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 1xyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.326 174.600 -0.457 0.000 1.055 1 S CA 0.000 57.825 58.200 -0.625 0.000 1.107 1 S CB 0.000 62.844 63.200 -0.593 0.000 0.593 2 Y N 1.762 122.101 120.300 0.065 0.000 2.830 2 Y HA 0.551 5.106 4.550 0.009 0.000 0.371 2 Y C 0.388 176.345 175.900 0.094 0.000 1.246 2 Y CA -0.312 57.840 58.100 0.087 0.000 1.890 2 Y CB -0.473 38.035 38.460 0.080 0.000 1.995 2 Y HN 0.250 nan 8.280 nan 0.000 0.430 3 Q N 2.600 122.498 119.800 0.163 0.000 2.278 3 Q HA 0.392 4.737 4.340 0.008 0.000 0.257 3 Q C -2.564 173.554 176.000 0.197 0.000 0.928 3 Q CA -2.510 53.382 55.803 0.148 0.000 0.932 3 Q CB 1.037 29.828 28.738 0.088 0.000 1.221 3 Q HN 0.170 nan 8.270 nan 0.000 0.434 4 P HA 0.069 nan 4.420 nan 0.000 0.265 4 P C -0.992 176.439 177.300 0.217 0.000 1.193 4 P CA -0.062 63.245 63.100 0.345 0.000 0.765 4 P CB 0.702 32.641 31.700 0.398 0.000 0.823 5 T N -0.133 114.516 114.554 0.158 0.000 2.926 5 T HA 0.488 4.843 4.350 0.008 0.000 0.289 5 T C -2.257 172.453 174.700 0.017 0.000 1.054 5 T CA -2.245 59.895 62.100 0.068 0.000 1.015 5 T CB 1.480 70.362 68.868 0.024 0.000 1.167 5 T HN -0.011 nan 8.240 nan 0.000 0.526 6 P HA -0.016 nan 4.420 nan 0.000 0.221 6 P C 1.303 178.417 177.300 -0.310 0.000 1.150 6 P CA 0.632 63.703 63.100 -0.048 0.000 0.800 6 P CB 0.103 31.836 31.700 0.054 0.000 0.787 7 E N -0.452 119.611 120.200 -0.228 0.000 2.338 7 E HA -0.136 4.219 4.350 0.008 0.000 0.197 7 E C 0.904 177.301 176.600 -0.338 0.000 1.007 7 E CA 0.840 57.077 56.400 -0.270 0.000 0.849 7 E CB -0.842 28.761 29.700 -0.161 0.000 0.774 7 E HN 0.383 nan 8.360 nan 0.000 0.506 8 D N 1.137 121.298 120.400 -0.398 0.000 2.347 8 D HA -0.044 4.602 4.640 0.008 0.000 0.215 8 D C 0.302 176.056 176.300 -0.910 0.000 0.976 8 D CA 0.196 53.776 54.000 -0.700 0.000 0.884 8 D CB 0.107 40.361 40.800 -0.911 0.000 0.915 8 D HN 0.036 nan 8.370 nan 0.000 0.526 9 R N -0.085 120.050 120.500 -0.608 0.000 3.525 9 R HA -0.189 4.156 4.340 0.008 0.000 0.276 9 R C -0.754 175.380 176.300 -0.276 0.000 1.116 9 R CA 0.281 56.137 56.100 -0.406 0.000 0.745 9 R CB -2.773 27.295 30.300 -0.387 0.000 1.185 9 R HN 0.136 nan 8.270 nan 0.000 0.454 10 F N 1.011 120.941 119.950 -0.034 0.000 2.467 10 F HA 0.265 4.797 4.527 0.007 0.000 0.362 10 F C 1.664 177.505 175.800 0.068 0.000 1.090 10 F CA 0.145 58.119 58.000 -0.043 0.000 1.202 10 F CB 0.908 40.003 39.000 0.158 0.000 1.113 10 F HN 0.053 nan 8.300 nan 0.000 0.541 11 T N 0.031 114.651 114.554 0.110 0.000 2.901 11 T HA 0.841 5.196 4.350 0.008 0.000 0.293 11 T C -1.105 173.620 174.700 0.043 0.000 1.084 11 T CA -0.852 61.385 62.100 0.229 0.000 1.008 11 T CB 1.848 70.869 68.868 0.255 0.000 1.170 11 T HN 0.179 nan 8.240 nan 0.000 0.509 12 F N -0.604 119.508 119.950 0.270 0.000 2.601 12 F HA 0.665 5.199 4.527 0.011 0.000 0.309 12 F C 0.769 176.572 175.800 0.005 0.000 1.089 12 F CA -0.826 57.231 58.000 0.094 0.000 0.940 12 F CB 2.174 41.276 39.000 0.171 0.000 1.273 12 F HN 1.057 nan 8.300 nan 0.000 0.450 13 G N 1.862 110.526 108.800 -0.227 0.000 2.503 13 G HA2 0.372 4.337 3.960 0.008 0.000 0.257 13 G HA3 0.372 4.337 3.960 0.008 0.000 0.257 13 G C 0.795 175.480 174.900 -0.359 0.000 1.214 13 G CA -0.552 44.084 45.100 -0.774 0.000 0.839 13 G HN 0.799 nan 8.290 nan 0.000 0.559 14 L N 0.305 121.547 121.223 0.032 0.000 2.127 14 L HA -0.085 4.260 4.340 0.008 0.000 0.211 14 L C 2.475 179.464 176.870 0.197 0.000 1.089 14 L CA 1.447 56.412 54.840 0.207 0.000 0.757 14 L CB -0.263 41.992 42.059 0.327 0.000 0.899 14 L HN 0.934 nan 8.230 nan 0.000 0.434 15 W N -0.266 121.186 121.300 0.255 0.000 2.937 15 W HA 0.002 4.666 4.660 0.007 0.000 0.245 15 W C 2.168 178.764 176.519 0.128 0.000 1.306 15 W CA 0.758 58.230 57.345 0.212 0.000 1.470 15 W CB -1.159 28.467 29.460 0.276 0.000 1.132 15 W HN 0.037 nan 8.180 nan 0.000 0.675 16 T N -0.469 113.855 114.554 -0.383 0.000 2.739 16 T HA -0.166 4.189 4.350 0.008 0.000 0.246 16 T C 1.863 176.359 174.700 -0.340 0.000 1.058 16 T CA 2.021 63.874 62.100 -0.412 0.000 1.184 16 T CB -1.194 67.447 68.868 -0.378 0.000 0.887 16 T HN 0.287 nan 8.240 nan 0.000 0.408 17 V N 0.222 119.983 119.914 -0.255 0.000 2.867 17 V HA 0.268 4.393 4.120 0.008 0.000 0.260 17 V C 2.497 178.473 176.094 -0.195 0.000 1.099 17 V CA 1.430 63.550 62.300 -0.301 0.000 1.122 17 V CB -1.640 29.963 31.823 -0.367 0.000 0.708 17 V HN 0.650 nan 8.190 nan 0.000 0.490 18 G N -1.337 107.444 108.800 -0.032 0.000 2.985 18 G HA2 -0.065 3.900 3.960 0.008 0.000 0.209 18 G HA3 -0.065 3.900 3.960 0.008 0.000 0.209 18 G C 0.248 175.222 174.900 0.125 0.000 1.165 18 G CA -0.383 44.749 45.100 0.054 0.000 0.776 18 G HN 0.625 nan 8.290 nan 0.000 0.541 19 W N 1.806 123.062 121.300 -0.073 0.000 2.322 19 W HA 0.224 4.890 4.660 0.011 0.000 0.328 19 W C 1.096 177.581 176.519 -0.056 0.000 1.395 19 W CA -0.374 56.949 57.345 -0.037 0.000 1.267 19 W CB 0.625 30.043 29.460 -0.070 0.000 1.259 19 W HN 0.140 nan 8.180 nan 0.000 0.560 20 Q N 3.931 123.494 119.800 -0.394 0.000 2.451 20 Q HA 0.120 4.465 4.340 0.008 0.000 0.206 20 Q C 1.613 177.135 176.000 -0.796 0.000 0.947 20 Q CA 0.825 56.355 55.803 -0.456 0.000 0.937 20 Q CB 0.195 28.776 28.738 -0.261 0.000 1.025 20 Q HN 1.006 nan 8.270 nan 0.000 0.511 21 G N 1.612 109.359 108.800 -1.756 0.000 2.179 21 G HA2 -0.275 3.690 3.960 0.008 0.000 0.220 21 G HA3 -0.275 3.690 3.960 0.008 0.000 0.220 21 G C 0.091 174.440 174.900 -0.919 0.000 0.990 21 G CA -0.159 43.931 45.100 -1.684 0.000 0.646 21 G HN 0.256 nan 8.290 nan 0.000 0.517 22 R N 1.173 121.313 120.500 -0.601 0.000 2.442 22 R HA 0.478 4.823 4.340 0.008 0.000 0.291 22 R C 0.113 176.490 176.300 0.130 0.000 1.069 22 R CA 0.706 56.718 56.100 -0.146 0.000 1.022 22 R CB 0.295 30.550 30.300 -0.075 0.000 0.976 22 R HN 0.485 nan 8.270 nan 0.000 0.443 23 D N 3.802 124.275 120.400 0.122 0.000 2.636 23 D HA 0.283 4.928 4.640 0.008 0.000 0.275 23 D C -1.965 174.360 176.300 0.042 0.000 1.130 23 D CA -1.442 52.670 54.000 0.187 0.000 1.031 23 D CB 0.968 41.922 40.800 0.257 0.000 1.451 23 D HN 0.228 nan 8.370 nan 0.000 0.505 24 P HA -0.018 nan 4.420 nan 0.000 0.221 24 P C 0.272 177.215 177.300 -0.595 0.000 1.145 24 P CA 0.970 63.871 63.100 -0.331 0.000 0.795 24 P CB -0.021 31.425 31.700 -0.422 0.000 0.775 25 F N -0.548 119.391 119.950 -0.018 0.000 2.683 25 F HA 0.511 5.043 4.527 0.008 0.000 0.306 25 F C 1.206 176.993 175.800 -0.023 0.000 1.102 25 F CA -0.212 57.773 58.000 -0.025 0.000 1.244 25 F CB 0.857 39.833 39.000 -0.039 0.000 1.029 25 F HN -0.108 nan 8.300 nan 0.000 0.545 26 G N -0.657 108.191 108.800 0.080 0.000 2.732 26 G HA2 0.362 4.327 3.960 0.008 0.000 0.296 26 G HA3 0.362 4.327 3.960 0.008 0.000 0.296 26 G C -1.686 173.208 174.900 -0.010 0.000 1.448 26 G CA -0.714 44.410 45.100 0.041 0.000 0.911 26 G HN -0.227 nan 8.290 nan 0.000 0.528 27 D N 0.272 120.654 120.400 -0.029 0.000 2.377 27 D HA 0.505 5.150 4.640 0.008 0.000 0.245 27 D C 1.090 177.326 176.300 -0.107 0.000 1.196 27 D CA 0.398 54.363 54.000 -0.058 0.000 0.962 27 D CB 1.263 42.035 40.800 -0.047 0.000 1.127 27 D HN 0.654 nan 8.370 nan 0.000 0.471 28 A N -0.006 122.736 122.820 -0.131 0.000 2.565 28 A HA 0.204 4.529 4.320 0.008 0.000 0.237 28 A C 1.161 178.641 177.584 -0.173 0.000 1.053 28 A CA 0.476 52.395 52.037 -0.198 0.000 0.755 28 A CB -0.090 18.812 19.000 -0.164 0.000 0.980 28 A HN 0.613 nan 8.150 nan 0.000 0.506 29 T N -0.185 114.236 114.554 -0.222 0.000 3.023 29 T HA 0.298 4.653 4.350 0.008 0.000 0.253 29 T C 0.680 175.293 174.700 -0.146 0.000 1.038 29 T CA 0.055 62.059 62.100 -0.160 0.000 0.962 29 T CB 0.062 68.834 68.868 -0.161 0.000 1.018 29 T HN 0.654 nan 8.240 nan 0.000 0.521 30 R N 1.669 122.063 120.500 -0.177 0.000 2.807 30 R HA 0.542 4.887 4.340 0.008 0.000 0.276 30 R C -2.897 173.338 176.300 -0.108 0.000 0.979 30 R CA -2.394 53.624 56.100 -0.136 0.000 0.928 30 R CB 1.710 31.912 30.300 -0.164 0.000 1.191 30 R HN 0.148 nan 8.270 nan 0.000 0.471 31 P HA 0.087 nan 4.420 nan 0.000 0.274 31 P C -0.845 176.437 177.300 -0.029 0.000 1.237 31 P CA -0.291 62.786 63.100 -0.038 0.000 0.793 31 P CB 0.725 32.416 31.700 -0.014 0.000 0.977 32 A N 2.788 125.604 122.820 -0.007 0.000 2.462 32 A HA 0.255 4.581 4.320 0.008 0.000 0.243 32 A C 0.360 177.968 177.584 0.041 0.000 1.076 32 A CA -0.240 51.808 52.037 0.018 0.000 0.773 32 A CB -0.547 18.473 19.000 0.032 0.000 1.010 32 A HN 0.561 nan 8.150 nan 0.000 0.493 33 L N 1.731 122.990 121.223 0.059 0.000 2.334 33 L HA 0.233 4.578 4.340 0.008 0.000 0.277 33 L C 0.087 177.024 176.870 0.112 0.000 1.075 33 L CA -0.727 54.169 54.840 0.093 0.000 0.804 33 L CB 1.324 43.449 42.059 0.111 0.000 1.174 33 L HN 0.788 nan 8.230 nan 0.000 0.438 34 D N 4.134 124.608 120.400 0.122 0.000 2.348 34 D HA 0.120 4.765 4.640 0.008 0.000 0.253 34 D C -1.754 174.640 176.300 0.157 0.000 1.161 34 D CA -1.852 52.225 54.000 0.128 0.000 0.876 34 D CB 1.709 42.579 40.800 0.116 0.000 1.160 34 D HN 0.162 nan 8.370 nan 0.000 0.459 35 P HA -0.175 nan 4.420 nan 0.000 0.217 35 P C 1.395 178.858 177.300 0.272 0.000 1.148 35 P CA 0.682 63.909 63.100 0.213 0.000 0.828 35 P CB 0.322 32.105 31.700 0.138 0.000 0.783 36 V N -0.191 119.856 119.914 0.223 0.000 2.358 36 V HA -0.210 3.915 4.120 0.008 0.000 0.246 36 V C 2.406 178.571 176.094 0.119 0.000 1.047 36 V CA 1.651 64.053 62.300 0.170 0.000 1.035 36 V CB -0.957 30.942 31.823 0.127 0.000 0.658 36 V HN 0.179 nan 8.190 nan 0.000 0.452 37 E N 0.075 120.349 120.200 0.123 0.000 2.110 37 E HA -0.192 4.163 4.350 0.008 0.000 0.193 37 E C 2.320 178.989 176.600 0.114 0.000 0.988 37 E CA 1.834 58.295 56.400 0.102 0.000 0.804 37 E CB -0.096 29.682 29.700 0.130 0.000 0.745 37 E HN 0.602 nan 8.360 nan 0.000 0.458 38 T N 0.633 115.309 114.554 0.204 0.000 2.708 38 T HA -0.116 4.239 4.350 0.008 0.000 0.266 38 T C 2.034 176.827 174.700 0.155 0.000 1.037 38 T CA 1.121 63.384 62.100 0.271 0.000 1.146 38 T CB -0.191 68.858 68.868 0.303 0.000 0.865 38 T HN -0.006 nan 8.240 nan 0.000 0.435 39 V N 1.604 121.607 119.914 0.149 0.000 2.332 39 V HA -0.230 3.895 4.120 0.008 0.000 0.248 39 V C 2.617 178.713 176.094 0.004 0.000 1.055 39 V CA 1.720 64.073 62.300 0.088 0.000 1.038 39 V CB -0.648 31.206 31.823 0.053 0.000 0.651 39 V HN 0.535 nan 8.190 nan 0.000 0.450 40 Q N -0.882 118.905 119.800 -0.021 0.000 2.079 40 Q HA -0.151 4.194 4.340 0.008 0.000 0.200 40 Q C 2.570 178.477 176.000 -0.156 0.000 0.974 40 Q CA 1.086 56.846 55.803 -0.072 0.000 0.840 40 Q CB -0.181 28.520 28.738 -0.062 0.000 0.898 40 Q HN 0.428 nan 8.270 nan 0.000 0.430 41 R N 0.584 120.924 120.500 -0.266 0.000 2.073 41 R HA -0.011 4.334 4.340 0.008 0.000 0.229 41 R C 2.249 178.268 176.300 -0.469 0.000 1.120 41 R CA 0.855 56.622 56.100 -0.555 0.000 0.967 41 R CB -0.599 29.017 30.300 -1.142 0.000 0.862 41 R HN 0.310 nan 8.270 nan 0.000 0.436 42 L N 0.151 121.211 121.223 -0.272 0.000 2.083 42 L HA -0.126 4.219 4.340 0.008 0.000 0.209 42 L C 2.539 179.388 176.870 -0.035 0.000 1.083 42 L CA 1.303 56.077 54.840 -0.111 0.000 0.752 42 L CB -0.590 41.487 42.059 0.029 0.000 0.899 42 L HN 0.141 nan 8.230 nan 0.000 0.433 43 A N -0.231 122.569 122.820 -0.034 0.000 1.933 43 A HA -0.228 4.097 4.320 0.008 0.000 0.218 43 A C 2.148 179.716 177.584 -0.026 0.000 1.175 43 A CA 1.630 53.663 52.037 -0.006 0.000 0.628 43 A CB -0.396 18.590 19.000 -0.022 0.000 0.814 43 A HN 0.433 nan 8.150 nan 0.000 0.444 44 E N -0.887 119.260 120.200 -0.087 0.000 2.150 44 E HA -0.114 4.241 4.350 0.008 0.000 0.193 44 E C 1.463 178.026 176.600 -0.062 0.000 0.985 44 E CA 0.668 57.016 56.400 -0.086 0.000 0.814 44 E CB -0.118 29.496 29.700 -0.144 0.000 0.752 44 E HN 0.428 nan 8.360 nan 0.000 0.466 45 L N -0.817 120.362 121.223 -0.074 0.000 2.465 45 L HA 0.044 4.389 4.340 0.008 0.000 0.224 45 L C 1.530 178.440 176.870 0.067 0.000 1.145 45 L CA 1.510 56.337 54.840 -0.022 0.000 0.834 45 L CB -0.022 42.006 42.059 -0.050 0.000 0.944 45 L HN 0.291 nan 8.230 nan 0.000 0.451 46 G N -2.085 106.773 108.800 0.096 0.000 2.163 46 G HA2 -0.157 3.808 3.960 0.008 0.000 0.213 46 G HA3 -0.157 3.808 3.960 0.008 0.000 0.213 46 G C 0.511 175.572 174.900 0.269 0.000 0.991 46 G CA -0.026 45.172 45.100 0.164 0.000 0.653 46 G HN 0.627 nan 8.290 nan 0.000 0.518 47 A N -0.237 122.759 122.820 0.293 0.000 2.425 47 A HA 0.604 4.929 4.320 0.008 0.000 0.242 47 A C 0.989 178.767 177.584 0.323 0.000 1.077 47 A CA 0.941 53.232 52.037 0.424 0.000 0.781 47 A CB 0.221 19.516 19.000 0.492 0.000 1.020 47 A HN 0.671 nan 8.150 nan 0.000 0.494 48 H N 0.709 119.907 119.070 0.214 0.000 2.553 48 H HA 0.295 4.856 4.556 0.008 0.000 0.276 48 H C 0.728 176.126 175.328 0.117 0.000 0.979 48 H CA 0.971 57.087 56.048 0.114 0.000 1.268 48 H CB 0.537 30.323 29.762 0.041 0.000 1.450 48 H HN 0.818 nan 8.280 nan 0.000 0.527 49 G N 0.251 109.118 108.800 0.111 0.000 2.559 49 G HA2 0.414 4.379 3.960 0.008 0.000 0.291 49 G HA3 0.414 4.379 3.960 0.008 0.000 0.291 49 G C -1.475 173.558 174.900 0.222 0.000 1.424 49 G CA -0.087 45.050 45.100 0.062 0.000 0.786 49 G HN 0.233 nan 