.250 nan 0.000 0.447 257 E N 0.307 120.359 120.200 -0.246 0.000 2.058 257 E HA -0.237 4.113 4.350 0.001 0.000 0.194 257 E C 2.059 178.603 176.600 -0.093 0.000 0.997 257 E CA 1.773 57.987 56.400 -0.311 0.000 0.801 257 E CB -0.298 28.951 29.700 -0.753 0.000 0.746 257 E HN 0.393 nan 8.360 nan 0.000 0.450 258 M N 0.511 120.105 119.600 -0.010 0.000 2.279 258 M HA -0.089 4.391 4.480 0.001 0.000 0.264 258 M C 2.096 178.484 176.300 0.146 0.000 1.062 258 M CA 1.332 56.718 55.300 0.144 0.000 1.099 258 M CB -0.234 32.468 32.600 0.171 0.000 1.394 258 M HN 0.033 nan 8.290 nan 0.000 0.426 259 R N -0.075 120.443 120.500 0.030 0.000 2.210 259 R HA 0.089 4.429 4.340 0.001 0.000 0.203 259 R C 0.405 176.724 176.300 0.032 0.000 1.010 259 R CA 0.370 56.510 56.100 0.067 0.000 1.008 259 R CB 0.077 30.296 30.300 -0.135 0.000 0.923 259 R HN 0.488 nan 8.270 nan 0.000 0.469 260 Q N 0.858 120.616 119.800 -0.070 0.000 2.230 260 Q HA 0.253 4.593 4.340 0.001 0.000 0.248 260 Q C -2.437 173.440 176.000 -0.205 0.000 0.915 260 Q CA -2.423 53.263 55.803 -0.195 0.000 0.900 260 Q CB 0.933 29.590 28.738 -0.135 0.000 1.229 260 Q HN -0.137 nan 8.270 nan 0.000 0.439 261 P HA -0.126 nan 4.420 nan 0.000 0.266 261 P C 0.270 177.575 177.300 0.009 0.000 1.180 261 P CA 1.321 64.264 63.100 -0.262 0.000 0.765 261 P CB 0.260 31.823 31.700 -0.229 0.000 0.806 262 G N 1.820 110.686 108.800 0.109 0.000 2.147 262 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 262 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 262 G C 1.133 176.126 174.900 0.156 0.000 1.005 262 G CA 0.210 45.373 45.100 0.105 0.000 0.713 262 G HN 0.778 nan 8.290 nan 0.000 0.515 263 G N -0.314 108.622 108.800 0.228 0.000 2.394 263 G HA2 0.031 3.991 3.960 0.001 0.000 0.215 263 G HA3 0.031 3.991 3.960 0.001 0.000 0.215 263 G C 1.625 176.644 174.900 0.198 0.000 1.165 263 G CA 1.977 47.248 45.100 0.285 0.000 0.784 263 G HN 0.770 nan 8.290 nan 0.000 0.535 264 T N 0.629 115.255 114.554 0.120 0.000 2.969 264 T HA -0.093 4.257 4.350 0.001 0.000 0.271 264 T C 2.015 176.712 174.700 -0.005 0.000 1.127 264 T CA 1.373 63.506 62.100 0.055 0.000 1.102 264 T CB -0.065 68.816 68.868 0.021 0.000 0.855 264 T HN 0.471 nan 8.240 nan 0.000 0.536 265 K N 0.632 120.990 120.400 -0.069 0.000 1.973 265 K HA -0.156 4.165 4.320 0.001 0.000 0.212 265 K C 1.785 178.234 176.600 -0.251 0.000 1.047 265 K CA 1.588 57.726 56.287 -0.247 0.000 0.937 265 K CB -0.306 31.897 32.500 -0.494 0.000 0.721 265 K HN 0.372 nan 8.250 nan 0.000 0.440 266 Y N 0.999 121.312 120.300 0.022 0.000 2.293 266 Y HA -0.071 4.479 4.550 0.001 0.000 0.291 266 Y C 2.156 178.071 175.900 0.025 0.000 1.137 266 Y CA 0.794 58.908 58.100 0.022 0.000 1.202 266 Y CB -0.252 38.228 38.460 0.032 0.000 0.990 266 Y HN 0.068 nan 8.280 nan 0.000 0.537 267 I N 0.222 120.898 120.570 0.176 0.000 2.163 267 I HA -0.316 3.854 4.170 0.001 0.000 0.243 267 I C 2.173 178.268 176.117 -0.038 0.000 1.085 267 I CA 1.693 63.060 61.300 0.111 0.000 1.347 267 I CB -0.351 37.732 38.000 0.140 0.000 1.044 267 I HN 0.270 nan 8.210 nan 0.000 0.408 268 E N 0.276 120.455 120.200 -0.035 0.000 2.077 268 E HA -0.261 4.090 4.350 0.001 0.000 0.193 268 E C 2.250 178.806 176.600 -0.073 0.000 0.989 268 E CA 1.104 57.464 56.400 -0.066 0.000 0.800 268 E CB -0.025 29.640 29.700 -0.058 0.000 0.746 268 E HN 0.513 nan 8.360 nan 0.000 0.452 269 Q N 0.086 119.856 119.800 -0.050 0.000 2.030 269 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 269 Q C 2.336 178.309 176.000 -0.045 0.000 0.986 269 Q CA 1.423 57.206 55.803 -0.033 0.000 0.843 269 Q CB -0.263 28.485 28.738 0.017 0.000 0.904 269 Q HN 0.260 nan 8.270 nan 0.000 0.420 270 A N 1.191 123.986 122.820 -0.042 0.000 1.883 270 A HA -0.212 4.109 4.320 0.001 0.000 0.217 270 A C 2.078 179.545 177.584 -0.194 0.000 1.186 270 A CA 1.473 53.459 52.037 -0.084 0.000 0.624 270 A CB -0.837 18.125 19.000 -0.062 0.000 0.822 270 A HN 0.339 nan 8.150 nan 0.000 0.444 271 I N -0.752 119.648 120.570 -0.284 0.000 2.335 271 I HA -0.274 3.896 4.170 0.001 0.000 0.251 271 I C 2.566 178.618 176.117 -0.108 0.000 1.129 271 I CA 1.802 62.974 61.300 -0.214 0.000 1.402 271 I CB -0.298 37.602 38.000 -0.167 0.000 1.069 271 I HN 0.530 nan 8.210 nan 0.000 0.424 272 E N 1.257 121.385 120.200 -0.119 0.000 2.046 272 E HA -0.200 4.151 4.350 0.001 0.000 0.190 272 E C 2.156 178.644 176.600 -0.187 0.000 0.982 272 E CA 0.916 57.234 56.400 -0.138 0.000 0.800 272 E CB 0.169 29.812 29.700 -0.096 0.000 0.756 272 E HN 0.414 nan 8.360 nan 0.000 0.449 273 K N 0.468 120.785 120.400 -0.139 0.000 2.063 273 K HA -0.173 4.148 4.320 0.001 0.000 0.208 273 K C 2.319 178.792 176.600 -0.211 0.000 1.048 273 K CA 1.169 57.375 56.287 -0.134 0.000 0.928 273 K CB -0.299 32.160 32.500 -0.068 0.000 0.713 273 K HN 0.209 nan 8.250 nan 0.000 0.442 274 L N 1.667 122.760 121.223 -0.217 0.000 2.079 274 L HA -0.208 4.133 4.340 0.001 0.000 0.210 274 L C 2.766 179.278 176.870 -0.596 0.000 1.081 274 L CA 1.523 56.190 54.840 -0.288 0.000 0.752 274 L CB -0.650 41.381 42.059 -0.047 0.000 0.896 274 L HN 0.324 nan 8.230 nan 0.000 0.433 275 S N -0.750 114.438 115.700 -0.854 0.000 2.423 275 S HA -0.186 4.285 4.470 0.001 0.000 0.231 275 S C 1.900 176.062 174.600 -0.730 0.000 1.014 275 S CA 0.910 58.228 58.200 -1.470 0.000 0.965 275 S CB -0.133 62.468 63.200 -0.997 0.000 0.785 275 S HN 0.273 nan 8.310 nan 0.000 0.495 276 K N 0.715 120.854 120.400 -0.435 0.000 2.305 276 K HA 0.260 4.580 4.320 0.001 0.000 0.199 276 K C 1.564 178.035 176.600 -0.215 0.000 1.047 276 K CA 0.482 56.612 56.287 -0.262 0.000 0.976 276 K CB 0.092 32.483 32.500 -0.181 0.000 0.765 276 K HN 0.277 nan 8.250 nan 0.000 0.474 277 R N -0.799 119.538 120.500 -0.271 0.000 2.700 277 R HA 0.095 4.435 4.340 0.001 0.000 0.377 277 R C 0.588 176.741 176.300 -0.246 0.000 1.130 277 R CA -0.039 55.927 56.100 -0.222 0.000 1.055 277 R CB 0.074 30.252 30.300 -0.204 0.000 1.387 277 R HN 0.232 nan 8.270 nan 0.000 0.580 278 H N 0.651 119.555 119.070 -0.276 0.000 2.352 278 H HA -0.104 4.452 4.556 0.001 0.000 0.299 278 H C 1.897 177.180 175.328 -0.076 0.000 1.097 278 H CA 2.343 58.318 56.048 -0.121 0.000 1.311 278 H CB 0.322 30.095 29.762 0.020 0.000 1.377 278 H HN 0.307 nan 8.280 nan 0.000 0.504 279 A N 0.348 123.136 122.820 -0.053 0.000 1.898 279 A HA -0.139 4.182 4.320 0.001 0.000 0.216 279 A C 2.239 179.738 177.584 -0.141 0.000 1.181 279 A CA 1.714 53.695 52.037 -0.093 0.000 0.620 279 A CB -0.373 18.618 19.000 -0.014 0.000 0.819 279 A HN 0.583 nan 8.150 nan 0.000 0.442 280 E N -0.635 119.500 120.200 -0.107 0.000 2.106 280 E HA -0.134 4.216 4.350 0.001 0.000 0.192 280 E C 1.869 178.402 176.600 -0.113 0.000 0.984 280 E CA 1.314 57.656 56.400 -0.097 0.000 0.806 280 E CB -0.353 29.323 29.700 -0.039 0.000 0.750 280 E HN 0.797 nan 8.360 nan 0.000 0.458 281 H N -0.112 118.746 119.070 -0.354 0.000 2.276 281 H HA -0.083 4.473 4.556 0.001 0.000 0.301 281 H C 2.036 176.905 175.328 -0.764 0.000 1.073 281 H CA 1.038 56.713 56.048 -0.621 0.000 1.311 281 H CB 0.014 