8.290 nan 0.000 0.485 50 V N -2.030 118.022 119.914 0.229 0.000 2.914 50 V HA 0.975 5.101 4.120 0.008 0.000 0.314 50 V C 0.139 176.448 176.094 0.359 0.000 1.084 50 V CA -0.060 62.437 62.300 0.328 0.000 0.963 50 V CB 1.292 33.335 31.823 0.366 0.000 1.025 50 V HN 1.506 nan 8.190 nan 0.000 0.432 51 T N 0.069 114.844 114.554 0.368 0.000 2.910 51 T HA 0.958 5.313 4.350 0.008 0.000 0.287 51 T C -0.789 174.233 174.700 0.538 0.000 1.050 51 T CA -0.545 61.765 62.100 0.351 0.000 1.011 51 T CB 2.045 71.017 68.868 0.174 0.000 1.195 51 T HN 1.953 nan 8.240 nan 0.000 0.540 52 F N -1.822 118.340 119.950 0.353 0.000 2.719 52 F HA 0.706 5.240 4.527 0.012 0.000 0.309 52 F C -1.366 174.526 175.800 0.153 0.000 1.138 52 F CA -1.379 56.842 58.000 0.369 0.000 0.943 52 F CB 0.512 39.601 39.000 0.149 0.000 1.304 52 F HN 0.728 nan 8.300 nan 0.000 0.445 53 H N 1.321 120.567 119.070 0.293 0.000 2.483 53 H HA 0.264 4.825 4.556 0.008 0.000 0.338 53 H C 0.448 175.959 175.328 0.305 0.000 1.152 53 H CA 0.278 56.367 56.048 0.068 0.000 1.264 53 H CB 1.137 30.893 29.762 -0.010 0.000 1.510 53 H HN 0.689 nan 8.280 nan 0.000 0.530 54 D N 0.908 121.514 120.400 0.344 0.000 2.116 54 D HA -0.215 4.431 4.640 0.008 0.000 0.193 54 D C 0.713 177.146 176.300 0.222 0.000 0.998 54 D CA 1.415 55.621 54.000 0.343 0.000 0.836 54 D CB -0.258 40.676 40.800 0.225 0.000 0.951 54 D HN 0.511 nan 8.370 nan 0.000 0.449 55 D N 0.383 120.889 120.400 0.178 0.000 2.350 55 D HA -0.080 4.565 4.640 0.008 0.000 0.216 55 D C 1.285 177.655 176.300 0.117 0.000 0.968 55 D CA 0.660 54.737 54.000 0.130 0.000 0.894 55 D CB -0.176 40.692 40.800 0.112 0.000 0.909 55 D HN 0.314 nan 8.370 nan 0.000 0.520 56 D N -0.073 120.444 120.400 0.195 0.000 2.149 56 D HA -0.083 4.562 4.640 0.008 0.000 0.201 56 D C 2.051 178.378 176.300 0.045 0.000 0.972 56 D CA 0.308 54.422 54.000 0.191 0.000 0.835 56 D CB -0.006 41.015 40.800 0.368 0.000 0.966 56 D HN 0.183 nan 8.370 nan 0.000 0.476 57 L N 0.075 121.281 121.223 -0.028 0.000 2.127 57 L HA 0.189 4.534 4.340 0.008 0.000 0.203 57 L C 0.373 177.092 176.870 -0.251 0.000 1.080 57 L CA 1.117 55.805 54.840 -0.252 0.000 0.768 57 L CB 0.129 41.868 42.059 -0.533 0.000 0.924 57 L HN -0.183 nan 8.230 nan 0.000 0.444 58 I N 0.766 121.231 120.570 -0.174 0.000 2.410 58 I HA 0.330 4.505 4.170 0.008 0.000 0.286 58 I C -2.256 173.771 176.117 -0.149 0.000 1.009 58 I CA -1.907 59.260 61.300 -0.222 0.000 1.111 58 I CB 1.390 39.352 38.000 -0.064 0.000 1.262 58 I HN -0.038 nan 8.210 nan 0.000 0.443 59 P HA -0.081 nan 4.420 nan 0.000 0.262 59 P C -0.355 176.974 177.300 0.050 0.000 1.182 59 P CA -0.006 63.070 63.100 -0.039 0.000 0.761 59 P CB 0.189 31.863 31.700 -0.042 0.000 0.795 60 F N 3.440 123.397 119.950 0.011 0.000 2.623 60 F HA 0.220 4.752 4.527 0.008 0.000 0.383 60 F C 1.596 177.422 175.800 0.043 0.000 1.077 60 F CA 2.098 60.124 58.000 0.042 0.000 1.268 60 F CB -0.219 38.830 39.000 0.081 0.000 1.053 60 F HN 0.673 nan 8.300 nan 0.000 0.571 61 G N 2.758 111.329 108.800 -0.382 0.000 2.195 61 G HA2 -0.264 3.701 3.960 0.008 0.000 0.246 61 G HA3 -0.264 3.701 3.960 0.008 0.000 0.246 61 G C 0.383 175.243 174.900 -0.066 0.000 0.984 61 G CA 0.047 45.051 45.100 -0.160 0.000 0.633 61 G HN 0.848 nan 8.290 nan 0.000 0.525 62 S N 1.408 117.082 115.700 -0.044 0.000 2.558 62 S HA 0.434 4.909 4.470 0.008 0.000 0.293 62 S C 1.128 175.727 174.600 -0.002 0.000 1.292 62 S CA 0.483 58.689 58.200 0.010 0.000 1.063 62 S CB 0.866 64.092 63.200 0.043 0.000 0.831 62 S HN 1.569 nan 8.310 nan 0.000 0.499 63 S N 2.354 118.066 115.700 0.021 0.000 2.584 63 S HA 0.120 4.595 4.470 0.008 0.000 0.270 63 S C 0.437 175.050 174.600 0.021 0.000 1.346 63 S CA -0.683 57.526 58.200 0.014 0.000 1.018 63 S CB 0.388 63.600 63.200 0.020 0.000 0.899 63 S HN 0.617 nan 8.310 nan 0.000 0.542 64 D N 0.706 121.116 120.400 0.015 0.000 2.351 64 D HA -0.041 4.604 4.640 0.008 0.000 0.216 64 D C 1.894 178.210 176.300 0.027 0.000 0.968 64 D CA 1.525 55.537 54.000 0.021 0.000 0.899 64 D CB -0.432 40.378 40.800 0.017 0.000 0.907 64 D HN 0.803 nan 8.370 nan 0.000 0.514 65 T N -1.338 113.230 114.554 0.024 0.000 2.976 65 T HA -0.016 4.339 4.350 0.008 0.000 0.257 65 T C 1.618 176.328 174.700 0.017 0.000 1.051 65 T CA 0.555 62.666 62.100 0.017 0.000 1.141 65 T CB 0.122 68.997 68.868 0.011 0.000 0.881 65 T HN 0.055 nan 8.240 nan 0.000 0.461 66 E N 0.485 120.706 120.200 0.036 0.000 2.152 66 E HA -0.012 4.343 4.350 0.008 0.000 0.192 66 E C 2.415 179.098 176.600 0.138 0.000 0.983 66 E CA 0.518 56.950 56.400 0.055 0.000 0.818 66 E CB -0.082 29.683 29.700 0.109 0.000 0.758 66 E HN 0.449 nan 8.360 nan 0.000 0.467 67 R N 1.222 121.797 120.500 0.126 0.000 2.073 67 R HA -0.191 4.154 4.340 0.008 0.000 0.234 67 R C 2.112 178.478 176.300 0.109 0.000 1.134 67 R CA 1.563 57.745 56.100 0.136 0.000 0.952 67 R CB 0.048 30.389 30.300 0.069 0.000 0.850 67 R HN -0.056 nan 8.270 nan 0.000 0.433 68 E N -0.073 120.162 120.200 0.059 0.000 2.208 68 E HA -0.098 4.257 4.350 0.008 0.000 0.193 68 E C 1.768 178.380 176.600 0.019 0.000 0.988 68 E CA 1.210 57.636 56.400 0.043 0.000 0.828 68 E CB -0.075 29.644 29.700 0.031 0.000 0.763 68 E HN 0.298 nan 8.360 nan 0.000 0.478 69 S N -1.004 114.679 115.700 -0.029 0.000 2.368 69 S HA -0.223 4.252 4.470 0.008 0.000 0.225 69 S C 1.678 176.204 174.600 -0.124 0.000 1.030 69 S CA 1.630 59.770 58.200 -0.100 0.000 0.999 69 S CB -0.378 62.712 63.200 -0.183 0.000 0.844 69 S HN 0.509 nan 8.310 nan 0.000 0.459 70 H N 0.549 119.633 119.070 0.023 0.000 2.326 70 H HA 0.132 4.693 4.556 0.009 0.000 0.301 70 H C 2.128 177.475 175.328 0.032 0.000 1.081 70 H CA 1.983 58.041 56.048 0.018 0.000 1.334 70 H CB -0.190 29.564 29.762 -0.013 0.000 1.385 70 H HN 0.356 nan 8.280 nan 0.000 0.504 71 I N 0.568 121.223 120.570 0.142 0.000 2.179 71 I HA -0.269 3.906 4.170 0.008 0.000 0.242 71 I C 2.507 178.705 176.117 0.135 0.000 1.088 71 I CA 1.268 62.641 61.300 0.121 0.000 1.357 71 I CB -0.224 37.825 38.000 0.083 0.000 1.051 71 I HN 0.204 nan 8.210 nan 0.000 0.409 72 K N 1.023 121.472 120.400 0.082 0.000 2.032 72 K HA -0.242 4.083 4.320 0.008 0.000 0.209 72 K C 2.378 179.016 176.600 0.063 0.000 1.048 72 K CA 1.601 57.921 56.287 0.056 0.000 0.927 72 K CB -0.094 32.422 32.500 0.026 0.000 0.712 72 K HN 0.111 nan 8.250 nan 0.000 0.441 73 R N -0.469 120.075 120.500 0.074 0.000 2.091 73 R HA -0.169 4.176 4.340 0.008 0.000 0.238 73 R C 2.268 178.648 176.300 0.134 0.000 1.136 73 R CA 1.773 57.922 56.100 0.083 0.000 0.959 73 R CB -0.370 29.975 30.300 0.075 0.000 0.856 73 R HN 0.205 nan 8.270 nan 0.000 0.437 74 F N 1.227 121.180 119.950 0.006 0.000 2.075 74 F HA -0.172 4.360 4.527 0.008 0.000 0.297 74 F C 2.420 178.214 175.800 -0.011 0.000 1.113 74 F CA 1.700 59.697 58.000 -0.005 0.000 1.218 74 F CB -0.357 38.617 39.000 -0.043 0.000 0.984 74 F HN -0.114 nan 8.300 nan 0.000 0.472 75 R N 0.094 120.581 120.500 -0.022 0.000 2.120 75 R HA -0.153 4.192 4.340 0.008 0.000 0.234 75 R C 2.179 178.413 176.300 -0.110 0.000 1.123 75 R CA 1.510 57.534 56.100 -0.126 0.000 0.975 75 R CB -0.180 30.109 30.300 -0.018 0.000 0.866 75 R HN 0.458 nan 8.270 nan 0.000 0.446 76 Q N -0.355 119.414 119.800 -0.052 0.000 2.119 76 Q HA -0.100 4.245 4.340 0.008 0.000 0.201 76 Q C 2.056 178.016 176.000 -0.066 0.000 0.972 76 Q CA 1.413 57.190 55.803 -0.043 0.000 0.847 76 Q CB -0.220 28.509 28.738 -0.015 0.000 0.903 76 Q HN 0.359 nan 8.270 nan 0.000 0.433 77 A N 1.669 124.439 122.820 -0.083 0.000 1.898 77 A HA -0.102 4.224 4.320 0.008 0.000 0.216 77 A C 2.307 179.804 177.584 -0.145 0.000 1.181 77 A CA 0.957 52.940 52.037 -0.090 0.000 0.620 77 A CB -0.713 18.251 19.000 -0.060 0.000 0.819 77 A HN 0.261 nan 8.150 nan 0.000 0.442 78 L N -0.491 120.579 121.223 -0.254 0.000 2.017 78 L HA -0.203 4.142 4.340 0.008 0.000 0.208 78 L C 2.092 178.877 176.870 -0.143 0.000 1.073 78 L CA 1.558 56.250 54.840 -0.247 0.000 0.745 78 L CB -0.723 41.123 42.059 -0.355 0.000 0.894 78 L HN 0.288 nan 8.230 nan 0.000 0.432 79 D N 0.139 120.467 120.400 -0.119 0.000 2.178 79 D HA -0.124 4.521 4.640 0.008 0.000 0.202 79 D C 2.177 178.442 176.300 -0.058 0.000 0.974 79 D CA 1.422 55.377 54.000 -0.075 0.000 0.841 79 D CB 0.039 40.804 40.800 -0.059 0.000 0.953 79 D HN 0.312 nan 8.370 nan 0.000 0.478 80 A N 0.176 122.961 122.820 -0.058 0.000 2.066 80 A HA -0.072 4.254 4.320 0.008 0.000 0.218 80 A C 2.172 179.732 177.584 -0.041 0.000 1.157 80 A CA 1.918 53.929 52.037 -0.043 0.000 0.670 80 A CB -0.372 18.605 19.000 -0.037 0.000 0.804 80 A HN 0.354 nan 8.150 nan 0.000 0.453 81 T N -5.698 108.824 114.554 -0.053 0.000 2.990 81 T HA 0.416 4.772 4.350 0.008 0.000 0.250 81 T C 1.437 176.114 174.700 -0.038 0.000 1.041 81 T CA 1.104 63.178 62.100 -0.043 0.000 1.010 81 T CB 0.289 69.128 68.868 -0.048 0.000 1.003 81 T HN 1.585 nan 8.240 nan 0.000 0.499 82 G N 1.789 110.559 108.800 -0.051 0.000 2.159 82 G HA2 -0.218 3.747 3.960 0.008 0.000 0.256 82 G HA3 -0.218 3.747 3.960 0.008 0.000 0.256 82 G C 0.119 174.973 174.900 -0.076 0.000 0.977 82 G CA 0.100 45.171 45.100 -0.048 0.000 0.652 82 G HN 0.454 nan 8.290 nan 0.000 0.531 83 M N 1.949 121.494 119.600 -0.091 0.000 2.245 83 M HA 0.311 4.796 4.480 0.008 0.000 0.344 83 M C 1.314 177.528 176.300 -0.143 0.000 1.170 83 M CA 0.801 56.032 55.300 -0.115 0.000 1.135 83 M CB 0.352 32.904 32.600 -0.081 0.000 1.574 83 M HN 0.553 nan 8.290 nan 0.000 0.452 84 T N -0.104 114.334 114.554 -0.194 0.000 2.936 84 T HA 0.677 5.032 4.350 0.008 0.000 0.282 84 T C -0.197 174.482 174.700 -0.034 0.000 1.003 84 T CA -0.887 61.126 62.100 -0.146 0.000 1.005 84 T CB 1.506 70.228 68.868 -0.244 0.000 1.097 84 T HN 0.400 nan 8.240 nan 0.000 0.532 85 V N 3.203 123.138 119.914 0.034 0.000 2.320 85 V HA 0.306 4.431 4.120 0.008 0.000 0.268 85 V C -1.936 174.220 176.094 0.103 0.000 1.021 85 V CA -1.491 60.896 62.300 0.145 0.000 0.813 85 V CB 0.904 32.887 31.823 0.266 0.000 1.054 85 V HN 0.756 nan 8.190 nan 0.000 0.444 86 P HA 0.049 nan 4.420 nan 0.000 0.225 86 P C 0.300 177.608 177.300 0.013 0.000 1.156 86 P CA 0.900 64.033 63.100 0.055 0.000 0.787 86 P CB 0.393 32.145 31.700 0.086 0.000 0.802 87 M N -0.880 118.703 119.600 -0.028 0.000 2.520 87 M HA 0.660 5.145 4.480 0.008 0.000 0.280 87 M C -2.149 173.996 176.300 -0.257 0.000 1.232 87 M CA -0.979 54.212 55.300 -0.181 0.000 0.892 87 M CB 2.203 34.582 32.600 -0.369 0.000 1.728 87 M HN -0.144 nan 8.290 nan 0.000 0.475 88 A N 1.562 124.110 122.820 -0.453 0.000 2.602 88 A HA 0.914 5.239 4.320 0.008 0.000 0.290 88 A C -1.135 175.827 177.584 -1.036 0.000 1.114 88 A CA -0.276 51.294 52.037 -0.778 0.000 0.683 88 A CB 1.880 20.338 19.000 -0.902 0.000 1.281 88 A HN 0.939 nan 8.150 nan 0.000 0.416 89 T N -0.856 113.113 114.554 -0.974 0.000 2.739 89 T HA 0.688 5.043 4.350 0.008 0.000 0.303 89 T C -1.141 173.350 174.700 -0.348 0.000 1.389 89 T CA 0.160 61.748 62.100 -0.854 0.000 1.001 89 T CB 1.517 70.012 68.868 -0.621 0.000 1.436 89 T HN 1.025 nan 8.240 nan 0.000 0.500 90 T N 2.989 117.508 114.554 -0.058 0.000 2.855 90 T HA 0.482 4.837 4.350 0.008 0.000 0.281 90 T C -0.319 174.451 174.700 0.116 0.000 1.007 90 T CA -0.783 61.374 62.100 0.094 0.000 1.009 90 T CB 1.064 70.005 68.868 0.123 0.000 0.983 90 T HN 0.544 nan 8.240 nan 0.000 0.455 91 N N 2.751 121.444 118.700 -0.011 0.000 2.469 91 N HA 0.175 4.921 4.740 0.008 0.000 0.239 91 N C -0.436 174.745 175.510 -0.549 0.000 1.053 91 N CA -0.320 52.463 53.050 -0.446 0.000 0.937 91 N CB 0.116 38.248 38.487 -0.591 0.000 1.163 91 N HN 0.574 nan 8.380 nan 0.000 0.509 92 L N 4.542 125.412 121.223 -0.588 0.000 3.154 92 L HA 0.266 4.611 4.340 0.008 0.000 0.266 92 L C 0.143 176.615 176.870 -0.662 0.000 1.300 92 L CA -0.177 54.044 54.840 -1.031 0.000 1.028 92 L CB -0.341 41.181 42.059 -0.896 0.000 1.412 92 L HN 0.487 nan 8.230 nan 0.000 0.564 93 F N -5.052 114.742 119.950 -0.261 0.000 2.767 93 F HA 0.225 4.758 4.527 0.009 0.000 0.329 93 F C 1.817 177.662 175.800 0.074 0.000 0.912 93 F CA -0.162 57.788 58.000 -0.083 0.000 1.115 93 F CB -0.306 38.623 39.000 -0.119 0.000 0.936 93 F HN -0.257 nan 8.300 nan 0.000 0.624 94 T N -0.449 114.060 114.554 -0.075 0.000 2.701 94 T HA -0.142 4.213 4.350 0.008 0.000 0.263 94 T C 0.419 175.131 174.700 0.021 0.000 1.040 94 T CA 1.693 63.807 62.100 0.023 0.000 1.147 94 T CB -0.653 68.146 68.868 -0.115 0.000 0.865 94 T HN 0.331 nan 8.240 nan 0.000 0.426 95 H N 2.929 121.976 119.070 -0.038 0.000 2.848 95 H HA 0.098 4.659 4.556 0.008 0.000 0.341 95 H C -1.458 173.780 175.328 -0.149 0.000 1.060 95 H CA -1.569 54.350 56.048 -0.214 0.000 1.444 95 H CB 1.033 30.520 29.762 -0.458 0.000 1.446 95 H HN -0.049 nan 8.280 nan 0.000 0.583 96 P HA -0.206 nan 4.420 nan 0.000 0.220 96 P C 1.484 178.710 177.300 -0.123 0.000 1.144 96 P CA 0.755 63.715 63.100 -0.233 0.000 0.800 96 P CB 0.150 31.672 31.700 -0.296 0.000 0.772 97 V N -1.219 118.657 119.914 -0.063 0.000 2.759 97 V HA -0.148 3.977 4.120 0.008 0.000 0.256 97 V C 1.431 177.350 176.094 -0.292 0.000 1.080 97 V CA 1.434 63.590 62.300 -0.240 0.000 1.101 97 V CB -1.202 30.357 31.823 -0.440 0.000 