29.303 29.762 -0.788 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.444 121.694 120.570 -0.533 0.000 2.181 282 I HA -0.341 3.830 4.170 0.001 0.000 0.247 282 I C 2.474 178.526 176.117 -0.109 0.000 1.081 282 I CA 1.468 62.585 61.300 -0.305 0.000 1.340 282 I CB -0.827 36.986 38.000 -0.312 0.000 1.036 282 I HN 0.264 nan 8.210 nan 0.000 0.417 283 K N 0.577 120.886 120.400 -0.151 0.000 2.103 283 K HA -0.164 4.157 4.320 0.001 0.000 0.207 283 K C 1.824 178.374 176.600 -0.084 0.000 1.048 283 K CA 1.007 57.215 56.287 -0.131 0.000 0.930 283 K CB 0.131 32.489 32.500 -0.238 0.000 0.716 283 K HN 0.233 nan 8.250 nan 0.000 0.444 284 L N -1.021 120.159 121.223 -0.073 0.000 2.226 284 L HA -0.045 4.295 4.340 0.001 0.000 0.218 284 L C 1.042 178.103 176.870 0.318 0.000 1.162 284 L CA 0.824 55.771 54.840 0.178 0.000 2.417 284 L CB -1.064 41.092 42.059 0.161 0.000 2.139 284 L HN 0.292 nan 8.230 nan 0.000 1.037 285 Y N 0.432 120.761 120.300 0.049 0.000 4.824 285 Y HA -0.278 4.273 4.550 0.001 0.000 0.218 285 Y C 0.868 176.799 175.900 0.052 0.000 1.004 285 Y CA 0.379 58.504 58.100 0.041 0.000 1.912 285 Y CB -1.438 37.040 38.460 0.030 0.000 1.603 285 Y HN 0.705 nan 8.280 nan 0.000 0.556 286 G N -0.093 108.825 108.800 0.197 0.000 2.885 286 G HA2 0.132 4.092 3.960 0.001 0.000 0.685 286 G HA3 0.132 4.092 3.960 0.001 0.000 0.685 286 G C -0.374 174.589 174.900 0.104 0.000 1.216 286 G CA -0.582 44.589 45.100 0.118 0.000 0.790 286 G HN 0.806 nan 8.290 nan 0.000 0.631 287 S N 0.747 116.492 115.700 0.075 0.000 2.592 287 S HA 0.516 4.986 4.470 0.001 0.000 0.271 287 S C 0.690 175.287 174.600 -0.006 0.000 1.326 287 S CA 0.387 58.621 58.200 0.057 0.000 1.024 287 S CB 1.234 64.471 63.200 0.062 0.000 0.921 287 S HN 2.021 nan 8.310 nan 0.000 0.527 288 D N -0.445 119.966 120.400 0.019 0.000 2.733 288 D HA -0.227 4.413 4.640 0.001 0.000 0.228 288 D C 0.355 176.660 176.300 0.008 0.000 1.182 288 D CA 0.900 54.912 54.000 0.020 0.000 0.620 288 D CB -1.718 39.103 40.800 0.036 0.000 1.027 288 D HN 0.547 nan 8.370 nan 0.000 0.415 289 N N 0.745 119.466 118.700 0.036 0.000 2.453 289 N HA -0.116 4.624 4.740 0.001 0.000 0.183 289 N C 1.024 176.581 175.510 0.079 0.000 1.041 289 N CA 1.303 54.389 53.050 0.060 0.000 0.900 289 N CB -0.028 38.513 38.487 0.090 0.000 0.961 289 N HN 0.555 nan 8.380 nan 0.000 0.443 290 D N -0.138 120.308 120.400 0.077 0.000 2.218 290 D HA -0.204 4.436 4.640 0.001 0.000 0.204 290 D C 1.374 177.726 176.300 0.087 0.000 0.976 290 D CA 1.047 55.096 54.000 0.081 0.000 0.853 290 D CB -0.670 40.175 40.800 0.076 0.000 0.939 290 D HN 0.492 nan 8.370 nan 0.000 0.481 291 M N -1.202 118.456 119.600 0.097 0.000 2.581 291 M HA 0.298 4.778 4.480 0.001 0.000 0.224 291 M C 0.826 177.196 176.300 0.117 0.000 1.171 291 M CA -0.156 55.212 55.300 0.114 0.000 0.993 291 M CB -0.003 32.687 32.600 0.150 0.000 1.685 291 M HN -0.103 nan 8.290 nan 0.000 0.479 302 M N 2.603 122.282 119.600 0.133 0.000 2.319 302 M HA -0.004 4.476 4.480 0.001 0.000 0.265 302 M C 1.905 178.374 176.300 0.282 0.000 1.068 302 M CA 2.102 57.511 55.300 0.181 0.000 1.118 302 M CB -1.309 31.363 32.600 0.121 0.000 1.395 302 M HN 0.916 nan 8.290 nan 0.000 0.435 303 T N -2.845 111.825 114.554 0.194 0.000 3.023 303 T HA 0.399 4.749 4.350 0.001 0.000 0.249 303 T C 0.809 175.535 174.700 0.043 0.000 1.050 303 T CA 0.121 62.322 62.100 0.169 0.000 1.088 303 T CB -0.011 68.911 68.868 0.089 0.000 0.946 303 T HN 0.208 nan 8.240 nan 0.000 0.480 304 A N 1.353 124.160 122.820 -0.022 0.000 2.327 304 A HA 0.656 4.977 4.320 0.001 0.000 0.283 304 A C -0.948 176.440 177.584 -0.327 0.000 1.127 304 A CA -0.699 51.261 52.037 -0.129 0.000 0.810 304 A CB 0.123 19.088 19.000 -0.058 0.000 1.066 304 A HN 0.533 nan 8.150 nan 0.000 0.492 305 F N 2.780 122.436 119.950 -0.491 0.000 2.467 305 F HA 0.591 5.119 4.527 0.001 0.000 0.336 305 F C 0.334 176.024 175.800 -0.184 0.000 1.123 305 F CA 0.169 57.911 58.000 -0.430 0.000 0.964 305 F CB 1.633 40.344 39.000 -0.481 0.000 1.136 305 F HN 0.711 nan 8.300 nan 0.000 0.447 306 S N 3.528 118.935 115.700 -0.488 0.000 2.618 306 S HA 0.894 5.365 4.470 0.001 0.000 0.277 306 S C -1.073 173.293 174.600 -0.390 0.000 1.138 306 S CA -0.303 57.752 58.200 -0.242 0.000 0.844 306 S CB 1.660 64.781 63.200 -0.133 0.000 1.127 306 S HN 1.026 nan 8.310 nan 0.000 0.474 307 S N -0.205 115.410 115.700 -0.142 0.000 2.579 307 S HA 0.983 5.453 4.470 0.001 0.000 0.272 307 S C -0.244 174.328 174.600 -0.047 0.000 1.141 307 S CA -0.404 57.732 58.200 -0.107 0.000 0.843 307 S CB 1.109 64.294 63.200 -0.026 0.000 1.122 307 S HN 2.221 nan 8.310 nan 0.000 0.468 308 G N 0.159 108.935 108.800 -0.039 0.000 2.411 308 G HA2 0.481 4.442 3.960 0.001 0.000 0.295 308 G HA3 0.481 4.442 3.960 0.001 0.000 0.295 308 G C -1.354 173.534 174.900 -0.020 0.000 1.542 308 G CA -0.481 44.603 45.100 -0.026 0.000 0.814 308 G HN 1.045 nan 8.290 nan 0.000 0.557 309 V N 1.142 121.045 119.914 -0.018 0.000 2.963 309 V HA 0.412 4.532 4.120 0.001 0.000 0.306 309 V C 1.556 177.641 176.094 -0.015 0.000 1.077 309 V CA 0.863 63.152 62.300 -0.019 0.000 1.124 309 V CB 1.105 32.914 31.823 -0.022 0.000 0.987 309 V HN 2.531 nan 8.190 nan 0.000 0.487 310 A N 3.701 126.514 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.117 4.320 0.001 0.000 0.261 310 A C 0.366 177.947 177.584 -0.005 0.000 1.316 310 A CA 1.018 53.053 52.037 -0.003 0.000 0.752 310 A CB -1.371 17.626 19.000 -0.005 0.000 1.166 310 A HN 0.860 nan 8.150 nan 0.000 0.311 311 N N 0.022 118.720 118.700 -0.003 0.000 2.653 311 N HA 0.242 4.983 4.740 0.001 0.000 0.261 311 N C 0.595 176.099 175.510 -0.009 0.000 1.216 311 N CA -0.543 52.500 53.050 -0.012 0.000 0.784 311 N CB 0.768 39.241 38.487 -0.024 0.000 1.327 311 N HN 0.507 nan 8.380 nan 0.000 0.539 312 R N 0.124 120.625 120.500 0.001 0.000 2.346 312 R HA 0.113 4.453 4.340 0.001 0.000 0.199 312 R C 1.361 177.661 176.300 -0.001 0.000 1.015 312 R CA 0.686 56.794 56.100 0.014 0.000 1.058 312 R CB 0.293 30.611 30.300 0.029 0.000 0.921 312 R HN 0.369 nan 8.270 nan 0.000 0.475 313 G N 0.046 108.835 108.800 -0.018 0.000 2.833 313 G HA2 -0.053 3.908 3.960 0.001 0.000 0.210 313 G HA3 -0.053 3.908 3.960 0.001 0.000 0.210 313 G C 0.424 175.295 174.900 -0.047 0.000 1.139 313 G CA -0.201 44.884 45.100 -0.024 0.000 0.771 313 G HN 0.229 nan 8.290 nan 0.000 0.535 314 S N 0.260 115.920 115.700 -0.067 0.000 2.645 314 S HA 0.405 4.875 4.470 0.001 0.000 0.266 314 S C 1.291 175.798 174.600 -0.154 0.000 1.258 314 S CA -0.040 58.088 58.200 -0.119 0.000 0.990 314 S CB 1.729 64.856 63.200 -0.123 0.000 0.967 314 S HN 0.004 nan 8.310 nan 0.000 0.556 315 S N -0.045 115.488 115.700 -0.279 0.000 2.371 315 S HA 0.145 4.616 4.470 0.001 0.000 0.224 315 S C 0.649 175.122 174.600 -0.212 0.000 1.029 315 S CA 0.660 58.682 58.200 -0.296 0.000 0.978 315 S CB -0.298 62.527 63.200 -0.625 0.000 0.833 315 S HN 0.569 nan 8.310 nan 0.000 0.466 316 I N 1.323 121.741 120.570 -0.253 0.000 2.465 316 I HA 0.456 4.626 4.170 0.001 0.000 0.291 316 I C -0.139 175.969 