0.698 97 V HN -0.117 nan 8.190 nan 0.000 0.477 98 F N 1.132 121.121 119.950 0.065 0.000 2.664 98 F HA 0.210 4.744 4.527 0.011 0.000 0.301 98 F C 1.996 177.792 175.800 -0.006 0.000 1.126 98 F CA 0.127 58.144 58.000 0.027 0.000 1.373 98 F CB -0.717 38.293 39.000 0.016 0.000 1.042 98 F HN 0.297 nan 8.300 nan 0.000 0.535 99 K N -0.365 120.089 120.400 0.089 0.000 2.211 99 K HA -0.209 4.116 4.320 0.008 0.000 0.204 99 K C 0.778 177.398 176.600 0.033 0.000 1.047 99 K CA 2.006 58.320 56.287 0.044 0.000 0.935 99 K CB -0.167 32.331 32.500 -0.003 0.000 0.728 99 K HN 0.159 nan 8.250 nan 0.000 0.452 100 D N 0.347 120.773 120.400 0.043 0.000 2.462 100 D HA 0.211 4.856 4.640 0.008 0.000 0.221 100 D C -0.128 176.192 176.300 0.034 0.000 1.173 100 D CA 0.598 54.613 54.000 0.026 0.000 0.831 100 D CB 0.813 41.625 40.800 0.019 0.000 1.001 100 D HN 0.484 nan 8.370 nan 0.000 0.499 101 G N -1.911 106.926 108.800 0.062 0.000 2.440 101 G HA2 0.245 4.210 3.960 0.008 0.000 0.684 101 G HA3 0.245 4.210 3.960 0.008 0.000 0.684 101 G C 0.485 175.467 174.900 0.138 0.000 1.309 101 G CA -0.361 44.757 45.100 0.029 0.000 0.931 101 G HN 0.263 nan 8.290 nan 0.000 0.612 102 G N -1.076 107.718 108.800 -0.010 0.000 2.687 102 G HA2 0.430 4.395 3.960 0.008 0.000 0.222 102 G HA3 0.430 4.395 3.960 0.008 0.000 0.222 102 G C 1.344 176.329 174.900 0.141 0.000 1.445 102 G CA 1.055 46.166 45.100 0.018 0.000 0.836 102 G HN 0.528 nan 8.290 nan 0.000 0.598 103 F N 2.146 122.055 119.950 -0.069 0.000 2.365 103 F HA 0.108 4.637 4.527 0.003 0.000 0.300 103 F C 2.509 178.286 175.800 -0.039 0.000 1.090 103 F CA 1.244 59.194 58.000 -0.083 0.000 1.408 103 F CB -0.645 38.253 39.000 -0.169 0.000 1.060 103 F HN 0.277 nan 8.300 nan 0.000 0.534 104 T N -2.805 111.833 114.554 0.141 0.000 3.252 104 T HA 0.658 5.013 4.350 0.008 0.000 0.286 104 T C 0.453 175.189 174.700 0.060 0.000 1.013 104 T CA -0.154 61.996 62.100 0.084 0.000 0.914 104 T CB -0.551 68.346 68.868 0.048 0.000 1.131 104 T HN 0.108 nan 8.240 nan 0.000 0.529 105 A N 1.718 124.587 122.820 0.081 0.000 2.531 105 A HA 0.325 4.650 4.320 0.008 0.000 0.236 105 A C 1.379 178.996 177.584 0.055 0.000 1.062 105 A CA -0.322 51.759 52.037 0.073 0.000 0.760 105 A CB 0.035 19.101 19.000 0.110 0.000 0.995 105 A HN 0.387 nan 8.150 nan 0.000 0.501 106 N N 0.748 119.470 118.700 0.037 0.000 2.309 106 N HA -0.067 4.678 4.740 0.008 0.000 0.182 106 N C -0.242 175.285 175.510 0.029 0.000 1.018 106 N CA 0.976 54.043 53.050 0.028 0.000 0.876 106 N CB -0.044 38.454 38.487 0.017 0.000 0.972 106 N HN 0.651 nan 8.380 nan 0.000 0.434 107 D N 0.420 120.838 120.400 0.031 0.000 2.317 107 D HA 0.026 4.671 4.640 0.008 0.000 0.252 107 D C 1.168 177.493 176.300 0.042 0.000 1.174 107 D CA -0.062 53.954 54.000 0.027 0.000 0.866 107 D CB 1.438 42.248 40.800 0.016 0.000 1.127 107 D HN 0.111 nan 8.370 nan 0.000 0.467 108 R N 2.388 122.909 120.500 0.035 0.000 2.081 108 R HA -0.172 4.173 4.340 0.008 0.000 0.235 108 R C 1.201 177.532 176.300 0.052 0.000 1.131 108 R CA 1.639 57.763 56.100 0.041 0.000 0.960 108 R CB 0.152 30.469 30.300 0.028 0.000 0.856 108 R HN 0.427 nan 8.270 nan 0.000 0.436 109 D N -0.418 120.008 120.400 0.042 0.000 2.264 109 D HA -0.113 4.532 4.640 0.008 0.000 0.208 109 D C 1.765 178.120 176.300 0.092 0.000 0.966 109 D CA 0.774 54.805 54.000 0.052 0.000 0.864 109 D CB -0.294 40.518 40.800 0.021 0.000 0.933 109 D HN 0.177 nan 8.370 nan 0.000 0.499 110 V N 0.580 120.548 119.914 0.090 0.000 2.488 110 V HA -0.110 4.015 4.120 0.008 0.000 0.246 110 V C 2.652 178.892 176.094 0.244 0.000 1.046 110 V CA 1.315 63.705 62.300 0.150 0.000 1.053 110 V CB -0.452 31.431 31.823 0.100 0.000 0.679 110 V HN 0.147 nan 8.190 nan 0.000 0.458 111 R N 0.023 120.628 120.500 0.176 0.000 2.096 111 R HA -0.117 4.228 4.340 0.008 0.000 0.235 111 R C 2.512 178.905 176.300 0.156 0.000 1.127 111 R CA 1.360 57.568 56.100 0.179 0.000 0.968 111 R CB -0.347 30.022 30.300 0.115 0.000 0.861 111 R HN 0.477 nan 8.270 nan 0.000 0.440 112 R N -0.403 120.171 120.500 0.123 0.000 2.075 112 R HA -0.160 4.185 4.340 0.008 0.000 0.232 112 R C 2.191 178.565 176.300 0.123 0.000 1.126 112 R CA 1.485 57.639 56.100 0.089 0.000 0.963 112 R CB -0.443 29.901 30.300 0.073 0.000 0.858 112 R HN 0.248 nan 8.270 nan 0.000 0.435 113 Y N 1.346 121.690 120.300 0.073 0.000 2.224 113 Y HA -0.194 4.361 4.550 0.009 0.000 0.289 113 Y C 2.194 178.198 175.900 0.172 0.000 1.146 113 Y CA 1.151 59.305 58.100 0.090 0.000 1.182 113 Y CB -0.318 38.180 38.460 0.063 0.000 0.983 113 Y HN 0.052 nan 8.280 nan 0.000 0.524 114 A N 0.251 123.194 122.820 0.206 0.000 1.902 114 A HA -0.152 4.173 4.320 0.008 0.000 0.217 114 A C 2.321 179.967 177.584 0.104 0.000 1.181 114 A CA 1.799 53.946 52.037 0.183 0.000 0.623 114 A CB -1.092 18.090 19.000 0.304 0.000 0.818 114 A HN 0.552 nan 8.150 nan 0.000 0.443 115 L N -1.143 120.134 121.223 0.089 0.000 2.056 115 L HA -0.150 4.195 4.340 0.008 0.000 0.207 115 L C 2.879 179.690 176.870 -0.099 0.000 1.078 115 L CA 0.908 55.734 54.840 -0.023 0.000 0.749 115 L CB -0.377 41.616 42.059 -0.110 0.000 0.901 115 L HN 0.280 nan 8.230 nan 0.000 0.433 116 R N 0.163 120.591 120.500 -0.121 0.000 2.075 116 R HA -0.168 4.178 4.340 0.008 0.000 0.232 116 R C 2.151 178.341 176.300 -0.183 0.000 1.126 116 R CA 1.149 57.157 56.100 -0.154 0.000 0.963 116 R CB -0.476 29.754 30.300 -0.116 0.000 0.858 116 R HN 0.331 nan 8.270 nan 0.000 0.435 117 K N 0.137 120.377 120.400 -0.266 0.000 2.032 117 K HA -0.118 4.207 4.320 0.008 0.000 0.209 117 K C 1.863 178.415 176.600 -0.080 0.000 1.048 117 K CA 1.922 58.080 56.287 -0.215 0.000 0.927 117 K CB 0.001 32.325 32.500 -0.293 0.000 0.712 117 K HN 0.077 nan 8.250 nan 0.000 0.441 118 T N 1.485 116.015 114.554 -0.040 0.000 2.674 118 T HA -0.126 4.229 4.350 0.008 0.000 0.265 118 T C 1.844 176.503 174.700 -0.069 0.000 1.039 118 T CA 1.585 63.703 62.100 0.030 0.000 1.150 118 T CB -0.191 68.751 68.868 0.122 0.000 0.864 118 T HN 0.185 nan 8.240 nan 0.000 0.427 119 I N 0.742 121.221 120.570 -0.151 0.000 2.208 119 I HA -0.204 3.971 4.170 0.008 0.000 0.245 119 I C 2.791 178.830 176.117 -0.131 0.000 1.097 119 I CA 1.279 62.426 61.300 -0.256 0.000 1.363 119 I CB -0.335 37.360 38.000 -0.508 0.000 1.051 119 I HN 0.128 nan 8.210 nan 0.000 0.413 120 R N 1.094 121.544 120.500 -0.083 0.000 2.105 120 R HA -0.228 4.117 4.340 0.008 0.000 0.239 120 R C 1.989 178.319 176.300 0.050 0.000 1.135 120 R CA 2.039 58.134 56.100 -0.009 0.000 0.967 120 R CB -0.219 30.069 30.300 -0.020 0.000 0.861 120 R HN 0.271 nan 8.270 nan 0.000 0.442 121 N N -0.281 118.458 118.700 0.064 0.000 2.376 121 N HA 0.042 4.787 4.740 0.008 0.000 0.177 121 N C 1.434 177.024 175.510 0.133 0.000 1.024 121 N CA 0.641 53.794 53.050 0.170 0.000 0.893 121 N CB 0.109 38.756 38.487 0.267 0.000 0.980 121 N HN 0.222 nan 8.380 nan 0.000 0.439 122 I N 0.467 120.975 120.570 -0.104 0.000 2.226 122 I HA -0.257 3.918 4.170 0.008 0.000 0.245 122 I C 1.326 177.400 176.117 -0.072 0.000 1.100 122 I CA 1.078 62.231 61.300 -0.245 0.000 1.374 122 I CB -0.202 37.663 38.000 -0.225 0.000 1.057 122 I HN 0.143 nan 8.210 nan 0.000 0.413 123 D N 0.587 121.018 120.400 0.051 0.000 2.117 123 D HA -0.174 4.471 4.640 0.008 0.000 0.197 123 D C 2.020 178.337 176.300 0.028 0.000 0.987 123 D CA 1.116 55.149 54.000 0.055 0.000 0.829 123 D CB -0.343 40.565 40.800 0.181 0.000 0.961 123 D HN 0.176 nan 8.370 nan 0.000 0.460 124 L N 1.045 122.332 121.223 0.107 0.000 2.046 124 L HA -0.068 4.277 4.340 0.008 0.000 0.208 124 L C 2.132 179.129 176.870 0.211 0.000 1.077 124 L CA 1.755 56.694 54.840 0.164 0.000 0.747 124 L CB -0.847 41.351 42.059 0.232 0.000 0.896 124 L HN -0.027 nan 8.230 nan 0.000 0.432 125 A N -1.175 121.789 122.820 0.240 0.000 1.902 125 A HA -0.160 4.165 4.320 0.008 0.000 0.217 125 A C 2.295 179.929 177.584 0.084 0.000 1.181 125 A CA 2.029 54.211 52.037 0.242 0.000 0.623 125 A CB -1.140 18.006 19.000 0.244 0.000 0.818 125 A HN 0.307 nan 8.150 nan 0.000 0.443 126 V N 1.252 121.119 119.914 -0.078 0.000 2.343 126 V HA -0.295 3.830 4.120 0.008 0.000 0.247 126 V C 2.566 178.605 176.094 -0.091 0.000 1.051 126 V CA 2.371 64.548 62.300 -0.206 0.000 1.036 126 V CB -0.940 30.496 31.823 -0.645 0.000 0.654 126 V HN 0.912 nan 8.190 nan 0.000 0.451 127 E N -0.223 119.956 120.200 -0.034 0.000 2.274 127 E HA -0.173 4.182 4.350 0.008 0.000 0.194 127 E C 1.878 178.503 176.600 0.042 0.000 0.996 127 E CA 0.804 57.211 56.400 0.012 0.000 0.840 127 E CB -0.257 29.464 29.700 0.036 0.000 0.772 127 E HN 0.402 nan 8.360 nan 0.000 0.491 128 L N 0.289 121.565 121.223 0.087 0.000 2.478 128 L HA 0.189 4.534 4.340 0.008 0.000 0.223 128 L C 1.649 178.566 176.870 0.078 0.000 1.140 128 L CA 1.583 56.489 54.840 0.110 0.000 0.842 128 L CB -0.115 42.080 42.059 0.227 0.000 0.953 128 L HN 0.499 nan 8.230 nan 0.000 0.452 129 G N -1.930 106.899 108.800 0.049 0.000 2.184 129 G HA2 -0.157 3.808 3.960 0.008 0.000 0.206 129 G HA3 -0.157 3.808 3.960 0.008 0.000 0.206 129 G C 0.542 175.455 174.900 0.022 0.000 0.995 129 G CA -0.079 45.035 45.100 0.023 0.000 0.651 129 G HN 0.606 nan 8.290 nan 0.000 0.511 130 A N 0.301 123.145 122.820 0.040 0.000 2.488 130 A HA 0.622 4.947 4.320 0.008 0.000 0.249 130 A C 1.277 178.847 177.584 -0.022 0.000 1.083 130 A CA 0.690 52.740 52.037 0.021 0.000 0.768 130 A CB 0.427 19.448 19.000 0.035 0.000 1.017 130 A HN 0.137 nan 8.150 nan 0.000 0.496 131 K N 1.090 121.470 120.400 -0.033 0.000 2.354 131 K HA 0.128 4.453 4.320 0.008 0.000 0.194 131 K C -0.136 176.414 176.600 -0.083 0.000 1.038 131 K CA 0.708 56.956 56.287 -0.065 0.000 1.052 131 K CB 0.523 32.984 32.500 -0.066 0.000 0.861 131 K HN 0.674 nan 8.250 nan 0.000 0.535 132 T N 0.287 114.803 114.554 -0.063 0.000 2.861 132 T HA 0.348 4.703 4.350 0.008 0.000 0.287 132 T C -1.568 173.092 174.700 -0.067 0.000 1.003 132 T CA -0.508 61.558 62.100 -0.057 0.000 0.977 132 T CB 1.547 70.391 68.868 -0.041 0.000 0.996 132 T HN -0.035 nan 8.240 nan 0.000 0.448 133 Y N 2.532 122.760 120.300 -0.121 0.000 2.326 133 Y HA 0.589 5.142 4.550 0.006 0.000 0.331 133 Y C -0.648 175.320 175.900 0.113 0.000 0.962 133 Y CA -0.738 57.330 58.100 -0.053 0.000 1.167 133 Y CB 0.934 39.356 38.460 -0.063 0.000 1.148 133 Y HN 0.431 nan 8.280 nan 0.000 0.463 134 V N 5.249 124.994 119.914 -0.282 0.000 2.567 134 V HA 0.724 4.850 4.120 0.008 0.000 0.289 134 V C -0.210 175.948 176.094 0.107 0.000 1.049 134 V CA -0.402 61.876 62.300 -0.036 0.000 0.969 134 V CB 1.345 33.074 31.823 -0.157 0.000 0.995 134 V HN 0.865 nan 8.190 nan 0.000 0.471 135 A N 4.750 127.761 122.820 0.318 0.000 2.311 135 A HA 0.595 4.920 4.320 0.008 0.000 0.306 135 A C -1.405 176.372 177.584 0.323 0.000 1.189 135 A CA -0.469 51.786 52.037 0.363 0.000 0.791 135 A CB 0.518 19.908 19.000 0.651 0.000 1.172 135 A HN 0.922 nan 8.150 nan 0.000 0.481 136 W N 3.506 124.840 121.300 0.057 0.000 2.296 136 W HA 0.562 5.223 4.660 0.002 0.000 0.316 136 W C 0.347 176.841 176.519 -0.043 0.000 1.022 136 W CA -1.045 56.308 57.345 0.014 0.000 1.324 136 W CB 1.255 30.698 29.460 -0.029 0.000 1.227 136 W HN 0.764 nan 8.180 nan 0.000 0.409 137 G N 3.819 112.328 108.800 -0.485 0.000 3.343 137 G HA2 0.295 4.260 3.960 0.008 0.000 0.264 137 G HA3 0.295 4.260 3.960 0.008 0.000 0.264 137 G C 0.928 175.263 174.900 -0.941 0.000 0.884 137 G CA 0.030 44.769 45.100 -0.602 0.000 1.916 137 G HN 0.856 nan 8.290 nan 0.000 0.618 138 G N 1.209 108.986 108.800 -1.704 0.000 2.448 138 G HA2 -0.149 3.817 3.960 0.008 0.000 0.219 138 G HA3 -0.149 3.817 3.960 0.008 0.000 0.219 138 G C 1.661 176.122 174.900 -0.731 0.000 1.127 138 G CA 0.104 44.097 45.100 -1.844 0.000 0.766 138 G HN 0.426 nan 8.290 nan 0.000 0.552 139 R N 0.554 120.754 120.500 -0.500 0.000 2.359 139 R HA 0.133 4.478 4.340 0.008 0.000 0.231 139 R C -0.274 175.913 176.300 -0.189 0.000 0.913 139 R CA 0.029 55.987 56.100 -0.237 0.000 1.075 139 R CB 0.361 30.596 30.300 -0.109 0.000 1.087 139 R HN 0.314 nan 8.270 nan 0.000 0.515 140 E N 1.188 121.243 120.200 -0.242 0.000 2.105 140 E HA 0.472 4.827 4.350 0.008 0.000 0.285 140 E C 0.615 177.137 176.600 -0.130 0.000 1.055 140 E CA -0.171 56.134 56.400 -0.159 0.000 0.843 140 E CB 1.333 30.934 29.700 -0.164 0.000 1.067 140 E HN 0.315 nan 8.360 nan 0.000 0.398 141 G N 1.056 109.805 108.800 -0.085 0.000 2.441 141 G HA2 0.520 4.485 3.960 0.008 0.000 0.222 141 G HA3 0.520 4.485 3.960 0.008 0.000 0.222 141 G C -1.539 173.333 174.900 -0.047 0.000 1.254 141 G CA -0.017 45.041 45.100 -0.070 0.000 0.959 141 G HN 0.715 nan 8.290 nan 0.000 0.474 142 A N -1.756 121.039 122.820 -0.041 0.000 2.566 142 A HA 0.786 5.111 4.320 0.008 0.000 0.290 142 A C -0.355 177.215 177.584 -0.023 0.000 1.071 142 A CA 0.393 52.413 52.037 -0.027 0.000 0.658 142 A CB 1.174 20.163 19.000 -0.020 0.000 1.285 142 A HN 0.638 nan 8.150 nan 0.000 0.427 143 E N -0.065 120.125 120.200 -0.016 0.000 2.465 143 E HA 0.224 4.580 4.350 0.008 0.000 0.209 143 E C 0.288 176.884 176.600 -0.008 0.000 0.951 143 E CA 1.045 57.438 56.400 -0.011 0.000 0.997 143 E CB 0.804 30.498 29.700 -0.009 0.000 1.025 143 E HN 0.742 nan 8.360 nan 0.000 0.500 144 S N -1.949 113.746 115.700 -0.008 0.000 2.595 144 S HA 0.620 5.095 4.470 0.008 0.000 0.281 144 S C 1.095 175.693 174.600 -0.004 0.000 1.117 144 S CA -0.547 57.651 58.200 -0.005 0.000 0.873 144 S CB 1.476 64.674 63.200 -0.004 0.000 1.108 144 S HN 0.026 nan 8.310 nan 0.000 0.477 145 G N 0.460 109.259 108.800 -0.002 0.000 2.403 145 G HA2 0.168 4.133 3.960 0.008 0.000 0.216 145 G HA3 0.168 4.133 3.960 0.008 0.000 0.216 145 G C 1.167 176.067 174.900 0.001 0.000 1.154 145 G CA 0.599 45.699 45.100 -0.001 0.000 0.784 145 G HN 1.151 nan 8.290 nan 0.000 0.538 146 A N 0.490 123.311 122.820 0.001 0.000 2.251 146 A HA 0.632 4.958 4.320 0.008 0.000 0.209 146 A C 2.440 180.025 177.584 0.001 0.000 1.187 146 A CA 1.230 53.269 52.037 0.002 0.000 0.823 146 A CB -0.195 18.806 19.000 0.002 0.000 0.846 146 A HN 0.552 nan 8.150 nan 0.000 0.486 147 A N -0.986 121.834 122.820 -0.001 0.000 2.067 147 A HA 0.147 4.472 4.320 0.008 0.000 0.219 147 A C 1.028 178.612 177.584 0.000 0.000 1.158 147 A CA 1.358 53.394 52.037 -0.001 0.000 0.661 147 A CB -0.075 18.922 19.000 -0.004 0.000 0.801 147 A HN 0.242 nan 8.150 nan 0.000 0.452 148 K N 0.541 120.941 120.400 0.000 0.000 2.581 148 K HA 0.239 4.564 4.320 0.008 0.000 0.249 148 K C -1.943 174.660 176.600 0.005 0.000 0.966 148 K CA -0.552 55.736 56.287 0.002 0.000 0.811 148 K CB 1.155 33.653 32.500 -0.005 0.000 1.223 148 K HN 0.075 nan 8.250 nan 0.000 0.438 149 D N 4.326 124.732 120.400 0.009 0.000 2.325 149 D HA 0.073 4.718 4.640 0.008 0.000 0.251 149 D C 0.522 176.832 176.300 0.016 0.000 1.196 149 D CA -0.004 54.003 54.000 0.013 0.000 0.866 149 D CB 1.317 42.126 40.800 0.015 0.000 1.101 149 D HN 0.328 nan 8.370 nan 0.000 0.476 150 V N 5.555 125.478 119.914 0.016 0.000 2.591 150 V HA -0.126 3.999 4.120 0.008 0.000 0.249 150 V C 2.555 178.668 176.094 0.032 0.000 1.053 150 V CA 1.115 63.426 62.300 0.018 0.000 1.068 150 V CB -0.324 31.508 31.823 0.014 0.000 0.689 150 V HN 0.537 nan 8.190 nan 0.000 0.462 151 R N -0.251 120.269 120.500 0.034 0.000 2.081 151 R HA -0.115 4.230 4.340 0.008 0.000 0.235 151 R C 2.219 178.545 176.300 0.044 0.000 1.131 151 R CA 1.436 57.561 56.100 0.042 0.000 0.960 151 R CB -0.459 29.862 30.300 0.034 0.000 0.856 151 R HN 0.399 nan 8.270 nan 0.000 0.436 152 V N 0.724 120.660 119.914 0.035 0.000 2.453 152 V HA -0.162 3.963 4.120 0.008 0.000 0.247 152 V C 2.350 178.470 176.094 0.044 0.000 1.048 152 V CA 1.773 64.095 62.300 0.036 0.000 1.049 152 V CB -0.507 31.332 31.823 0.027 0.000 0.672 152 V HN 0.380 nan 8.190 nan 0.000 0.457 153 A N -0.246 122.598 122.820 0.040 0.000 1.969 153 A HA -0.091 4.234 4.320 0.008 0.000 0.218 153 A C 2.191 179.814 177.584 0.066 0.000 1.169 153 A CA 1.417 53.480 52.037 0.044 0.000 0.635 153 A CB -0.440 18.574 19.000 0.023 0.000 0.810 153 A HN 0.500 nan 8.150 nan 0.000 0.445 154 L N -0.596 120.675 121.223 0.080 0.000 2.141 154 L HA -0.153 4.192 4.340 0.008 0.000 0.209 154 L C 1.903 178.886 176.870 0.189 0.000 1.094 154 L CA 1.059 55.987 54.840 0.147 0.000 0.763 154 L CB -0.541 41.613 42.059 0.157 0.000 0.908 154 L HN 0.295 nan 8.230 nan 0.000 0.437 155 D N -0.027 120.441 120.400 0.114 0.000 2.117 155 D HA -0.145 4.500 4.640 0.008 0.000 0.197 155 D C 2.327 178.676 176.300 0.082 0.000 0.987 155 D CA 0.962 55.013 54.000 0.085 0.000 0.829 155 D CB -0.074 40.756 40.800 0.051 0.000 0.961 155 D HN 0.124 nan 8.370 nan 0.000 0.460 156 R N -0.092 120.454 120.500 0.076 0.000 2.148 156 R HA -0.013 4.332 4.340 0.008 0.000 0.227 156 R C 2.137 178.485 176.300 0.080 0.000 1.103 156 R CA 0.378 56.514 56.100 0.059 0.000 0.983 156 R CB -0.552 29.782 30.300 0.057 0.000 0.874 156 R HN 0.275 nan 8.270 nan 0.000 0.451 157 M N 1.051 120.746 119.600 0.158 0.000 2.193 157 M HA -0.074 4.411 4.480 0.008 0.000 0.265 157 M C 2.172 178.729 176.300 0.429 0.000 1.071 157 M CA 1.647 57.103 55.300 0.259 0.000 1.140 157 M CB -0.085 32.635 32.600 0.200 0.000 1.369 157 M HN -0.083 nan 8.290 nan 0.000 0.423 158 K N -0.163 120.487 120.400 0.416 0.000 2.057 158 K HA -0.246 4.079 4.320 0.008 0.000 0.207 158 K C 2.041 178.683 176.600 0.070 0.000 1.049 158 K CA 1.934 58.349 56.287 0.213 0.000 0.931 158 K CB -0.371 32.147 32.500 0.031 0.000 0.714 158 K HN 0.552 nan 8.250 nan 0.000 0.440 159 E N -0.127 120.093 120.200 0.033 0.000 2.085 159 E HA -0.209 4.146 4.350 0.008 0.000 0.194 159 E C 1.761 178.288 176.600 -0.121 0.000 0.994 159 E CA 1.120 57.499 56.400 -0.035 0.000 0.801 159 E CB -0.125 29.558 29.700 -0.029 0.000 0.743 159 E HN 0.468 nan 8.360 nan 0.000 0.453 160 A N 0.173 122.849 122.820 -0.239 0.000 1.898 160 A HA -0.118 4.207 4.320 0.008 0.000 0.216 160 A C 1.850 179.065 177.584 -0.615 0.000 1.181 160 A CA 1.016 52.696 52.037 -0.596 0.000 0.620 160 A CB -0.736 17.553 19.000 -1.185 0.000 0.819 160 A HN 0.315 nan 8.150 nan 0.000 0.442 161 F N 0.631 120.387 119.950 -0.324 0.000 2.234 161 F HA -0.102 4.442 4.527 0.029 0.000 0.299 161 F C 1.995 177.702 175.800 -0.154 0.000 1.087 161 F CA 1.440 59.288 58.000 -0.252 0.000 1.340 161 F CB -0.250 38.625 39.000 -0.209 0.000 1.031 161 F HN 0.198 nan 8.300 nan 0.000 0.500 162 D N 0.127 120.542 120.400 0.026 0.000 2.144 162 D HA -0.128 4.517 4.640 0.008 0.000 0.199 162 D C 2.444 178.768 176.300 0.040 0.000 0.984 162 D CA 1.065 55.090 54.000 0.042 0.000 0.834 162 D CB -0.424 40.371 40.800 -0.008 0.000 0.955 162 D HN 0.232 nan 8.370 nan 0.000 0.465 163 L N 0.169 121.370 121.223 -0.035 0.000 2.093 163 L HA -0.098 4.247 4.340 0.008 0.000 0.208 163 L C 2.465 179.343 176.870 0.013 0.000 1.085 163 L CA 0.526 55.348 54.840 -0.029 0.000 0.755 163 L CB -0.216 41.784 42.059 -0.098 0.000 0.904 163 L HN 0.040 nan 8.230 nan 0.000 0.435 164 L N -0.764 120.429 121.223 -0.049 0.000 2.156 164 L HA -0.082 4.263 4.340 0.008 0.000 0.208 164 L C 2.621 179.634 176.870 0.239 0.000 1.095 164 L CA 1.145 56.003 54.840 0.030 0.000 0.770 164 L CB -1.002 40.904 42.059 -0.255 0.000 0.914 164 L HN 0.305 nan 8.230 nan 0.000 0.439 165 G N -0.814 108.126 108.800 0.234 0.000 2.408 165 G HA2 -0.200 3.765 3.960 0.008 0.000 0.217 165 G HA3 -0.200 3.765 3.960 0.008 0.000 0.217 165 G C 1.483 176.510 174.900 0.213 0.000 1.150 165 G CA 0.181 45.473 45.100 0.320 0.000 0.776 165 G HN 0.234 nan 8.290 nan 0.000 0.542 166 E N -0.204 120.094 120.200 0.164 0.000 2.031 166 E HA -0.163 4.192 4.350 0.008 0.000 0.193 166 E C 2.068 178.728 176.600 0.100 0.000 0.994 166 E CA 1.024 57.489 56.400 0.109 0.000 0.800 166 E CB -0.332 29.424 29.700 0.092 0.000 0.752 166 E HN 0.525 nan 8.360 nan 0.000 0.447 167 Y N 1.513 121.836 120.300 0.039 0.000 2.145 167 Y HA -0.231 4.323 4.550 0.007 0.000 0.286 167 Y C 2.318 178.220 175.900 0.002 0.000 1.145 167 Y CA 1.888 59.998 58.100 0.016 0.000 1.148 167 Y CB -0.349 38.134 38.460 0.038 0.000 0.981 167 Y HN -0.048 nan 8.280 nan 0.000 0.507 168 V N -3.440 116.509 119.914 0.058 0.000 2.548 168 V HA -0.153 3.972 4.120 0.008 0.000 0.249 168 V C 1.990 177.991 176.094 -0.154 0.000 1.055 168 V CA 2.191 64.469 62.300 -0.037 0.000 1.065 168 V CB -1.389 30.567 31.823 0.221 0.000 0.681 168 V HN 0.409 nan 8.190 nan 0.000 0.462 169 T N 1.869 116.382 114.554 -0.068 0.000 2.708 169 T HA -0.162 4.193 4.350 0.008 0.000 0.266 169 T C 2.172 176.779 174.700 -0.155 0.000 1.037 169 T CA 2.426 64.481 62.100 -0.074 0.000 1.146 169 T CB -0.471 68.394 68.868 -0.005 0.000 0.865 169 T HN 0.876 nan 8.240 nan 0.000 0.435 170 S N 1.081 116.665 115.700 -0.194 0.000 2.423 170 S HA -0.087 4.388 4.470 0.008 0.000 0.231 170 S C 1.911 176.314 174.600 -0.329 0.000 1.014 170 S CA 0.636 58.709 58.200 -0.212 0.000 0.965 170 S CB -0.298 62.802 63.200 -0.167 0.000 0.785 170 S HN 0.302 nan 8.310 nan 0.000 0.495 171 Q N 0.694 120.158 119.800 -0.561 0.000 2.432 171 Q HA 0.227 4.572 4.340 0.008 0.000 0.205 171 Q C 1.520 177.174 176.000 -0.576 0.000 0.945 171 Q CA 0.733 56.081 55.803 -0.759 0.000 0.924 171 Q CB -0.426 27.368 28.738 -1.574 0.000 1.016 171 Q HN 0.827 nan 8.270 nan 0.000 0.503 172 G N 1.020 109.601 108.800 -0.367 0.000 2.176 172 G HA2 -0.271 3.694 3.960 0.008 0.000 0.252 172 G HA3 -0.271 3.694 3.960 0.008 0.000 0.252 172 G C -0.520 174.336 174.900 -0.073 0.000 1.024 172 G CA -0.008 44.983 45.100 -0.180 0.000 0.755 172 G HN 0.176 nan 8.290 nan 0.000 0.507 173 Y N -0.098 120.140 120.300 -0.103 0.000 2.309 173 Y HA 0.407 4.961 4.550 0.007 0.000 0.327 173 Y C 1.194 177.039 175.900 -0.091 0.000 1.172 173 Y CA -1.193 56.852 58.100 -0.091 0.000 1.280 173 Y CB 1.028 39.428 38.460 -0.099 0.000 1.234 173 Y HN 0.148 nan 8.280 nan 0.000 0.512 174 D N 0.843 121.296 120.400 0.087 0.000 2.352 174 D HA 0.006 4.651 4.640 0.008 0.000 0.236 174 D C -0.233 176.026 176.300 -0.069 0.000 1.148 174 D CA 0.025 54.019 54.000 -0.009 0.000 0.844 174 D CB -0.175 40.613 40.800 -0.020 0.000 0.933 174 D HN 0.536 nan 8.370 nan 0.000 0.507 175 T N -1.480 113.017 114.554 -0.094 0.000 2.909 175 T HA 0.480 4.835 4.350 0.008 0.000 0.289 175 T C 0.456 174.972 174.700 -0.307 0.000 1.005 175 T CA -0.801 61.179 62.100 -0.201 0.000 1.084 175 T CB 1.817 70.530 68.868 -0.258 0.000 0.975 175 T HN -0.034 nan 8.240 nan 0.000 0.509 176 R N 0.788 121.106 120.500 -0.305 0.000 2.711 176 R HA 0.542 4.887 4.340 0.008 0.000 0.284 176 R C -0.995 175.169 176.300 -0.227 0.000 0.968 176 R CA -0.742 55.205 56.100 -0.256 0.000 0.924 176 R CB 1.421 31.605 30.300 -0.193 0.000 1.162 176 R HN 0.530 nan 8.270 nan 0.000 0.465 177 F N 0.578 120.642 119.950 0.189 0.000 2.379 177 F HA 0.528 5.059 4.527 0.006 0.000 0.332 177 F C 0.495 176.505 175.800 0.351 0.000 1.096 177 F CA -0.552 57.629 58.000 0.302 0.000 1.105 177 F CB 1.626 40.843 39.000 0.362 0.000 1.189 177 F HN 0.459 nan 8.300 nan 0.000 0.515 178 A N 4.055 127.164 122.820 0.482 0.000 2.357 178 A HA 0.689 5.014 4.320 0.008 0.000 0.295 178 A C -0.752 176.996 177.584 0.273 0.000 1.121 178 A CA -0.583 51.636 52.037 0.304 0.000 0.742 178 A CB 0.409 19.570 19.000 0.269 0.000 1.181 178 A HN 0.725 nan 8.150 nan 0.000 0.454 179 I N 1.646 122.331 120.570 0.191 0.000 2.441 179 I HA 0.171 4.346 4.170 0.008 0.000 0.287 179 I C 0.638 176.867 176.117 0.186 0.000 1.049 179 I CA 0.137 61.542 61.300 0.176 0.000 1.381 179 I CB 1.241 39.263 38.000 0.037 0.000 1.409 179 I HN 0.733 nan 8.210 nan 0.000 0.523 180 E N 8.578 128.927 120.200 0.249 0.000 2.063 180 E HA 0.342 4.697 4.350 0.008 0.000 0.265 180 E C -2.398 174.411 176.600 0.347 0.000 0.919 180 E CA -2.066 54.509 56.400 0.292 0.000 0.756 180 E CB 1.099 30.993 29.700 0.325 0.000 1.120 180 E HN 0.247 nan 8.360 nan 0.000 0.414 181 P HA 0.189 nan 4.420 nan 0.000 0.274 181 P C -1.235 176.234 177.300 0.282 0.000 1.231 181 P CA -0.318 62.920 63.100 0.229 0.000 0.790 181 P CB 0.846 32.647 31.700 0.169 0.000 0.951 182 K N 2.438 122.909 120.400 0.117 0.000 2.557 182 K HA 0.286 4.611 4.320 0.008 0.000 0.257 182 K C -2.375 174.183 176.600 -0.070 0.000 0.933 182 K CA -1.706 54.516 56.287 -0.109 0.000 0.820 182 K CB 2.260 34.644 32.500 -0.193 0.000 1.330 182 K HN 0.095 nan 8.250 nan 0.000 0.432 183 P HA -0.092 nan 4.420 nan 0.000 0.220 183 P C -0.676 176.584 177.300 -0.068 0.000 1.152 183 P CA 0.919 63.976 63.100 -0.071 0.000 0.812 183 P CB 0.083 31.756 31.700 -0.046 0.000 0.792 184 N N -1.466 117.199 118.700 -0.058 0.000 3.116 184 N HA 0.078 4.823 4.740 0.008 0.000 0.244 184 N C -1.352 174.149 175.510 -0.014 0.000 1.485 184 N CA -0.548 52.480 53.050 -0.035 0.000 0.884 184 N CB 1.288 39.763 38.487 -0.020 0.000 1.415 184 N HN -0.124 nan 8.380 nan 0.000 0.524 185 E N 0.024 120.229 120.200 0.008 0.000 7.199 185 E HA -0.093 4.262 4.350 0.008 0.000 0.263 185 E C -2.179 174.474 176.600 0.088 0.000 1.009 185 E CA -0.077 56.347 56.400 0.040 0.000 1.473 185 E CB 0.141 29.872 29.700 0.052 0.000 0.927 185 E HN 0.590 nan 8.360 nan 0.000 0.276 186 P HA 0.040 nan 4.420 nan 0.000 0.251 186 P C 0.091 177.389 177.300 -0.002 0.000 1.223 186 P CA 0.266 63.386 63.100 0.033 0.000 0.796 186 P CB 0.340 32.069 31.700 0.047 0.000 1.068 187 R N -0.094 120.387 120.500 -0.031 0.000 2.528 187 R HA 0.375 4.720 4.340 0.008 0.000 0.271 187 R C 1.911 178.196 176.300 -0.026 0.000 1.056 187 R CA -0.042 56.035 56.100 -0.038 0.000 1.117 187 R CB -0.772 29.489 30.300 -0.066 0.000 1.085 187 R HN -0.032 nan 8.270 nan 0.000 0.530 188 G N 0.609 109.397 108.800 -0.021 0.000 2.446 188 G HA2 -0.170 3.795 3.960 0.008 0.000 0.217 188 G HA3 -0.170 3.795 3.960 0.008 0.000 0.217 188 G C -0.045 174.841 174.900 -0.022 0.000 1.168 188 G CA 0.893 45.984 45.100 -0.014 0.000 0.771 188 G HN 0.498 nan 8.290 nan 0.000 0.551 189 D N -0.620 119.758 120.400 -0.036 0.000 2.896 189 D HA 0.428 5.073 4.640 0.008 0.000 0.241 189 D C -0.709 175.550 176.300 -0.069 0.000 1.188 189 D CA -0.388 53.582 54.000 -0.049 0.000 0.879 189 D CB 2.391 43.163 40.800 -0.046 0.000 1.553 189 D HN 0.019 nan 8.370 nan 0.000 0.515 190 I N 2.039 122.557 120.570 -0.087 0.000 2.428 190 I HA 0.251 4.426 4.170 0.008 0.000 0.296 190 I C 0.553 176.596 176.117 -0.123 0.000 0.985 190 I CA -0.767 60.464 61.300 -0.114 0.000 1.260 190 I CB 1.393 39.318 38.000 -0.125 0.000 1.389 190 I HN 0.128 nan 8.210 nan 0.000 0.484 191 L N 6.260 127.406 121.223 -0.128 0.000 2.461 191 L HA 0.173 4.518 4.340 0.008 0.000 0.272 191 L C 0.315 177.096 176.870 -0.148 0.000 1.197 191 L CA -0.518 54.245 54.840 -0.128 0.000 0.836 191 L CB 0.163 42.151 42.059 -0.119 0.000 1.105 191 L HN 0.537 nan 8.230 nan 0.000 0.477 192 L N 2.321 123.457 121.223 -0.145 0.000 3.664 192 L HA -0.172 4.173 4.340 0.008 0.000 0.560 192 L C -1.543 175.265 176.870 -0.104 0.000 1.285 192 L CA -0.497 54.281 54.840 -0.103 0.000 0.864 192 L CB -1.140 40.827 42.059 -0.154 0.000 1.512 192 L HN 0.620 nan 8.230 nan 0.000 0.853 193 P HA -0.077 nan 4.420 nan 0.000 0.223 193 P C 0.773 178.027 177.300 -0.077 0.000 1.151 193 P CA 1.730 64.713 63.100 -0.196 0.000 0.787 193 P CB 0.226 31.750 31.700 -0.294 0.000 0.788 194 T N -5.411 109.143 114.554 0.001 0.000 2.865 194 T HA 0.348 4.703 4.350 0.008 0.000 0.294 194 T C 1.038 175.851 174.700 0.188 0.000 1.119 194 T CA -0.690 61.498 62.100 0.147 0.000 1.007 194 T CB 1.402 70.400 68.868 0.217 0.000 1.225 194 T HN -0.293 nan 8.240 nan 0.000 0.515 195 V N 1.533 121.547 119.914 0.166 0.000 2.278 195 V HA -0.098 4.027 4.120 0.008 0.000 0.251 195 V C 2.856 179.017 176.094 0.111 0.000 1.062 195 V CA 2.891 65.266 62.300 0.124 0.000 1.038 195 V CB -1.355 30.519 31.823 0.085 0.000 0.646 195 V HN 1.102 nan 8.190 nan 0.000 0.447 196 G N -1.531 107.338 108.800 0.115 0.000 2.418 196 G HA2 -0.274 3.691 3.960 0.008 0.000 0.217 196 G HA3 -0.274 3.691 3.960 0.008 0.000 0.217 196 G C 1.274 176.187 174.900 0.022 0.000 1.158 196 G CA 1.153 46.280 45.100 0.044 0.000 0.771 196 G HN 0.645 nan 8.290 nan 0.000 0.545 197 H N 0.643 119.739 119.070 0.043 0.000 2.389 197 H HA 0.231 4.820 4.556 0.054 0.000 0.299 197 H C 2.792 178.156 175.328 0.060 0.000 1.081 197 H CA 1.196 57.271 56.048 0.044 0.000 1.345 197 H CB -0.161 29.614 29.762 0.022 0.000 1.393 197 H HN 0.403 nan 8.280 nan 0.000 0.520 198 A N 0.772 123.694 122.820 0.170 0.000 1.898 198 A HA -0.080 4.245 4.320 0.008 0.000 0.216 198 A C 2.302 179.960 177.584 0.123 0.000 1.181 198 A CA 1.050 53.159 52.037 0.120 0.000 0.620 198 A CB -0.751 18.300 19.000 0.085 0.000 0.819 198 A HN 0.318 nan 8.150 nan 0.000 0.442 199 L N -0.702 120.569 121.223 0.079 0.000 2.042 199 L HA -0.254 4.091 4.340 0.008 0.000 0.210 199 L C 3.104 179.999 176.870 0.042 0.000 1.076 199 L CA 1.284 56.151 54.840 0.045 0.000 0.749 199 L CB -0.582 41.502 42.059 0.041 0.000 0.893 199 L HN 0.463 nan 8.230 nan 0.000 0.432 200 A N -0.411 122.442 122.820 0.054 0.000 1.898 200 A HA -0.251 4.074 4.320 0.008 0.000 0.216 200 A C 2.151 179.771 177.584 0.059 0.000 1.181 200 A CA 1.327 53.387 52.037 0.039 0.000 0.620 200 A CB -0.769 18.242 19.000 0.018 0.000 0.819 200 A HN 0.403 nan 8.150 nan 0.000 0.442 201 F N 0.760 120.683 119.950 -0.045 0.000 2.134 201 F HA -0.169 4.339 4.527 -0.032 0.000 0.299 201 F C 1.902 177.626 175.800 -0.127 0.000 1.097 201 F CA 1.683 59.641 58.000 -0.071 0.000 1.264 201 F CB -0.286 38.674 39.000 -0.067 0.000 1.001 201 F HN 0.180 nan 8.300 nan 0.000 0.479 202 I N 0.429 120.899 120.570 -0.167 0.000 2.194 202 I HA -0.294 3.881 4.170 0.008 0.000 0.246 202 I C 2.127 178.090 176.117 -0.257 0.000 1.093 202 I CA 1.363 62.494 61.300 -0.282 0.000 1.355 202 I CB -0.523 37.423 38.000 -0.090 0.000 1.046 202 I HN 0.131 nan 8.210 nan 0.000 0.413 203 E N 0.476 120.583 120.200 -0.156 0.000 2.333 203 E HA -0.191 4.164 4.350 0.008 0.000 0.198 203 E C 1.817 178.325 176.600 -0.154 0.000 1.007 203 E CA 0.812 57.144 56.400 -0.114 0.000 0.845 203 E CB -0.181 29.483 29.700 -0.061 0.000 0.766 203 E HN 0.301 nan 8.360 nan 0.000 0.507 204 R N -0.258 120.088 120.500 -0.256 0.000 2.334 204 R HA 0.247 4.592 4.340 0.008 0.000 0.216 204 R C 0.605 176.713 176.300 -0.319 0.000 0.905 204 R CA -0.030 55.918 56.100 -0.254 0.000 1.064 204 R CB 0.063 30.206 30.300 -0.261 0.000 1.046 204 R HN 0.047 nan 8.270 nan 0.000 0.508 205 L N 0.131 121.119 121.223 -0.392 0.000 2.439 205 L HA 0.150 4.495 4.340 0.008 0.000 0.259 205 L C 1.419 178.192 176.870 -0.162 0.000 1.129 205 L CA -0.600 54.017 54.840 -0.372 0.000 0.803 205 L CB 0.703 42.395 42.059 -0.612 0.000 1.161 205 L HN 0.011 nan 8.230 nan 0.000 0.462 206 E N 0.801 120.951 120.200 -0.083 0.000 2.110 206 E HA -0.104 4.251 4.350 0.008 0.000 0.193 206 E C 0.487 177.120 176.600 0.055 0.000 0.988 206 E CA 1.392 57.789 56.400 -0.004 0.000 0.804 206 E CB 0.061 29.775 29.700 0.023 0.000 0.745 206 E HN 0.369 nan 8.360 nan 0.000 0.458 207 R N 0.213 120.802 120.500 0.149 0.000 2.724 207 R HA 0.189 4.534 4.340 0.008 0.000 0.284 207 R C -1.946 174.548 176.300 0.323 0.000 1.481 207 R CA -1.335 54.896 56.100 0.219 0.000 1.652 207 R CB 0.944 31.395 30.300 0.251 0.000 1.175 207 R HN -0.039 nan 8.270 nan 0.000 0.613 208 P HA -0.253 nan 4.420 nan 0.000 0.217 208 P C 1.132 178.606 177.300 0.291 0.000 1.148 208 P CA 1.182 64.403 63.100 0.202 0.000 0.828 208 P CB 0.287 32.026 31.700 0.064 0.000 0.783 209 E N -0.486 119.842 120.200 0.213 0.000 2.338 209 E HA -0.129 4.226 4.350 0.008 0.000 0.197 209 E C 1.477 178.211 176.600 0.222 0.000 1.007 209 E CA 0.945 57.461 56.400 0.193 0.000 0.849 209 E CB -1.054 28.715 29.700 0.115 0.000 0.774 209 E HN 0.219 nan 8.360 nan 0.000 0.506 210 L N 0.047 121.357 121.223 0.146 0.000 2.554 210 L HA 0.124 4.469 4.340 0.008 0.000 0.226 210 L C -0.183 176.641 176.870 -0.077 0.000 1.137 210 L CA 0.566 55.370 54.840 -0.061 0.000 0.863 210 L CB -0.418 41.474 42.059 -0.279 0.000 0.985 210 L HN 0.021 nan 8.230 nan 0.000 0.451 211 Y N -1.828 118.694 120.300 0.371 0.000 2.442 211 Y HA 0.670 5.227 4.550 0.012 0.000 0.344 211 Y C 0.685 176.453 175.900 -0.219 0.000 0.976 211 Y CA -0.714 57.517 58.100 0.220 0.000 1.040 211 Y CB 1.643 40.137 38.460 0.056 0.000 1.228 211 Y HN -0.158 nan 8.280 nan 0.000 0.451 212 G N 0.511 108.994 108.800 -0.527 0.000 3.021 212 G HA2 0.677 4.642 3.960 0.008 0.000 0.290 212 G HA3 0.677 4.642 3.960 0.008 0.000 0.290 212 G C -1.399 173.263 174.900 -0.396 0.000 1.291 212 G CA -0.741 43.695 45.100 -1.108 0.000 0.834 212 G HN 0.710 nan 8.290 nan 0.000 0.564 213 V N -1.971 117.774 119.914 -0.281 0.000 2.815 213 V HA 0.785 4.910 4.120 0.008 0.000 0.314 213 V C -0.711 175.435 176.094 0.085 0.000 1.064 213 V CA -1.195 61.089 62.300 -0.027 0.000 0.952 213 V CB 1.990 33.815 31.823 0.002 0.000 1.020 213 V HN 0.617 nan 8.190 nan 0.000 0.439 214 N N 2.862 121.651 118.700 0.149 0.000 2.918 214 N HA 0.526 5.271 4.740 0.008 0.000 0.270 214 N C -2.951 172.675 175.510 0.195 0.000 1.536 214 N CA -1.887 51.290 53.050 0.210 0.000 0.877 214 N CB 1.116 39.735 38.487 0.219 0.000 1.190 214 N HN 0.523 nan 8.380 nan 0.000 0.492 215 P HA 0.129 nan 4.420 nan 0.000 0.271 215 P C -0.859 176.609 177.300 0.280 0.000 1.218 215 P CA 0.021 63.279 63.100 0.265 0.000 0.780 215 P CB 0.796 32.644 31.700 0.246 0.000 0.901 216 E N 1.522 121.819 120.200 0.161 0.000 2.210 216 E HA 0.198 4.553 4.350 0.008 0.000 0.266 216 E C 0.638 176.929 176.600 -0.515 0.000 0.883 216 E CA -0.755 55.518 56.400 -0.212 0.000 0.761 216 E CB 1.382 30.702 29.700 -0.633 0.000 1.156 216 E HN 0.010 nan 8.360 nan 0.000 0.412 217 V N 4.043 123.366 119.914 -0.984 0.000 2.233 217 V HA -0.319 3.806 4.120 0.008 0.000 0.252 217 V C 1.998 177.735 176.094 -0.595 0.000 1.063 217 V CA 2.640 64.117 62.300 -1.370 0.000 1.032 217 V CB -0.736 30.687 31.823 -0.667 0.000 0.645 217 V HN 0.931 nan 8.190 nan 0.000 0.446 218 G N -2.111 106.494 108.800 -0.325 0.000 2.443 218 G HA2 -0.205 3.760 3.960 0.008 0.000 0.219 218 G HA3 -0.205 3.760 3.960 0.008 0.000 0.219 218 G C 1.258 176.177 174.900 0.031 0.000 1.131 218 G CA 0.838 45.859 45.100 -0.130 0.000 0.775 218 G HN 0.697 nan 8.290 nan 0.000 0.547 219 H N -0.030 118.981 119.070 -0.099 0.000 2.357 219 H HA -0.004 4.555 4.556 0.005 0.000 0.301 219 H C 2.429 177.774 175.328 0.027 0.000 1.082 219 H CA 0.865 56.900 56.048 -0.023 0.000 1.342 219 H CB 0.357 30.129 29.762 0.017 0.000 1.389 219 H HN 0.230 nan 8.280 nan 0.000 0.511 220 E N 1.083 121.413 120.200 0.217 0.000 2.106 220 E HA -0.132 4.223 4.350 0.008 0.000 0.192 220 E C 2.077 178.756 176.600 0.132 0.000 0.984 220 E CA 0.708 57.237 56.400 0.215 0.000 0.806 220 E CB -0.125 29.803 29.700 0.380 0.000 0.750 220 E HN 0.614 nan 8.360 nan 0.000 0.458 221 Q N -0.153 119.694 119.800 0.079 0.000 2.291 221 Q HA 0.019 4.364 4.340 0.008 0.000 0.205 221 Q C 2.005 178.017 176.000 0.019 0.000 0.970 221 Q CA 0.730 56.554 55.803 0.035 0.000 0.876 221 Q CB -0.140 28.591 28.738 -0.012 0.000 0.935 221 Q HN 0.276 nan 8.270 nan 0.000 0.455 222 M N -0.606 119.008 119.600 0.023 0.000 2.549 222 M HA -0.059 4.426 4.480 0.008 0.000 0.260 222 M C 1.453 177.762 176.300 0.015 0.000 1.076 222 M CA 0.787 56.091 55.300 0.007 0.000 1.090 222 M CB 0.259 32.858 32.600 -0.001 0.000 1.418 222 M HN 0.103 nan 8.290 nan 0.000 0.486 223 A N -0.448 122.391 122.820 0.032 0.000 2.465 223 A HA 0.520 4.845 4.320 0.008 0.000 0.255 223 A C 1.441 179.045 177.584 0.033 0.000 1.274 223 A CA 0.339 52.394 52.037 0.031 0.000 0.920 223 A CB -0.464 18.561 19.000 0.042 0.000 1.033 223 A HN 0.558 nan 8.150 nan 0.000 0.516 224 G N -0.376 108.441 108.800 0.029 0.000 2.179 224 G HA2 -0.234 3.731 3.960 0.008 0.000 0.257 224 G HA3 -0.234 3.731 3.960 0.008 0.000 0.257 224 G C 0.070 174.986 174.900 0.027 0.000 1.010 224 G CA 0.678 45.791 45.100 0.022 0.000 0.736 224 G HN 0.486 nan 8.290 nan 0.000 0.513 225 L N -0.283 120.969 121.223 0.049 0.000 2.375 225 L HA 0.424 4.769 4.340 0.008 0.000 0.268 225 L C 0.736 177.638 176.870 0.054 0.000 1.058 225 L CA -1.163 53.709 54.840 0.053 0.000 0.803 225 L CB 0.943 43.053 42.059 0.086 0.000 1.212 225 L HN 0.129 nan 8.230 nan 0.000 0.451 226 N N 0.975 119.674 118.700 -0.002 0.000 2.401 226 N HA -0.021 4.724 4.740 0.008 0.000 0.255 226 N C 0.419 175.968 175.510 0.066 0.000 1.110 226 N CA 0.141 53.155 53.050 -0.060 0.000 0.949 226 N CB 0.615 38.869 38.487 -0.390 0.000 1.110 226 N HN 0.514 nan 8.380 nan 0.000 0.490 227 F N 7.006 126.956 119.950 0.001 0.000 2.113 227 F HA 0.132 4.666 4.527 0.012 0.000 0.297 227 F C -0.911 174.926 175.800 0.062 0.000 1.103 227 F CA 0.713 58.737 58.000 0.042 0.000 1.248 227 F CB -0.801 38.231 39.000 0.053 0.000 0.999 227 F HN 0.478 nan 8.300 nan 0.000 0.475 228 P HA -0.199 nan 4.420 nan 0.000 0.216 228 P C 1.268 178.581 177.300 0.022 0.000 1.150 228 P CA 2.023 65.132 63.100 0.015 0.000 0.843 228 P CB -0.321 31.470 31.700 0.153 0.000 0.787 229 H N -1.583 117.423 119.070 -0.107 0.000 2.357 229 H HA -0.028 4.532 4.556 0.006 0.000 0.301 229 H C 2.211 177.454 175.328 -0.141 0.000 1.082 229 H CA 0.912 56.888 56.048 -0.121 0.000 1.342 229 H CB -0.529 29.176 29.762 -0.095 0.000 1.389 229 H HN 0.180 nan 8.280 nan 0.000 0.511 230 G N 1.239 110.021 108.800 -0.030 0.000 2.408 230 G HA2 -0.184 3.781 3.960 0.008 0.000 0.217 230 G HA3 -0.184 3.781 3.960 0.008 0.000 0.217 230 G C 1.594 176.380 174.900 -0.190 0.000 1.150 230 G CA 0.415 45.458 45.100 -0.095 0.000 0.776 230 G HN 0.178 nan 8.290 nan 0.000 0.542 231 I N 1.845 122.202 120.570 -0.354 0.000 2.315 231 I HA -0.097 4.078 4.170 0.008 0.000 0.248 231 I C 3.198 179.225 176.117 -0.149 0.000 1.117 231 I CA 1.139 62.243 61.300 -0.328 0.000 1.404 231 I CB -1.233 36.494 38.000 -0.455 0.000 1.071 231 I HN 0.257 nan 8.210 nan 0.000 0.419 232 A N 0.051 122.805 122.820 -0.110 0.000 1.933 232 A HA -0.251 4.074 4.320 0.008 0.000 0.218 232 A C 2.345 179.918 177.584 -0.017 0.000 1.175 232 A CA 1.648 53.650 52.037 -0.060 0.000 0.628 232 A CB -0.650 18.288 19.000 -0.102 0.000 0.814 232 A HN 0.529 nan 8.150 nan 0.000 0.444 233 Q N -0.698 119.075 119.800 -0.045 0.000 2.123 233 Q HA -0.032 4.313 4.340 0.008 0.000 0.199 233 Q C 2.117 178.189 176.000 0.120 0.000 0.966 233 Q CA 1.222 57.036 55.803 0.019 0.000 0.845 233 Q CB -0.287 28.427 28.738 -0.040 0.000 0.907 233 Q HN 0.604 nan 8.270 nan 0.000 0.439 234 A N 0.543 123.388 122.820 0.042 0.000 1.930 234 A HA -0.107 4.218 4.320 0.008 0.000 0.217 234 A C 1.980 179.608 177.584 0.074 0.000 1.175 234 A CA 0.863 52.925 52.037 0.041 0.000 0.627 234 A CB -0.536 18.451 19.000 -0.020 0.000 0.815 234 A HN 0.429 nan 8.150 nan 0.000 0.443 235 L N -2.605 118.661 121.223 0.073 0.000 2.056 235 L HA -0.177 4.168 4.340 0.008 0.000 0.207 235 L C 2.479 179.443 176.870 0.158 0.000 1.078 235 L CA 1.457 56.358 54.840 0.102 0.000 0.749 235 L CB -0.429 41.677 42.059 0.079 0.000 0.901 235 L HN 0.759 nan 8.230 nan 0.000 0.433 236 W N 0.759 122.049 121.300 -0.016 0.000 2.363 236 W HA -0.199 4.440 4.660 -0.035 0.000 0.296 236 W C 2.290 178.808 176.519 -0.002 0.000 1.212 236 W CA 1.492 58.830 57.345 -0.013 0.000 1.260 236 W CB -0.011 29.431 29.460 -0.030 0.000 1.131 236 W HN 0.074 nan 8.180 nan 0.000 0.530 237 A N 0.026 122.941 122.820 0.158 0.000 2.206 237 A HA 0.316 4.641 4.320 0.008 0.000 0.211 237 A C 1.773 179.342 177.584 -0.025 0.000 1.158 237 A CA 1.077 53.111 52.037 -0.006 0.000 0.761 237 A CB -1.221 17.833 19.000 0.089 0.000 0.801 237 A HN 0.911 nan 8.150 nan 0.000 0.473 238 G N -0.640 