176.117 -0.016 0.000 1.014 316 I CA -0.455 60.825 61.300 -0.034 0.000 1.093 316 I CB 1.755 39.770 38.000 0.026 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.431 317 R N 6.684 127.221 120.500 0.061 0.000 2.480 317 R HA 0.643 4.983 4.340 0.001 0.000 0.306 317 R C -1.420 174.927 176.300 0.078 0.000 0.958 317 R CA -0.564 55.560 56.100 0.041 0.000 0.861 317 R CB 1.658 31.974 30.300 0.028 0.000 1.171 317 R HN 0.597 nan 8.270 nan 0.000 0.445 318 I N 6.454 127.043 120.570 0.032 0.000 2.304 318 I HA 0.288 4.459 4.170 0.001 0.000 0.291 318 I C -2.020 174.069 176.117 -0.048 0.000 1.018 318 I CA -2.549 58.748 61.300 -0.004 0.000 1.260 318 I CB 1.609 39.601 38.000 -0.014 0.000 1.390 318 I HN 0.400 nan 8.210 nan 0.000 0.475 319 P HA 0.029 nan 4.420 nan 0.000 0.264 319 P C 0.683 177.932 177.300 -0.085 0.000 1.193 319 P CA -0.032 63.015 63.100 -0.088 0.000 0.763 319 P CB 0.544 32.138 31.700 -0.177 0.000 0.810 320 R N 2.437 122.912 120.500 -0.042 0.000 2.103 320 R HA -0.180 4.161 4.340 0.001 0.000 0.242 320 R C 1.754 178.020 176.300 -0.057 0.000 1.142 320 R CA 2.403 58.479 56.100 -0.039 0.000 0.960 320 R CB -0.535 29.754 30.300 -0.018 0.000 0.858 320 R HN 0.497 nan 8.270 nan 0.000 0.439 321 S N 0.102 115.768 115.700 -0.055 0.000 2.359 321 S HA -0.176 4.294 4.470 0.001 0.000 0.223 321 S C 2.078 176.598 174.600 -0.132 0.000 1.039 321 S CA 1.704 59.863 58.200 -0.068 0.000 1.042 321 S CB -0.666 62.515 63.200 -0.032 0.000 0.915 321 S HN 0.148 nan 8.310 nan 0.000 0.439 322 V N 2.496 122.296 119.914 -0.190 0.000 2.255 322 V HA -0.268 3.852 4.120 0.001 0.000 0.247 322 V C 2.840 178.827 176.094 -0.178 0.000 1.051 322 V CA 1.868 64.017 62.300 -0.252 0.000 1.018 322 V CB -1.471 30.149 31.823 -0.338 0.000 0.641 322 V HN 0.595 nan 8.190 nan 0.000 0.445 323 A N 0.175 122.922 122.820 -0.121 0.000 1.873 323 A HA -0.311 4.009 4.320 0.001 0.000 0.218 323 A C 2.467 180.013 177.584 -0.064 0.000 1.193 323 A CA 3.283 55.276 52.037 -0.074 0.000 0.629 323 A CB -0.950 18.018 19.000 -0.053 0.000 0.826 323 A HN 0.564 nan 8.150 nan 0.000 0.447 324 K N -0.233 120.128 120.400 -0.066 0.000 2.209 324 K HA -0.116 4.205 4.320 0.001 0.000 0.204 324 K C 1.692 178.260 176.600 -0.053 0.000 1.048 324 K CA 1.844 58.103 56.287 -0.047 0.000 0.940 324 K CB -0.645 31.832 32.500 -0.038 0.000 0.729 324 K HN 0.767 nan 8.250 nan 0.000 0.451 325 E N -2.051 118.080 120.200 -0.117 0.000 2.452 325 E HA 0.187 4.537 4.350 0.001 0.000 0.197 325 E C 1.053 177.604 176.600 -0.082 0.000 1.022 325 E CA 0.305 56.611 56.400 -0.156 0.000 0.890 325 E CB 0.465 29.939 29.700 -0.377 0.000 0.918 325 E HN 0.660 nan 8.360 nan 0.000 0.496 326 G N 1.233 110.003 108.800 -0.050 0.000 2.176 326 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 326 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 326 G C -0.164 174.868 174.900 0.220 0.000 0.979 326 G CA 0.868 46.026 45.100 0.098 0.000 0.641 326 G HN 0.324 nan 8.290 nan 0.000 0.530 327 Y N -3.416 116.898 120.300 0.024 0.000 2.677 327 Y HA 0.730 5.280 4.550 0.001 0.000 0.334 327 Y C 0.656 176.577 175.900 0.034 0.000 1.196 327 Y CA -0.534 57.590 58.100 0.041 0.000 1.059 327 Y CB 0.828 39.318 38.460 0.048 0.000 1.315 327 Y HN 1.522 nan 8.280 nan 0.000 0.455 328 G N 0.675 109.565 108.800 0.150 0.000 2.272 328 G HA2 0.289 4.249 3.960 0.001 0.000 0.068 328 G HA3 0.289 4.249 3.960 0.001 0.000 0.068 328 G C -1.689 173.333 174.900 0.203 0.000 1.073 328 G CA 0.029 45.194 45.100 0.108 0.000 1.154 328 G HN 1.537 nan 8.290 nan 