108.174 108.800 0.024 0.000 2.176 238 G HA2 -0.242 3.723 3.960 0.008 0.000 0.252 238 G HA3 -0.242 3.723 3.960 0.008 0.000 0.252 238 G C 0.571 175.564 174.900 0.156 0.000 1.024 238 G CA 0.644 45.790 45.100 0.077 0.000 0.755 238 G HN 0.377 nan 8.290 nan 0.000 0.507 239 K N -0.919 119.532 120.400 0.085 0.000 2.413 239 K HA 0.272 4.597 4.320 0.008 0.000 0.204 239 K C 0.743 177.307 176.600 -0.059 0.000 1.041 239 K CA -0.457 55.787 56.287 -0.071 0.000 1.082 239 K CB 0.707 33.111 32.500 -0.160 0.000 0.871 239 K HN 0.401 nan 8.250 nan 0.000 0.535 240 L N 2.227 123.539 121.223 0.149 0.000 2.404 240 L HA 0.167 4.512 4.340 0.008 0.000 0.277 240 L C 0.387 177.534 176.870 0.462 0.000 1.184 240 L CA 0.113 55.058 54.840 0.175 0.000 1.013 240 L CB -0.286 41.807 42.059 0.058 0.000 1.318 240 L HN -0.087 nan 8.230 nan 0.000 0.435 241 F N 2.577 122.633 119.950 0.176 0.000 2.512 241 F HA 0.168 4.713 4.527 0.031 0.000 0.296 241 F C 1.222 177.205 175.800 0.305 0.000 1.110 241 F CA 0.155 58.278 58.000 0.205 0.000 1.446 241 F CB -0.552 38.544 39.000 0.158 0.000 1.092 241 F HN 0.540 nan 8.300 nan 0.000 0.554 242 H N -1.799 117.476 119.070 0.341 0.000 3.003 242 H HA 0.454 5.013 4.556 0.006 0.000 0.327 242 H C -1.519 173.885 175.328 0.127 0.000 1.353 242 H CA -0.718 55.479 56.048 0.249 0.000 1.142 242 H CB 2.059 31.920 29.762 0.165 0.000 1.864 242 H HN -0.056 nan 8.280 nan 0.000 0.529 243 I N 1.957 122.456 120.570 -0.119 0.000 2.827 243 I HA 0.191 4.366 4.170 0.008 0.000 0.298 243 I C -1.476 174.626 176.117 -0.024 0.000 1.235 243 I CA -0.624 60.650 61.300 -0.043 0.000 1.021 243 I CB 2.200 40.078 38.000 -0.203 0.000 1.259 243 I HN 0.452 nan 8.210 nan 0.000 0.427 244 D N 7.443 127.881 120.400 0.062 0.000 2.381 244 D HA 0.495 5.140 4.640 0.008 0.000 0.235 244 D C -0.868 175.371 176.300 -0.102 0.000 1.068 244 D CA 0.056 54.071 54.000 0.026 0.000 0.832 244 D CB 1.887 42.727 40.800 0.067 0.000 1.101 244 D HN 0.298 nan 8.370 nan 0.000 0.515 245 L N 3.436 124.550 121.223 -0.182 0.000 2.295 245 L HA 0.529 4.874 4.340 0.008 0.000 0.285 245 L C 0.386 177.331 176.870 0.125 0.000 1.035 245 L CA -0.658 54.095 54.840 -0.144 0.000 0.806 245 L CB 0.817 42.567 42.059 -0.516 0.000 1.214 245 L HN 0.414 nan 8.230 nan 0.000 0.426 246 N N 1.706 120.538 118.700 0.220 0.000 3.496 246 N HA 0.574 5.319 4.740 0.008 0.000 0.331 246 N C -0.971 174.621 175.510 0.138 0.000 1.532 246 N CA -0.455 52.725 53.050 0.217 0.000 0.863 246 N CB 1.028 39.577 38.487 0.104 0.000 1.927 246 N HN 0.505 nan 8.380 nan 0.000 0.529 247 G N -1.513 107.303 108.800 0.026 0.000 2.619 247 G HA2 0.579 4.544 3.960 0.008 0.000 0.296 247 G HA3 0.579 4.544 3.960 0.008 0.000 0.296 247 G C -1.881 172.975 174.900 -0.075 0.000 1.334 247 G CA -0.347 44.723 45.100 -0.050 0.000 0.934 247 G HN 0.687 nan 8.290 nan 0.000 0.476 248 Q N -0.458 119.286 119.800 -0.093 0.000 2.320 248 Q HA 0.539 4.884 4.340 0.008 0.000 0.272 248 Q C -0.654 175.288 176.000 -0.096 0.000 1.023 248 Q CA -0.634 55.103 55.803 -0.110 0.000 0.855 248 Q CB 1.881 30.555 28.738 -0.107 0.000 1.367 248 Q HN 0.792 nan 8.270 nan 0.000 0.406 249 S N 2.135 117.772 115.700 -0.105 0.000 2.514 249 S HA 0.778 5.253 4.470 0.008 0.000 0.179 249 S C 0.433 174.993 174.600 -0.066 0.000 1.409 249 S CA 0.094 58.249 58.200 -0.075 0.000 1.138 249 S CB -0.047 63.115 63.200 -0.062 0.000 1.217 249 S HN 1.465 nan 8.310 nan 0.000 0.493 250 G N 1.776 110.541 108.800 -0.058 0.000 2.498 250 G HA2 -0.071 3.894 3.960 0.008 0.000 0.651 250 G HA3 -0.071 3.894 3.960 0.008 0.000 0.651 250 G C -0.788 174.085 174.900 -0.044 0.000 1.284 250 G CA -0.827 44.249 45.100 -0.039 0.000 0.950 250 G HN 0.677 nan 8.290 nan 0.000 0.511 251 I N 2.113 122.671 120.570 -0.021 0.000 2.294 251 I HA 0.438 4.613 4.170 0.008 0.000 0.295 251 I C 0.752 176.867 176.117 -0.003 0.000 1.098 251 I CA 0.192 61.485 61.300 -0.012 0.000 1.277 251 I CB 0.146 38.147 38.000 0.003 0.000 1.434 251 I HN 0.811 nan 8.210 nan 0.000 0.498 252 K N 5.029 125.418 120.400 -0.018 0.000 2.597 252 K HA 0.302 4.627 4.320 0.008 0.000 0.278 252 K C -0.836 175.764 176.600 0.000 0.000 0.984 252 K CA -1.056 55.248 56.287 0.028 0.000 0.775 252 K CB 0.537 33.060 32.500 0.039 0.000 1.465 252 K HN 0.181 nan 8.250 nan 0.000 0.351 253 Y N 0.537 120.851 120.300 0.023 0.000 2.757 253 Y HA 0.138 4.694 4.550 0.009 0.000 0.344 253 Y C 0.032 175.938 175.900 0.010 0.000 1.263 253 Y CA -0.401 57.712 58.100 0.022 0.000 1.493 253 Y CB -0.051 38.435 38.460 0.043 0.000 1.342 253 Y HN 0.639 nan 8.280 nan 0.000 0.627 254 D N 2.301 122.668 120.400 -0.054 0.000 2.346 254 D HA 0.044 4.689 4.640 0.008 0.000 0.260 254 D C 0.318 176.492 176.300 -0.209 0.000 1.252 254 D CA 0.212 54.133 54.000 -0.132 0.000 0.895 254 D CB 0.799 41.585 40.800 -0.023 0.000 1.097 254 D HN 0.721 nan 8.370 nan 0.000 0.489 255 Q N 2.045 121.639 119.800 -0.344 0.000 2.204 255 Q HA -0.016 4.329 4.340 0.008 0.000 0.198 255 Q C -0.134 175.779 176.000 -0.146 0.000 0.946 255 Q CA 0.326 55.960 55.803 -0.281 0.000 0.859 255 Q CB 0.311 28.853 28.738 -0.327 0.000 0.946 255 Q HN 0.552 nan 8.270 nan 0.000 0.474 256 D N 0.856 121.181 120.400 -0.124 0.000 2.697 256 D HA -0.163 4.482 4.640 0.008 0.000 0.238 256 D C -0.706 175.601 176.300 0.012 0.000 1.152 256 D CA 0.684 54.641 54.000 -0.071 0.000 0.666 256 D CB -1.426 39.290 40.800 -0.141 0.000 1.037 256 D HN 0.242 nan 8.370 nan 0.000 0.423 257 L N -0.345 120.888 121.223 0.017 0.000 2.476 257 L HA 0.180 4.525 4.340 0.008 0.000 0.264 257 L C 1.760 178.719 176.870 0.147 0.000 1.224 257 L CA -0.486 54.397 54.840 0.071 0.000 0.821 257 L CB 0.305 42.367 42.059 0.003 0.000 1.101 257 L HN 0.140 nan 8.230 nan 0.000 0.488 258 R N 0.761 121.346 120.500 0.142 0.000 2.679 258 R HA 0.055 4.400 4.340 0.008 0.000 0.268 258 R C -0.378 175.885 176.300 -0.061 0.000 1.044 258 R CA -0.584 55.487 56.100 -0.049 0.000 1.105 258 R CB 0.234 30.429 30.300 -0.174 0.000 0.989 258 R HN 0.353 nan 8.270 nan 0.000 0.447 259 F N 2.139 121.965 119.950 -0.207 0.000 2.607 259 F HA 0.194 4.726 4.527 0.008 0.000 0.374 259 F C 1.382 177.123 175.800 -0.098 0.000 1.104 259 F CA 1.888 59.842 58.000 -0.076 0.000 1.296 259 F CB 0.579 39.632 39.000 0.089 0.000 1.085 259 F HN 0.940 nan 8.300 nan 0.000 0.584 260 G N 3.107 111.323 108.800 -0.975 0.000 2.313 260 G HA2 -0.106 3.859 3.960 0.008 0.000 0.215 260 G HA3 -0.106 3.859 3.960 0.008 0.000 0.215 260 G C 0.278 174.950 174.900 -0.380 0.000 1.023 260 G CA -0.015 44.663 45.100 -0.703 0.000 0.626 260 G HN 1.283 nan 8.290 nan 0.000 0.503 261 A N 0.138 122.801 122.820 -0.263 0.000 2.296 261 A HA 0.851 5.176 4.320 0.008 0.000 0.264 261 A C 1.950 179.445 177.584 -0.150 0.000 1.097 261 A CA 1.879 53.818 52.037 -0.163 0.000 0.811 261 A CB 0.093 19.033 19.000 -0.101 0.000 1.072 261 A HN 2.540 nan 8.150 nan 0.000 0.495 262 G N -0.223 108.512 108.800 -0.108 0.000 2.527 262 G HA2 -0.211 3.754 3.960 0.008 0.000 0.262 262 G HA3 -0.211 3.754 3.960 0.008 0.000 0.262 262 G C -0.062 174.783 174.900 -0.093 0.000 1.153 262 G CA 0.478 45.522 45.100 -0.093 0.000 0.954 262 G HN 1.137 nan 8.290 nan 0.000 0.552 263 D N 1.503 121.853 120.400 -0.084 0.000 2.422 263 D HA 0.394 5.039 4.640 0.008 0.000 0.227 263 D C 1.525 177.774 176.300 -0.085 0.000 1.190 263 D CA -0.274 53.689 54.000 -0.061 0.000 0.905 263 D CB 0.979 41.765 40.800 -0.022 0.000 1.034 263 D HN 0.409 nan 8.370 nan 0.000 0.507 264 L N 5.443 126.601 121.223 -0.108 0.000 2.056 264 L HA -0.037 4.308 4.340 0.008 0.000 0.207 264 L C 2.109 178.912 176.870 -0.112 0.000 1.078 264 L CA 1.464 56.215 54.840 -0.148 0.000 0.749 264 L CB -0.180 41.785 42.059 -0.157 0.000 0.901 264 L HN 0.299 nan 8.230 nan 0.000 0.433 265 R N -0.278 120.175 120.500 -0.077 0.000 2.096 265 R HA -0.072 4.273 4.340 0.008 0.000 0.235 265 R C 2.143 178.502 176.300 0.099 0.000 1.127 265 R CA 1.277 57.341 56.100 -0.060 0.000 0.968 265 R CB -0.790 29.515 30.300 0.009 0.000 0.861 265 R HN 0.538 nan 8.270 nan 0.000 0.440 266 A N 1.035 123.948 122.820 0.156 0.000 1.972 266 A HA -0.063 4.262 4.320 0.008 0.000 0.219 266 A C 2.353 180.063 177.584 0.210 0.000 1.169 266 A CA 1.599 53.780 52.037 0.240 0.000 0.635 266 A CB -0.395 18.708 19.000 0.172 0.000 0.810 266 A HN 0.361 nan 8.150 nan 0.000 0.446 267 A N -1.053 121.816 122.820 0.082 0.000 1.898 267 A HA -0.018 4.307 4.320 0.008 0.000 0.216 267 A C 2.017 179.661 177.584 0.100 0.000 1.181 267 A CA 1.536 53.612 52.037 0.066 0.000 0.620 267 A CB -0.685 18.111 19.000 -0.341 0.000 0.819 267 A HN 0.693 nan 8.150 nan 0.000 0.442 268 F N -0.788 119.059 119.950 -0.172 0.000 2.102 268 F HA -0.170 4.362 4.527 0.009 0.000 0.298 268 F C 1.986 177.648 175.800 -0.231 0.000 1.105 268 F CA 1.704 59.521 58.000 -0.305 0.000 1.239 268 F CB -0.524 38.135 39.000 -0.568 0.000 0.991 268 F HN 0.391 nan 8.300 nan 0.000 0.474 269 W N -0.196 121.111 121.300 0.012 0.000 2.425 269 W HA -0.093 4.572 4.660 0.009 0.000 0.277 269 W C 2.122 178.600 176.519 -0.068 0.000 1.231 269 W CA 0.369 57.658 57.345 -0.092 0.000 1.248 269 W CB -0.356 29.129 29.460 0.041 0.000 1.117 269 W HN 0.150 nan 8.180 nan 0.000 0.568 270 L N -0.093 121.263 121.223 0.220 0.000 2.044 270 L HA -0.117 4.228 4.340 0.008 0.000 0.205 270 L C 2.082 179.001 176.870 0.081 0.000 1.075 270 L CA 1.773 56.728 54.840 0.191 0.000 0.747 270 L CB -1.055 41.203 42.059 0.332 0.000 0.903 270 L HN -0.162 nan 8.230 nan 0.000 0.435 271 V N 0.128 120.037 119.914 -0.008 0.000 2.358 271 V HA -0.283 3.842 4.120 0.008 0.000 0.246 271 V C 2.329 178.344 176.094 -0.131 0.000 1.047 271 V CA 1.886 64.099 62.300 -0.144 0.000 1.035 271 V CB -0.795 30.823 31.823 -0.342 0.000 0.658 271 V HN 0.600 nan 8.190 nan 0.000 0.452 272 D N -0.135 120.131 120.400 -0.224 0.000 2.104 272 D HA -0.203 4.442 4.640 0.008 0.000 0.194 272 D C 2.129 178.427 176.300 -0.003 0.000 0.994 272 D CA 1.494 55.396 54.000 -0.163 0.000 0.830 272 D CB -0.147 40.502 40.800 -0.251 0.000 0.959 272 D HN 0.328 nan 8.370 nan 0.000 0.452 273 L N 0.016 121.262 121.223 0.037 0.000 2.027 273 L HA -0.101 4.244 4.340 0.008 0.000 0.206 273 L C 2.416 179.318 176.870 0.053 0.000 1.074 273 L CA 1.001 55.873 54.840 0.052 0.000 0.745 273 L CB -0.356 41.730 42.059 0.045 0.000 0.898 273 L HN 0.242 nan 8.230 nan 0.000 0.433 274 L N -0.482 120.777 121.223 0.060 0.000 2.079 274 L HA -0.220 4.125 4.340 0.008 0.000 0.210 274 L C 2.649 179.609 176.870 0.150 0.000 1.081 274 L CA 1.143 56.050 54.840 0.112 0.000 0.752 274 L CB -0.529 41.622 42.059 0.154 0.000 0.896 274 L HN 0.322 nan 8.230 nan 0.000 0.433 275 E N -0.216 120.049 120.200 0.109 0.000 2.112 275 E HA -0.106 4.250 4.350 0.008 0.000 0.190 275 E C 2.367 179.009 176.600 0.070 0.000 0.979 275 E CA 1.431 57.889 56.400 0.096 0.000 0.814 275 E CB -0.080 29.663 29.700 0.071 0.000 0.762 275 E HN 0.496 nan 8.360 nan 0.000 0.460 276 S N 0.355 116.090 115.700 0.059 0.000 2.470 276 S HA 0.137 4.612 4.470 0.008 0.000 0.225 276 S C 1.968 176.602 174.600 0.057 0.000 1.006 276 S CA 0.612 58.844 58.200 0.053 0.000 0.934 276 S CB 0.171 63.404 63.200 0.054 0.000 0.778 276 S HN 0.170 nan 8.310 nan 0.000 0.517 277 A N 1.053 123.915 122.820 0.070 0.000 2.238 277 A HA 0.560 4.886 4.320 0.008 0.000 0.208 277 A C 1.656 179.291 177.584 0.084 0.000 1.177 277 A CA 0.361 52.444 52.037 0.076 0.000 0.804 277 A CB -1.260 17.791 19.000 0.086 0.000 0.823 277 A HN 1.471 nan 8.150 nan 0.000 0.482 278 G N -0.991 107.858 108.800 0.081 0.000 2.323 278 G HA2 -0.324 3.641 3.960 0.008 0.000 0.292 278 G HA3 -0.324 3.641 3.960 0.008 0.000 0.292 278 G C -0.023 174.923 174.900 0.078 0.000 1.040 278 G CA 0.339 45.475 45.100 0.060 0.000 0.942 278 G HN 1.054 nan 8.290 nan 0.000 0.506 279 Y N 0.122 120.427 120.300 0.007 0.000 2.610 279 Y HA 0.374 4.930 4.550 0.010 0.000 0.332 279 Y C 1.022 176.905 175.900 -0.028 0.000 1.201 279 Y CA 0.594 58.694 58.100 -0.001 0.000 1.465 279 Y CB 0.669 39.133 38.460 0.006 0.000 1.283 279 Y HN 0.331 nan 8.280 nan 0.000 0.563 280 E N 3.424 123.235 120.200 -0.648 0.000 2.601 280 E HA 0.196 4.551 4.350 0.008 0.000 0.219 280 E C 0.672 176.849 176.600 -0.705 0.000 0.964 280 E CA -0.032 56.041 56.400 -0.545 0.000 1.050 280 E CB 0.540 30.072 29.700 -0.281 0.000 1.068 280 E HN 0.904 nan 8.360 nan 0.000 0.496 281 G N 2.405 110.450 108.800 -1.258 0.000 2.588 281 G HA2 0.246 4.211 3.960 0.008 0.000 0.278 281 G HA3 0.246 4.211 3.960 0.008 0.000 0.278 281 G C -2.555 172.055 174.900 -0.484 0.000 1.307 281 G CA -1.004 43.685 45.100 -0.685 0.000 1.016 281 G HN -0.136 nan 8.290 nan 0.000 0.503 282 P HA 0.232 nan 4.420 nan 0.000 0.269 282 P C -0.527 176.648 177.300 -0.208 0.000 1.209 282 P CA -0.206 62.781 63.100 -0.188 0.000 0.776 282 P CB 0.513 32.159 31.700 -0.090 0.000 0.876 283 R N 1.693 122.018 120.500 -0.293 0.000 2.391 283 R HA 0.213 4.558 4.340 0.008 0.000 0.310 283 R C 0.167 176.077 176.300 -0.651 0.000 1.174 283 R CA -0.095 55.735 56.100 -0.451 0.000 1.118 283 R CB -0.704 29.245 30.300 -0.585 0.000 1.134 283 R HN 0.539 nan 8.270 nan 0.000 0.524 284 H N 3.165 121.825 119.070 -0.684 0.000 2.473 284 H HA 0.238 4.799 4.556 0.008 0.000 0.327 284 H C -0.863 174.014 175.328 -0.751 0.000 1.105 284 H CA -0.612 55.091 56.048 -0.575 0.000 1.280 284 H CB 0.685 30.334 29.762 -0.187 0.000 1.450 284 H HN 0.254 nan 8.280 nan 0.000 0.492 285 F N 3.274 122.779 119.950 -0.741 0.000 2.385 285 F HA 0.108 4.641 4.527 0.010 0.000 0.360 285 F C 0.376 175.878 175.800 -0.497 0.000 1.122 285 F CA -0.837 56.820 58.000 -0.572 0.000 1.090 285 F CB 1.096 39.673 39.000 -0.704 0.000 1.150 285 F HN 0.513 nan 8.300 nan 0.000 0.472 286 D N 5.468 125.813 120.400 -0.090 0.000 2.479 286 D HA 0.258 4.903 4.640 0.008 0.000 0.247 286 D C -1.102 175.298 176.300 0.167 0.000 1.119 286 D CA -0.194 53.822 54.000 0.027 0.000 0.922 286 D CB 0.030 40.919 40.800 0.148 0.000 1.014 286 D HN 0.191 nan 8.370 nan 0.000 0.510 287 F N 0.161 120.085 119.950 -0.045 0.000 2.640 287 F HA 0.690 5.222 4.527 0.007 0.000 0.324 287 F C -1.260 174.493 175.800 -0.078 0.000 1.077 287 F CA -1.315 56.658 58.000 -0.044 0.000 0.965 287 F CB 1.272 40.276 39.000 0.007 0.000 1.351 287 F HN -0.186 nan 8.300 nan 0.000 0.487 288 K N 2.347 122.420 120.400 -0.544 0.000 2.450 288 K HA 0.438 4.763 4.320 0.008 0.000 0.257 288 K C -2.879 173.506 176.600 -0.359 0.000 0.953 288 K CA -1.897 54.023 56.287 -0.613 0.000 0.844 288 K CB 1.934 33.943 32.500 -0.820 0.000 1.103 288 K HN 0.317 nan 8.250 nan 0.000 0.429 289 P HA 0.046 nan 4.420 nan 0.000 0.263 289 P C -2.512 174.912 177.300 0.207 0.000 1.195 289 P CA -0.975 62.140 63.100 0.025 0.000 0.762 289 P CB -0.064 31.611 31.700 -0.041 0.000 0.799 290 P HA -0.069 nan 4.420 nan 0.000 0.266 290 P C 0.972 178.408 177.300 0.226 0.000 1.186 290 P CA 0.146 63.396 63.100 0.250 0.000 0.767 290 P CB 0.392 32.181 31.700 0.148 0.000 0.820 291 R N 1.142 121.778 120.500 0.227 0.000 2.339 291 R HA -0.060 4.285 4.340 0.008 0.000 0.199 291 R C 1.048 177.336 176.300 -0.020 0.000 1.018 291 R CA 1.441 57.529 56.100 -0.020 0.000 1.036 291 R CB -1.213 29.002 30.300 -0.142 0.000 0.899 291 R HN 0.451 nan 8.270 nan 0.000 0.473 292 T N -2.082 112.491 114.554 0.030 0.000 3.007 292 T HA -0.022 4.333 4.350 0.008 0.000 0.270 292 T C 0.410 175.110 174.700 -0.001 0.000 1.107 292 T CA 0.389 62.497 62.100 0.013 0.000 1.118 292 T CB -0.019 68.867 68.868 0.030 0.000 0.889 292 T HN 0.174 nan 8.240 nan 0.000 0.506 293 E N 3.080 123.279 120.200 -0.002 0.000 2.277 293 E HA 0.371 4.727 4.350 0.008 0.000 0.274 293 E C -0.195 176.379 176.600 -0.044 0.000 1.022 293 E CA -0.649 55.742 56.400 -0.015 0.000 0.853 293 E CB 1.000 30.696 29.700 -0.007 0.000 1.086 293 E HN 0.632 nan 8.360 nan 0.000 0.397 294 D N 0.268 120.645 120.400 -0.038 0.000 2.511 294 D HA 0.033 4.678 4.640 0.008 0.000 0.276 294 D C 1.082 177.338 176.300 -0.074 0.000 1.220 294 D CA -0.672 53.300 54.000 -0.048 0.000 1.077 294 D CB 0.603 41.389 40.800 -0.022 0.000 1.126 294 D HN 0.267 nan 8.370 nan 0.000 0.583 295 I N 0.059 120.588 120.570 -0.070 0.000 2.335 295 I HA -0.217 3.958 4.170 0.008 0.000 0.251 295 I C 1.253 177.321 176.117 -0.081 0.000 1.129 295 I CA 1.503 62.730 61.300 -0.122 0.000 1.402 295 I CB -0.467 37.529 38.000 -0.006 0.000 1.069 295 I HN 0.271 nan 8.210 nan 0.000 0.424 296 D N 0.081 120.505 120.400 0.039 0.000 2.178 296 D HA -0.098 4.547 4.640 0.008 0.000 0.202 296 D C 2.153 178.487 176.300 0.056 0.000 0.974 296 D CA 1.383 55.449 54.000 0.110 0.000 0.841 296 D CB -0.343 40.512 40.800 0.091 0.000 0.953 296 D HN 0.511 nan 8.370 nan 0.000 0.478 297 G N 0.902 109.701 108.800 -0.001 0.000 2.408 297 G HA2 -0.170 3.795 3.960 0.008 0.000 0.217 297 G HA3 -0.170 3.795 3.960 0.008 0.000 0.217 297 G C 1.899 176.774 174.900 -0.043 0.000 1.150 297 G CA 0.358 45.455 45.100 -0.006 0.000 0.776 297 G HN 0.187 nan 8.290 nan 0.000 0.542 298 V N -0.297 119.514 119.914 -0.171 0.000 2.287 298 V HA -0.190 3.935 4.120 0.008 0.000 0.248 298 V C 2.402 178.323 176.094 -0.289 0.000 1.053 298 V CA 1.825 63.934 62.300 -0.319 0.000 1.027 298 V CB -0.594 30.838 31.823 -0.651 0.000 0.646 298 V HN 0.641 nan 8.190 nan 0.000 0.447 299 W N -0.524 120.785 121.300 0.015 0.000 2.518 299 W HA 0.124 4.789 4.660 0.008 0.000 0.273 299 W C 2.505 179.010 176.519 -0.025 0.000 1.247 299 W CA 0.540 57.872 57.345 -0.022 0.000 1.288 299 W CB -0.292 29.150 29.460 -0.031 0.000 1.107 299 W HN 0.164 nan 8.180 nan 0.000 0.586 300 A N -0.377 122.537 122.820 0.156 0.000 1.898 300 A HA -0.199 4.126 4.320 0.008 0.000 0.216 300 A C 1.990 179.598 177.584 0.041 0.000 1.181 300 A CA 2.007 54.095 52.037 0.084 0.000 0.620 300 A CB -1.111 17.924 19.000 0.059 0.000 0.819 300 A HN 0.158 nan 8.150 nan 0.000 0.442 301 S N -0.561 115.176 115.700 0.062 0.000 2.356 301 S HA -0.030 4.445 4.470 0.008 0.000 0.223 301 S C 2.215 176.779 174.600 -0.060 0.000 1.032 301 S CA 1.485 59.729 58.200 0.074 0.000 1.005 301 S CB -0.438 62.915 63.200 0.255 0.000 0.867 301 S HN 0.777 nan 8.310 nan 0.000 0.449 302 A N 1.253 124.100 122.820 0.044 0.000 1.902 302 A HA 0.162 4.487 4.320 0.008 0.000 0.217 302 A C 2.406 179.890 177.584 -0.166 0.000 1.181 302 A CA 1.847 53.812 52.037 -0.119 0.000 0.623 302 A CB -1.287 17.670 19.000 -0.073 0.000 0.818 302 A HN 0.682 nan 8.150 nan 0.000 0.443 303 A N -0.509 122.271 122.820 -0.068 0.000 1.933 303 A HA 0.114 4.440 4.320 0.008 0.000 0.218 303 A C 2.372 179.876 177.584 -0.133 0.000 1.175 303 A CA 1.892 53.890 52.037 -0.064 0.000 0.628 303 A CB -1.303 17.699 19.000 0.002 0.000 0.814 303 A HN 0.735 nan 8.150 nan 0.000 0.444 304 G N -1.029 107.680 108.800 -0.152 0.000 2.422 304 G HA2 -0.218 3.747 3.960 0.008 0.000 0.218 304 G HA3 -0.218 3.747 3.960 0.008 0.000 0.218 304 G C 1.542 176.279 174.900 -0.272 0.000 1.140 304 G CA 1.200 46.197 45.100 -0.170 0.000 0.775 304 G HN 0.513 nan 8.290 nan 0.000 0.545 305 C N 0.574 119.591 119.300 -0.473 0.000 2.393 305 C HA -0.083 4.382 4.460 0.008 0.000 0.276 305 C C 3.019 177.590 174.990 -0.698 0.000 1.215 305 C CA 1.311 59.866 59.018 -0.772 0.000 1.743 305 C CB -0.854 25.921 27.740 -1.608 0.000 2.044 305 C HN 0.474 nan 8.230 nan 0.000 0.464 306 M N -0.321 118.851 119.600 -0.712 0.000 2.132 306 M HA -0.130 4.355 4.480 0.008 0.000 0.263 306 M C 2.482 178.635 176.300 -0.244 0.000 1.065 306 M CA 1.468 56.331 55.300 -0.729 0.000 1.122 306 M CB -0.664 31.543 32.600 -0.655 0.000 1.365 306 M HN 0.365 nan 8.290 nan 0.000 0.411 307 R N 0.994 121.412 120.500 -0.136 0.000 2.083 307 R HA -0.162 4.183 4.340 0.008 0.000 0.237 307 R C 1.593 177.859 176.300 -0.056 0.000 1.137 307 R CA 2.185 58.263 56.100 -0.036 0.000 0.951 307 R CB -0.304 29.962 30.300 -0.056 0.000 0.851 307 R HN 0.494 nan 8.270 nan 0.000 0.434 308 N N -1.020 117.644 118.700 -0.059 0.000 2.188 308 N HA -0.207 4.538 4.740 0.008 0.000 0.184 308 N C 1.558 177.144 175.510 0.127 0.000 1.018 308 N CA 1.109 54.129 53.050 -0.049 0.000 0.858 308 N CB -0.199 38.216 38.487 -0.121 0.000 0.989 308 N HN 0.217 nan 8.380 nan 0.000 0.426 309 Y N 1.818 122.268 120.300 0.250 0.000 2.145 309 Y HA -0.121 4.433 4.550 0.007 0.000 0.286 309 Y C 1.902 177.969 175.900 0.278 0.000 1.145 309 Y CA 1.363 59.703 58.100 0.400 0.000 1.148 309 Y CB -0.242 38.474 38.460 0.425 0.000 0.981 309 Y HN 0.007 nan 8.280 nan 0.000 0.507 310 L N -0.698 120.800 121.223 0.458 0.000 2.093 310 L HA -0.208 4.137 4.340 0.008 0.000 0.208 310 L C 2.306 179.306 176.870 0.217 0.000 1.085 310 L CA 1.180 56.267 54.840 0.410 0.000 0.755 310 L CB -0.514 41.830 42.059 0.476 0.000 0.904 310 L HN 0.264 nan 8.230 nan 0.000 0.435 311 I N -0.238 120.277 120.570 -0.092 0.000 2.202 311 I HA -0.296 3.879 4.170 0.008 0.000 0.242 311 I C 2.376 178.475 176.117 -0.031 0.000 1.091 311 I CA 1.316 62.456 61.300 -0.267 0.000 1.368 311 I CB -0.235 37.470 38.000 -0.492 0.000 1.058 311 I HN 0.192 nan 8.210 nan 0.000 0.410 312 L N 0.606 121.811 121.223 -0.029 0.000 2.131 312 L HA -0.212 4.133 4.340 0.008 0.000 0.210 312 L C 2.609 179.463 176.870 -0.026 0.000 1.092 312 L CA 1.277 56.120 54.840 0.005 0.000 0.759 312 L CB -0.596 41.439 42.059 -0.040 0.000 0.903 312 L HN 0.247 nan 8.230 nan 0.000 0.435 313 K N 0.620 120.994 120.400 -0.044 0.000 2.026 313 K HA -0.254 4.071 4.320 0.008 0.000 0.208 313 K C 2.114 178.760 176.600 0.075 0.000 1.048 313 K CA 1.693 57.977 56.287 -0.005 0.000 0.929 313 K CB -0.047 32.520 32.500 0.112 0.000 0.713 313 K HN 0.272 nan 8.250 nan 0.000 0.439 314 E N 0.093 120.380 120.200 0.145 0.000 2.077 314 E HA -0.208 4.147 4.350 0.008 0.000 0.193 314 E C 1.904 178.603 176.600 0.165 0.000 0.989 314 E CA 0.884 57.389 56.400 0.175 0.000 0.800 314 E CB 0.172 30.036 29.700 0.274 0.000 0.746 314 E HN 0.197 nan 8.360 nan 0.000 0.452 315 R N 0.066 120.672 120.500 0.177 0.000 2.090 315 R HA 0.014 4.359 4.340 0.008 0.000 0.228 315 R C 2.190 178.674 176.300 0.306 0.000 1.110 315 R CA 1.060 57.310 56.100 0.250 0.000 0.973 315 R CB -0.859 29.592 30.300 0.251 0.000 0.869 315 R HN 0.236 nan 8.270 nan 0.000 0.440 316 A N 1.279 124.194 122.820 0.158 0.000 1.930 316 A HA 0.022 4.347 4.320 0.008 0.000 0.217 316 A C 2.373 180.010 177.584 0.087 0.000 1.175 316 A CA 1.557 53.570 52.037 -0.040 0.000 0.627 316 A CB -0.503 18.266 19.000 -0.385 0.000 0.815 316 A HN 0.300 nan 8.150 nan 0.000 0.443 317 A N 0.038 122.898 122.820 0.067 0.000 1.902 317 A HA 0.135 4.460 4.320 0.008 0.000 0.217 317 A C 2.497 180.111 177.584 0.051 0.000 1.181 317 A CA 2.132 54.205 52.037 0.060 0.000 0.623 317 A CB -1.012 18.027 19.000 0.065 0.000 0.818 317 A HN 1.044 nan 8.150 nan 0.000 0.443 318 A N -1.223 121.644 122.820 0.078 0.000 1.930 318 A HA -0.004 4.321 4.320 0.008 0.000 0.217 318 A C 2.020 179.472 177.584 -0.220 0.000 1.175 318 A CA 1.570 53.632 52.037 0.041 0.000 0.627 318 A CB -0.699 18.416 19.000 0.191 0.000 0.815 318 A HN 0.725 nan 8.150 nan 0.000 0.443 319 F N 0.825 120.495 119.950 -0.467 0.000 2.069 319 F HA -0.177 4.354 4.527 0.008 0.000 0.298 319 F C 2.308 177.961 175.800 -0.246 0.000 1.113 319 F CA 1.925 59.543 58.000 -0.637 0.000 1.214 319 F CB -0.144 38.775 39.000 -0.135 0.000 0.978 319 F HN 0.054 nan 8.300 nan 0.000 0.474 320 R N 0.518 120.872 120.500 -0.244 0.000 2.148 320 R HA 0.065 4.410 4.340 0.008 0.000 0.223 320 R C 2.185 178.366 176.300 -0.198 0.000 1.088 320 R CA 1.028 56.962 56.100 -0.277 0.000 0.985 320 R CB -1.385 28.887 30.300 -0.047 0.000 0.880 320 R HN 0.428 nan 8.270 nan 0.000 0.451 321 A N 1.039 123.780 122.820 -0.131 0.000 2.169 321 A HA -0.056 4.269 4.320 0.008 0.000 0.212 321 A C 0.487 178.029 177.584 -0.069 0.000 1.153 321 A CA -0.019 51.975 52.037 -0.072 0.000 0.756 321 A CB -0.123 18.864 19.000 -0.023 0.000 0.813 321 A HN 0.075 nan 8.150 nan 0.000 0.471 322 D N -0.120 120.211 120.400 -0.116 0.000 2.343 322 D HA 0.229 4.874 4.640 0.008 0.000 0.255 322 D C -1.724 174.550 176.300 -0.045 0.000 1.187 322 D CA -2.126 51.850 54.000 -0.040 0.000 0.875 322 D CB 1.233 42.040 40.800 0.012 0.000 1.136 322 D HN -0.025 nan 8.370 nan 0.000 0.469 323 P HA -0.143 nan 4.420 nan 0.000 0.216 323 P C 1.025 178.324 177.300 -0.002 0.000 1.150 323 P CA 1.044 64.139 63.100 -0.007 0.000 0.843 323 P CB 0.300 32.005 31.700 0.008 0.000 0.787 324 E N -0.724 119.489 120.200 0.022 0.000 2.110 324 E HA -0.128 4.227 4.350 0.008 0.000 0.193 324 E C 1.856 178.471 176.600 0.024 0.000 0.988 324 E CA 0.938 57.360 56.400 0.037 0.000 0.804 324 E CB -0.310 29.432 29.700 0.069 0.000 0.745 324 E HN 0.015 nan 8.360 nan 0.000 0.458 325 V N 0.897 120.797 119.914 -0.023 0.000 2.379 325 V HA -0.251 3.874 4.120 0.008 0.000 0.245 325 V C 2.186 178.210 176.094 -0.117 0.000 1.044 325 V CA 1.629 63.861 62.300 -0.114 0.000 1.036 325 V CB -0.368 31.203 31.823 -0.420 0.000 0.664 325 V HN 0.269 nan 8.190 nan 0.000 0.453 326 Q N -0.316 119.419 119.800 -0.109 0.000 2.124 326 Q HA -0.277 4.068 4.340 0.008 0.000 0.202 326 Q C 2.312 178.299 176.000 -0.022 0.000 0.977 326 Q CA 1.997 57.759 55.803 -0.069 0.000 0.850 326 Q CB -0.152 28.553 28.738 -0.055 0.000 0.901 326 Q HN 0.737 nan 8.270 nan 0.000 0.429 327 E N 0.273 120.469 120.200 -0.007 0.000 2.106 327 E HA -0.163 4.192 4.350 0.008 0.000 0.192 327 E C 1.865 178.482 176.600 0.029 0.000 0.984 327 E CA 0.860 57.268 56.400 0.013 0.000 0.806 327 E CB -0.041 29.669 29.700 0.016 0.000 0.750 327 E HN 0.338 nan 8.360 nan 0.000 0.458 328 A N 0.945 123.789 122.820 0.040 0.000 1.969 328 A HA -0.111 4.214 4.320 0.008 0.000 0.218 328 A C 2.151 179.786 177.584 0.086 0.000 1.169 328 A CA 0.868 52.949 52.037 0.073 0.000 0.635 328 A CB -0.524 18.538 19.000 0.105 0.000 0.810 328 A HN 0.310 nan 8.150 nan 0.000 0.445 329 L N -1.123 120.137 121.223 0.062 0.000 2.093 329 L HA -0.177 4.168 4.340 0.008 0.000 0.208 329 L C 2.864 179.776 176.870 0.070 0.000 1.085 329 L CA 1.308 56.193 54.840 0.075 0.000 0.755 329 L CB -0.424 41.655 42.059 0.033 0.000 0.904 329 L HN 0.358 nan 8.230 nan 0.000 0.435 330 R N -0.144 120.383 120.500 0.045 0.000 2.075 330 R HA -0.113 4.232 4.340 0.008 0.000 0.232 330 R C 2.426 178.750 176.300 0.040 0.000 1.126 330 R CA 1.293 57.416 56.100 0.037 0.000 0.963 330 R CB -0.501 29.813 30.300 0.024 0.000 0.858 330 R HN 0.330 nan 8.270 nan 0.000 0.435 331 A N 0.513 123.358 122.820 0.042 0.000 