0.000 0.429 329 Y N -0.630 119.728 120.300 0.097 0.000 2.689 329 Y HA 0.845 5.396 4.550 0.001 0.000 0.333 329 Y C -0.648 175.353 175.900 0.168 0.000 1.190 329 Y CA -1.886 56.266 58.100 0.088 0.000 1.063 329 Y CB 0.889 39.350 38.460 0.003 0.000 1.294 329 Y HN 1.137 nan 8.280 nan 0.000 0.466 330 F N -0.847 119.246 119.950 0.239 0.000 2.598 330 F HA 0.741 5.269 4.527 0.001 0.000 0.327 330 F C -0.745 175.240 175.800 0.310 0.000 1.057 330 F CA -1.332 56.758 58.000 0.151 0.000 0.957 330 F CB 2.093 41.160 39.000 0.112 0.000 1.278 330 F HN 0.671 nan 8.300 nan 0.000 0.484 331 E N 1.574 121.988 120.200 0.357 0.000 2.114 331 E HA 0.112 4.462 4.350 0.001 0.000 0.266 331 E C -1.584 175.157 176.600 0.235 0.000 0.896 331 E CA -0.699 55.845 56.400 0.240 0.000 0.750 331 E CB 0.780 30.605 29.700 0.208 0.000 1.121 331 E HN 0.671 nan 8.360 nan 0.000 0.413 332 D N 4.360 124.898 120.400 0.230 0.000 2.352 332 D HA 0.061 4.702 4.640 0.001 0.000 0.245 332 D C 0.370 176.672 176.300 0.002 0.000 1.224 332 D CA -0.076 54.060 54.000 0.227 0.000 0.879 332 D CB 0.610 41.634 40.800 0.374 0.000 1.057 332 D HN 0.504 nan 8.370 nan 0.000 0.491 333 R N 3.178 123.600 120.500 -0.130 0.000 2.334 333 R HA 0.161 4.502 4.340 0.001 0.000 0.220 333 R C 1.455 177.658 176.300 -0.161 0.000 0.917 333 R CA -0.117 55.697 56.100 -0.477 0.000 1.073 333 R CB 0.560 30.534 30.300 -0.545 0.000 1.056 333 R HN 0.299 nan 8.270 nan 0.000 0.506 334 R N 1.022 121.552 120.500 0.051 0.000 2.093 334 R HA 0.051 4.391 4.340 0.001 0.000 0.224 334 R C -1.581 174.813 176.300 0.156 0.000 1.101 334 R CA 0.169 56.392 56.100 0.206 0.000 0.979 334 R CB -1.204 29.367 30.300 0.452 0.000 0.877 334 R HN 0.139 nan 8.270 nan 0.000 0.441 335 P HA 0.026 nan 4.420 nan 0.000 0.268 335 P C -0.858 176.400 177.300 -0.070 0.000 1.204 335 P CA 0.270 63.163 63.100 -0.346 0.000 0.768 335 P CB 1.037 32.346 31.700 -0.651 0.000 0.842 336 A N 2.576 125.384 122.820 -0.020 0.000 2.287 336 A HA 0.255 4.575 4.320 0.001 0.000 0.273 336 A C 1.967 179.551 177.584 -0.001 0.000 1.091 336 A CA 0.212 52.263 52.037 0.023 0.000 0.817 336 A CB -0.184 18.837 19.000 0.035 0.000 1.069 336 A HN 0.502 nan 8.150 nan 0.000 0.492 337 S N 0.538 116.264 115.700 0.043 0.000 2.387 337 S HA -0.207 4.263 4.470 0.001 0.000 0.230 337 S C 1.392 176.036 174.600 0.073 0.000 1.035 337 S CA 2.043 60.295 58.200 0.088 0.000 1.014 337 S CB -0.666 62.634 63.200 0.167 0.000 0.836 337 S HN 0.919 nan 8.310 nan 0.000 0.466 338 N N 0.858 119.584 118.700 0.044 0.000 2.370 338 N HA 0.082 4.822 4.740 0.001 0.000 0.198 338 N C 0.133 175.599 175.510 -0.073 0.000 1.156 338 N CA -0.247 52.802 53.050 -0.003 0.000 0.839 338 N CB -0.748 37.765 38.487 0.043 0.000 0.989 338 N HN 0.358 nan 8.380 nan 0.000 0.468 339 I N 1.378 121.885 120.570 -0.106 0.000 2.836 339 I HA 0.064 4.234 4.170 0.001 0.000 0.285 339 I C -0.055 175.970 176.117 -0.153 0.000 1.174 339 I CA -1.033 60.213 61.300 -0.091 0.000 1.405 339 I CB 0.472 38.388 38.000 -0.141 0.000 1.385 339 I HN 0.077 nan 8.210 nan 0.000 0.594 340 D N 8.640 129.046 120.400 0.009 0.000 2.347 340 D HA 0.234 4.874 4.640 0.001 0.000 0.235 340 D C -1.744 174.547 176.300 -0.014 0.000 1.149 340 D CA -2.197 51.858 54.000 0.093 0.000 0.850 340 D CB 1.354 42.402 40.800 0.413 0.000 1.061 340 D HN 0.296 nan 8.370 nan 0.000 0.487 341 P HA -0.226 nan 4.420 nan 0.000 0.217 341 P C 0.969 178.218 177.300 -0.086 0.000 1.148 341 P CA 1.142 64.059 63.100 -0.306 0.000 0.828 341 P CB 0.105 31.479 31.700 -0.542 0.000 0.783 342 Y N 0.014 120.434 120.300 0.201 0.000 2.145 342 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 342 Y C 2.811 178.824 175.900 0.190 0.000 1.145 342 Y CA 0.717 58.971 58.100 0.257 0.000 1.148 342 Y CB -1.673 36.995 38.460 0.347 0.000 0.981 342 Y HN -0.159 nan 8.280 nan 0.000 0.507 343 L N -1.402 120.035 121.223 0.356 0.000 2.017 343 L HA -0.200 4.140 4.340 0.001 0.000 0.208 343 L C 2.352 179.294 176.870 0.120 0.000 1.073 343 L CA 1.015 55.995 54.840 0.233 0.000 0.745 343 L CB -0.885 41.347 42.059 0.288 0.000 0.894 343 L HN 0.090 nan 8.230 nan 0.000 0.432 344 V N 0.136 120.088 119.914 0.062 0.000 2.237 344 V HA -0.290 3.831 4.120 0.001 0.000 0.245 344 V C 2.779 178.835 176.094 -0.064 0.000 1.046 344 V CA 2.494 64.786 62.300 -0.013 0.000 1.007 344 V CB -0.796 30.918 31.823 -0.182 0.000 0.638 344 V HN 0.676 nan 8.190 nan 0.000 0.445 345 T N -1.722 112.719 114.554 -0.187 0.000 2.833 345 T HA -0.079 4.271 4.350 0.001 0.000 0.269 345 T C 1.929 176.681 174.700 0.087 0.000 1.054 345 T CA 1.442 63.296 62.100 -0.410 0.000 1.135 345 T CB -0.856 67.545 68.868 -0.779 0.000 0.869 345 T HN 0.482 nan 8.240 nan 0.000 0.466 346 G N 1.539 110.389 108.800 0.083 0.000 2.511 346 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 346 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 346 G C 1.474 176.329 174.900 -0.074 0.000 1.218 346 G CA 0.756 45.799 45.100 -0.096 0.000 0.788 346 G HN 0.539 nan 8.290 nan 0.000 0.560 347 I N 0.144 120.689 120.570 -0.041 0.000 2.614 347 I HA -0.076 4.095 4.170 0.001 0.000 0.258 347 I C 2.599 178.719 176.117 0.005 0.000 1.189 347 I CA 1.098 62.352 61.300 -0.076 0.000 1.462 347 I CB 0.045 37.912 38.000 -0.221 0.000 1.092 347 I HN 0.293 nan 8.210 nan 0.000 0.442 348 M N -0.002 119.656 119.600 0.097 0.000 2.099 348 M HA -0.251 4.230 4.480 0.001 0.000 0.262 348 M C 2.499 178.999 176.300 0.333 0.000 1.067 348 M CA 2.038 57.541 55.300 0.339 0.000 1.124 348 M CB -0.749 32.130 32.600 0.465 0.000 1.353 348 M HN 0.438 nan 8.290 nan 0.000 0.410 349 C N 0.607 120.082 119.300 0.292 0.000 2.432 349 C HA -0.179 4.282 4.460 0.001 0.000 0.277 349 C C 2.675 177.661 174.990 -0.007 0.000 1.249 349 C CA 1.848 60.966 59.018 0.167 0.000 1.725 349 C CB -1.292 26.522 27.740 0.123 0.000 2.028 349 C HN 0.800 nan 8.230 nan 0.000 0.477 350 E N 0.052 120.253 120.200 0.003 0.000 2.086 350 E HA -0.306 4.045 4.350 0.001 0.000 0.200 350 E C 1.976 178.603 176.600 0.044 0.000 1.012 350 E CA 2.583 58.992 56.400 0.016 0.000 0.812 350 E CB -0.392 29.319 29.700 0.019 0.000 0.743 350 E HN 0.795 nan 8.360 nan 0.000 0.453 351 T N -2.292 112.333 114.554 0.118 0.000 3.051 351 T HA 0.091 4.441 4.350 0.001 0.000 0.255 351 T C 1.808 176.555 174.700 0.078 0.000 1.085 351 T CA 0.675 62.841 62.100 0.111 0.000 1.109 351 T CB 0.265 69.238 68.868 0.174 0.000 0.921 351 T HN 0.074 nan 8.240 nan 0.000 0.488 352 V N 0.404 120.384 119.914 0.110 0.000 2.500 352 V HA 0.037 4.157 4.120 0.001 0.000 0.243 352 V C 2.748 178.849 176.094 0.012 0.000 1.039 352 V CA 1.220 63.581 62.300 0.101 0.000 1.053 352 V CB -0.283 31.671 31.823 0.218 0.000 0.695 352 V HN 0.643 nan 8.190 nan 0.000 0.463 353 C N -0.484 118.746 119.300 -0.116 0.000 2.611 353 C HA 0.640 5.100 4.460 0.001 0.000 0.282 353 C C 1.160 175.986 174.990 -0.275 0.000 1.321 353 C CA 0.242 59.067 59.018 -0.321 0.000 1.747 353 C CB -0.403 26.883 27.740 -0.757 0.000 2.124 353 C HN 0.741 nan 8.230 nan 0.000 0.531 354 G N 0.196 108.899 108.800 -0.163 0.000 2.435 354 G HA2 0.465 4.425 3.960 0.001 0.000 0.603 354 G HA3 0.465 4.425 3.960 0.001 0.000 0.603 354 G C -0.582 174.430 174.900 0.187 0.000 1.496 354 G CA -0.398 44.756 45.100 0.091 0.000 0.896 354 G HN 0.589 nan 8.290 nan 0.000 0.657 355 A N 0.898 123.788 122.820 0.117 0.000 2.409 355 A HA 0.790 5.110 4.320 0.001 0.000 0.246 355 A C 0.542 178.189 177.584 0.106 0.000 1.099 355 A CA 0.353 52.448 52.037 0.096 0.000 0.789 355 A CB 0.237 19.267 19.000 0.050 0.000 1.053 355 A HN 1.364 nan 8.150 nan 0.000 0.503 356 I N -0.433 120.175 120.570 0.062 0.000 2.686 356 I HA 0.224 4.395 4.170 0.001 0.000 0.295 356 I C 0.261 176.388 176.117 0.016 0.000 1.114 356 I CA -0.612 60.707 61.300 0.031 0.000 1.038 356 I CB 2.323 40.332 38.000 0.016 0.000 1.238 356 I HN 0.894 nan 8.210 nan 0.000 0.420 357 D N 2.857 123.262 120.400 0.009 0.000 2.317 357 D HA -0.155 4.485 4.640 0.001 0.000 0.211 357 D C 1.100 177.404 176.300 0.007 0.000 0.966 357 D CA 0.868 54.873 54.000 0.008 0.000 0.876 357 D CB -0.046 40.758 40.800 0.006 0.000 0.927 357 D HN 0.555 nan 8.370 nan 0.000 0.519 358 N N 1.123 119.825 118.700 0.004 0.000 2.409 358 N HA -0.009 4.731 4.740 0.001 0.000 0.179 358 N C -0.328 175.184 175.510 0.005 0.000 1.032 358 N CA 0.662 53.714 53.050 0.004 0.000 0.898 358 N CB 0.354 38.839 38.487 -0.004 0.000 0.971 358 N HN 0.271 nan 8.380 nan 0.000 0.441 359 A N -0.806 122.015 122.820 0.002 0.000 2.589 359 A HA 0.450 4.770 4.320 0.001 0.000 0.296 359 A C -2.008 175.576 177.584 -0.000 0.000 1.062 359 A CA -0.764 51.272 52.037 -0.001 0.000 0.686 359 A CB 1.233 20.221 19.000 -0.019 0.000 1.282 359 A HN 0.157 nan 8.150 nan 0.000 0.404 360 D N 2.612 123.010 120.400 -0.002 0.000 2.473 360 D HA 0.394 5.034 4.640 0.001 0.000 0.253 360 D C 0.833 177.122 176.300 -0.017 0.000 1.233 360 D CA -0.530 53.465 54.000 -0.008 0.000 0.908 360 D CB 0.894 41.690 40.800 -0.007 0.000 1.170 360 D HN 0.254 nan 8.370 nan 0.000 0.558 361 M N 1.537 121.122 119.600 -0.026 0.000 2.080 361 M HA -0.129 4.351 4.480 0.001 0.000 0.260 361 M C 2.130 178.397 176.300 -0.056 0.000 1.068 361 M CA 1.468 56.747 55.300 -0.035 0.000 1.109 361 M CB -1.476 31.098 32.600 -0.043 0.000 1.342 361 M HN 0.565 nan 8.290 nan 0.000 0.405 362 T N -0.302 114.198 114.554 -0.089 0.000 2.833 362 T HA -0.142 4.208 4.350 0.001 0.000 0.269 362 T C 1.870 176.484 174.700 -0.144 0.000 1.054 362 T CA 1.353 63.346 62.100 -0.178 0.000 1.135 362 T CB 0.055 68.823 68.868 -0.167 0.000 0.869 362 T HN 0.371 nan 8.240 nan 0.000 0.466 363 K N 0.494 120.859 120.400 -0.057 0.000 2.097 363 K HA -0.032 4.288 4.320 0.001 0.000 0.205 363 K C 1.201 177.830 176.600 0.049 0.000 1.050 363 K CA 0.915 57.198 56.287 -0.007 0.000 0.938 363 K CB -0.220 32.279 32.500 -0.002 0.000 0.718 363 K HN 0.366 nan 8.250 nan 0.000 0.442 364 E N 0.760 120.979 120.200 0.032 0.000 2.070 364 E HA -0.126 4.224 4.350 0.001 0.000 0.249 364 E C -1.322 175.353 176.600 0.125 0.000 1.247 364 E CA 0.525 56.932 56.400 0.011 0.000 1.009 364 E CB -0.606 29.064 29.700 -0.051 0.000 1.093 364 E HN 0.043 nan 8.360 nan 0.000 0.443 365 F N 2.509 122.360 119.950 -0.166 0.000 3.271 365 F HA 0.117 4.644 4.527 0.001 0.000 0.432 365 F C -0.631 175.120 175.800 -0.082 0.000 1.038 365 F CA -0.580 57.345 58.000 -0.124 0.000 1.301 365 F CB 0.305 39.256 39.000 -0.083 0.000 2.756 365 F HN 0.352 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.158 120.200 -0.070 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 366 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440