1.978 331 A HA -0.114 4.211 4.320 0.008 0.000 0.220 331 A C 1.907 179.509 177.584 0.032 0.000 1.170 331 A CA 1.605 53.662 52.037 0.033 0.000 0.636 331 A CB -0.157 18.864 19.000 0.036 0.000 0.810 331 A HN 0.212 nan 8.150 nan 0.000 0.448 332 S N -1.575 114.173 115.700 0.079 0.000 2.605 332 S HA 0.244 4.719 4.470 0.008 0.000 0.217 332 S C 0.375 175.055 174.600 0.133 0.000 0.958 332 S CA 0.071 58.340 58.200 0.115 0.000 0.919 332 S CB 0.048 63.453 63.200 0.342 0.000 0.780 332 S HN 0.537 nan 8.310 nan 0.000 0.507 333 R N 0.456 121.006 120.500 0.083 0.000 3.531 333 R HA -0.103 4.242 4.340 0.008 0.000 0.280 333 R C 0.501 176.851 176.300 0.083 0.000 1.130 333 R CA 0.153 56.294 56.100 0.067 0.000 0.757 333 R CB -2.432 27.896 30.300 0.047 0.000 1.218 333 R HN 0.256 nan 8.270 nan 0.000 0.454 334 L N 0.481 121.760 121.223 0.092 0.000 2.201 334 L HA -0.133 4.213 4.340 0.008 0.000 0.212 334 L C 2.076 178.973 176.870 0.045 0.000 1.105 334 L CA 2.360 57.243 54.840 0.072 0.000 0.775 334 L CB -0.869 41.230 42.059 0.068 0.000 0.913 334 L HN 0.453 nan 8.230 nan 0.000 0.440 335 D N -0.542 119.882 120.400 0.040 0.000 2.144 335 D HA -0.249 4.396 4.640 0.008 0.000 0.200 335 D C 1.791 178.107 176.300 0.028 0.000 0.978 335 D CA 0.895 54.913 54.000 0.029 0.000 0.833 335 D CB -0.315 40.499 40.800 0.025 0.000 0.961 335 D HN 0.349 nan 8.370 nan 0.000 0.470 336 E N -0.552 119.667 120.200 0.032 0.000 2.268 336 E HA -0.081 4.274 4.350 0.008 0.000 0.195 336 E C 2.020 178.636 176.600 0.026 0.000 0.995 336 E CA 0.034 56.451 56.400 0.028 0.000 0.836 336 E CB -0.054 29.665 29.700 0.031 0.000 0.763 336 E HN 0.158 nan 8.360 nan 0.000 0.491 337 L N 0.159 121.399 121.223 0.030 0.000 2.201 337 L HA -0.031 4.314 4.340 0.008 0.000 0.212 337 L C 1.983 178.862 176.870 0.015 0.000 1.105 337 L CA 1.684 56.537 54.840 0.021 0.000 0.775 337 L CB -0.218 41.853 42.059 0.020 0.000 0.913 337 L HN 0.054 nan 8.230 nan 0.000 0.440 338 A N -1.442 121.390 122.820 0.019 0.000 2.119 338 A HA -0.012 4.313 4.320 0.008 0.000 0.216 338 A C 1.151 178.747 177.584 0.021 0.000 1.152 338 A CA 0.086 52.136 52.037 0.021 0.000 0.708 338 A CB -0.464 18.549 19.000 0.022 0.000 0.805 338 A HN 0.565 nan 8.150 nan 0.000 0.460 339 Q N 0.892 120.703 119.800 0.018 0.000 2.313 339 Q HA 0.300 4.645 4.340 0.008 0.000 0.266 339 Q C -2.302 173.707 176.000 0.015 0.000 0.989 339 Q CA -1.931 53.882 55.803 0.016 0.000 0.890 339 Q CB 0.149 28.896 28.738 0.015 0.000 1.200 339 Q HN 0.206 nan 8.270 nan 0.000 0.396 340 P HA -0.075 nan 4.420 nan 0.000 0.264 340 P C 0.187 177.490 177.300 0.006 0.000 1.183 340 P CA 0.291 63.399 63.100 0.012 0.000 0.763 340 P CB 0.628 32.335 31.700 0.012 0.000 0.807 341 T N 1.014 115.569 114.554 0.002 0.000 2.708 341 T HA -0.005 4.350 4.350 0.008 0.000 0.266 341 T C 0.882 175.576 174.700 -0.010 0.000 1.037 341 T CA 1.685 63.781 62.100 -0.008 0.000 1.146 341 T CB -0.110 68.750 68.868 -0.013 0.000 0.865 341 T HN 0.593 nan 8.240 nan 0.000 0.435 342 A N -0.206 122.610 122.820 -0.006 0.000 3.158 342 A HA 0.771 5.096 4.320 0.008 0.000 0.302 342 A C 1.032 178.614 177.584 -0.002 0.000 1.162 342 A CA 0.057 52.090 52.037 -0.007 0.000 0.824 342 A CB 0.167 19.159 19.000 -0.013 0.000 1.322 342 A HN 0.255 nan 8.150 nan 0.000 0.510 343 A N 0.243 123.064 122.820 0.001 0.000 2.067 343 A HA 0.006 4.331 4.320 0.008 0.000 0.219 343 A C 0.922 178.507 177.584 0.001 0.000 1.158 343 A CA 1.528 53.566 52.037 0.003 0.000 0.661 343 A CB -0.118 18.884 19.000 0.005 0.000 0.801 343 A HN 0.518 nan 8.150 nan 0.000 0.452 344 D N 0.076 120.476 120.400 -0.000 0.000 2.434 344 D HA 0.377 5.022 4.640 0.008 0.000 0.232 344 D C 1.066 177.364 176.300 -0.003 0.000 1.166 344 D CA 1.111 55.111 54.000 -0.001 0.000 0.830 344 D CB -0.380 40.420 40.800 0.000 0.000 0.960 344 D HN 0.565 nan 8.370 nan 0.000 0.497 345 G N 0.184 108.981 108.800 -0.004 0.000 2.860 345 G HA2 -0.291 3.674 3.960 0.008 0.000 0.553 345 G HA3 -0.291 3.674 3.960 0.008 0.000 0.553 345 G C 0.798 175.692 174.900 -0.010 0.000 1.439 345 G CA -0.301 44.795 45.100 -0.006 0.000 0.879 345 G HN 0.212 nan 8.290 nan 0.000 0.545 346 V N 0.272 120.178 119.914 -0.013 0.000 2.809 346 V HA -0.073 4.052 4.120 0.008 0.000 0.256 346 V C 2.595 178.677 176.094 -0.020 0.000 1.080 346 V CA 2.970 65.259 62.300 -0.019 0.000 1.102 346 V CB -0.133 31.678 31.823 -0.021 0.000 0.705 346 V HN 0.676 nan 8.190 nan 0.000 0.475 347 Q N -0.227 119.564 119.800 -0.015 0.000 2.137 347 Q HA -0.135 4.210 4.340 0.008 0.000 0.198 347 Q C 2.219 178.213 176.000 -0.011 0.000 0.960 347 Q CA 1.585 57.379 55.803 -0.014 0.000 0.847 347 Q CB -0.330 28.401 28.738 -0.011 0.000 0.915 347 Q HN 0.783 nan 8.270 nan 0.000 0.448 348 E N 0.831 121.027 120.200 -0.008 0.000 2.051 348 E HA -0.188 4.167 4.350 0.008 0.000 0.192 348 E C 2.028 178.625 176.600 -0.005 0.000 0.991 348 E CA 0.877 57.274 56.400 -0.004 0.000 0.799 348 E CB -0.115 29.584 29.700 -0.003 0.000 0.748 348 E HN 0.234 nan 8.360 nan 0.000 0.449 349 L N 1.186 122.402 121.223 -0.012 0.000 2.012 349 L HA -0.156 4.189 4.340 0.008 0.000 0.210 349 L C 2.490 179.348 176.870 -0.020 0.000 1.073 349 L CA 1.545 56.375 54.840 -0.017 0.000 0.748 349 L CB -0.625 41.419 42.059 -0.025 0.000 0.891 349 L HN 0.188 nan 8.230 nan 0.000 0.431 350 L N -0.648 120.558 121.223 -0.028 0.000 2.191 350 L HA -0.141 4.205 4.340 0.008 0.000 0.212 350 L C 2.491 179.350 176.870 -0.018 0.000 1.103 350 L CA 1.025 55.843 54.840 -0.037 0.000 0.769 350 L CB -0.722 41.312 42.059 -0.041 0.000 0.908 350 L HN 0.407 nan 8.230 nan 0.000 0.438 351 A N -1.458 121.359 122.820 -0.006 0.000 2.072 351 A HA -0.096 4.229 4.320 0.008 0.000 0.216 351 A C 0.838 178.434 177.584 0.020 0.000 1.156 351 A CA 0.159 52.200 52.037 0.006 0.000 0.701 351 A CB -0.258 18.745 19.000 0.005 0.000 0.816 351 A HN 0.261 nan 8.150 nan 0.000 0.458 352 D N 0.145 120.558 120.400 0.021 0.000 2.342 352 D HA 0.140 4.785 4.640 0.008 0.000 0.260 352 D C 1.173 177.510 176.300 0.062 0.000 1.278 352 D CA 0.041 54.061 54.000 0.034 0.000 0.910 352 D CB 0.295 41.109 40.800 0.024 0.000 1.079 352 D HN 0.230 nan 8.370 nan 0.000 0.496 353 R N 1.365 121.906 120.500 0.068 0.000 2.152 353 R HA -0.106 4.239 4.340 0.008 0.000 0.232 353 R C 1.933 178.300 176.300 0.112 0.000 1.117 353 R CA 1.606 57.763 56.100 0.095 0.000 0.981 353 R CB -0.092 30.253 30.300 0.074 0.000 0.870 353 R HN 0.560 nan 8.270 nan 0.000 0.451 354 T N -2.518 112.094 114.554 0.096 0.000 3.035 354 T HA 0.043 4.398 4.350 0.008 0.000 0.268 354 T C 1.722 176.506 174.700 0.139 0.000 1.109 354 T CA 0.898 63.072 62.100 0.123 0.000 1.119 354 T CB 0.139 69.067 68.868 0.100 0.000 0.900 354 T HN 0.176 nan 8.240 nan 0.000 0.503 355 A N -1.142 121.729 122.820 0.085 0.000 2.238 355 A HA 0.546 4.872 4.320 0.008 0.000 0.208 355 A C 1.382 179.037 177.584 0.118 0.000 1.177 355 A CA 0.213 52.256 52.037 0.011 0.000 0.804 355 A CB -0.465 18.537 19.000 0.003 0.000 0.823 355 A HN 0.588 nan 8.150 nan 0.000 0.482 356 F N -2.097 117.873 119.950 0.033 0.000 1.752 356 F HA 0.164 4.696 4.527 0.008 0.000 0.241 356 F C 1.439 177.304 175.800 0.107 0.000 1.241 356 F CA 0.553 58.588 58.000 0.058 0.000 1.308 356 F CB -0.319 38.689 39.000 0.013 0.000 1.944 356 F HN 0.055 nan 8.300 nan 0.000 0.212 357 E N 0.826 121.158 120.200 0.220 0.000 2.038 357 E HA -0.172 4.183 4.350 0.008 0.000 0.195 357 E C 0.677 177.293 176.600 0.028 0.000 1.000 357 E CA 2.026 58.489 56.400 0.104 0.000 0.803 357 E CB -0.173 29.615 29.700 0.146 0.000 0.750 357 E HN 0.335 nan 8.360 nan 0.000 0.448 358 D N -0.809 119.633 120.400 0.069 0.000 2.388 358 D HA 0.044 4.689 4.640 0.008 0.000 0.221 358 D C -0.632 175.718 176.300 0.083 0.000 1.133 358 D CA -0.180 53.851 54.000 0.052 0.000 0.831 358 D CB -0.194 40.639 40.800 0.055 0.000 0.962 358 D HN 0.026 nan 8.370 nan 0.000 0.502 359 F N 2.090 122.000 119.950 -0.068 0.000 2.438 359 F HA 0.180 4.713 4.527 0.010 0.000 0.356 359 F C 0.390 176.143 175.800 -0.079 0.000 1.099 359 F CA -1.192 56.771 58.000 -0.062 0.000 1.185 359 F CB 0.806 39.766 39.000 -0.066 0.000 1.115 359 F HN -0.293 nan 8.300 nan 0.000 0.526 360 D N 6.107 126.146 120.400 -0.602 0.000 2.483 360 D HA 0.043 4.688 4.640 0.008 0.000 0.220 360 D C 0.996 176.773 176.300 -0.872 0.000 1.173 360 D CA 0.153 53.825 54.000 -0.547 0.000 0.964 360 D CB 0.747 41.350 40.800 -0.327 0.000 1.046 360 D HN 0.488 nan 8.370 nan 0.000 0.517 361 V N 3.679 123.180 119.914 -0.688 0.000 2.490 361 V HA -0.183 3.942 4.120 0.008 0.000 0.250 361 V C 1.274 177.204 176.094 -0.273 0.000 1.061 361 V CA 1.746 63.759 62.300 -0.479 0.000 1.064 361 V CB 0.012 31.745 31.823 -0.150 0.000 0.670 361 V HN 0.490 nan 8.190 nan 0.000 0.461 362 D N -0.122 120.141 120.400 -0.227 0.000 2.213 362 D HA 0.020 4.665 4.640 0.008 0.000 0.205 362 D C 2.175 178.389 176.300 -0.144 0.000 0.961 362 D CA 1.287 55.200 54.000 -0.144 0.000 0.853 362 D CB -0.117 40.617 40.800 -0.111 0.000 0.967 362 D HN 0.502 nan 8.370 nan 0.000 0.496 363 A N 1.403 124.110 122.820 -0.188 0.000 1.902 363 A HA -0.039 4.286 4.320 0.008 0.000 0.217 363 A C 2.329 179.834 177.584 -0.131 0.000 1.181 363 A CA 2.063 54.011 52.037 -0.147 0.000 0.623 363 A CB -0.637 18.267 19.000 -0.160 0.000 0.818 363 A HN 0.222 nan 8.150 nan 0.000 0.443 364 A N -0.194 122.512 122.820 -0.190 0.000 1.933 364 A HA 0.185 4.511 4.320 0.008 0.000 0.218 364 A C 2.474 180.038 177.584 -0.033 0.000 1.175 364 A CA 1.976 53.965 52.037 -0.081 0.000 0.628 364 A CB -0.946 18.039 19.000 -0.026 0.000 0.814 364 A HN 1.055 nan 8.150 nan 0.000 0.444 365 A N -0.241 122.548 122.820 -0.051 0.000 1.972 365 A HA 0.205 4.530 4.320 0.008 0.000 0.219 365 A C 2.327 179.889 177.584 -0.036 0.000 1.169 365 A CA 1.794 53.815 52.037 -0.027 0.000 0.635 365 A CB -0.769 18.213 19.000 -0.030 0.000 0.810 365 A HN 1.070 nan 8.150 nan 0.000 0.446 366 A N -0.547 122.244 122.820 -0.049 0.000 2.206 366 A HA 0.109 4.434 4.320 0.008 0.000 0.211 366 A C 1.206 178.761 177.584 -0.047 0.000 1.158 366 A CA -0.129 51.880 52.037 -0.046 0.000 0.761 366 A CB -0.201 18.769 19.000 -0.049 0.000 0.801 366 A HN 0.511 nan 8.150 nan 0.000 0.473 367 R N 0.407 120.878 120.500 -0.048 0.000 2.401 367 R HA 0.345 4.691 4.340 0.008 0.000 0.299 367 R C 0.678 176.932 176.300 -0.076 0.000 1.064 367 R CA 0.273 56.341 56.100 -0.054 0.000 1.000 367 R CB 0.598 30.870 30.300 -0.046 0.000 0.973 367 R HN 0.316 nan 8.270 nan 0.000 0.438 368 G N 2.276 111.027 108.800 -0.082 0.000 2.467 368 G HA2 0.095 4.060 3.960 0.008 0.000 0.257 368 G HA3 0.095 4.060 3.960 0.008 0.000 0.257 368 G C 0.843 175.625 174.900 -0.196 0.000 1.227 368 G CA -0.652 44.379 45.100 -0.116 0.000 0.835 368 G HN 0.480 nan 8.290 nan 0.000 0.556 369 M N 1.845 121.240 119.600 -0.342 0.000 2.506 369 M HA 0.132 4.617 4.480 0.008 0.000 0.260 369 M C 2.116 178.094 176.300 -0.538 0.000 1.104 369 M CA 0.559 55.457 55.300 -0.669 0.000 1.112 369 M CB -1.038 30.684 32.600 -1.463 0.000 1.401 369 M HN 1.174 nan 8.290 nan 0.000 0.473 370 A N 0.184 122.859 122.820 -0.242 0.000 2.832 370 A HA -0.226 4.099 4.320 0.008 0.000 0.280 370 A C 0.903 178.553 177.584 0.111 0.000 1.464 370 A CA 0.771 52.780 52.037 -0.046 0.000 0.804 370 A CB -2.595 16.399 19.000 -0.010 0.000 1.020 370 A HN 0.372 nan 8.150 nan 0.000 0.563 371 F N -0.087 119.889 119.950 0.043 0.000 2.259 371 F HA 0.006 4.539 4.527 0.010 0.000 0.298 371 F C 2.207 178.046 175.800 0.065 0.000 1.088 371 F CA 1.212 59.243 58.000 0.052 0.000 1.358 371 F CB -0.316 38.704 39.000 0.034 0.000 1.040 371 F HN 0.400 nan 8.300 nan 0.000 0.505 372 E N 0.091 120.429 120.200 0.230 0.000 2.106 372 E HA -0.176 4.179 4.350 0.008 0.000 0.192 372 E C 2.353 179.037 176.600 0.141 0.000 0.984 372 E CA 0.570 57.063 56.400 0.155 0.000 0.806 372 E CB -0.366 29.398 29.700 0.107 0.000 0.750 372 E HN 0.350 nan 8.360 nan 0.000 0.458 373 R N 0.634 121.215 120.500 0.135 0.000 2.073 373 R HA -0.142 4.203 4.340 0.008 0.000 0.234 373 R C 2.462 178.864 176.300 0.169 0.000 1.134 373 R CA 1.076 57.251 56.100 0.125 0.000 0.952 373 R CB -0.310 30.051 30.300 0.101 0.000 0.850 373 R HN 0.109 nan 8.270 nan 0.000 0.433 374 L N 1.010 122.360 121.223 0.213 0.000 2.046 374 L HA -0.140 4.205 4.340 0.008 0.000 0.208 374 L C 1.592 178.651 176.870 0.316 0.000 1.077 374 L CA 2.239 57.245 54.840 0.277 0.000 0.747 374 L CB -0.606 41.630 42.059 0.294 0.000 0.896 374 L HN 0.198 nan 8.230 nan 0.000 0.432 375 D N -1.685 118.863 120.400 0.247 0.000 2.224 375 D HA -0.210 4.435 4.640 0.008 0.000 0.205 375 D C 2.116 178.515 176.300 0.165 0.000 0.965 375 D CA 0.641 54.777 54.000 0.226 0.000 0.852 375 D CB 0.104 41.006 40.800 0.170 0.000 0.947 375 D HN 0.378 nan 8.370 nan 0.000 0.494 376 Q N -0.129 119.754 119.800 0.138 0.000 2.172 376 Q HA 0.043 4.388 4.340 0.008 0.000 0.200 376 Q C 1.986 178.051 176.000 0.109 0.000 0.964 376 Q CA 0.933 56.789 55.803 0.089 0.000 0.855 376 Q CB -0.246 28.535 28.738 0.072 0.000 0.918 376 Q HN 0.381 nan 8.270 nan 0.000 0.444 377 L N -0.411 120.929 121.223 0.194 0.000 2.083 377 L HA -0.150 4.195 4.340 0.008 0.000 0.209 377 L C 2.272 179.361 176.870 0.365 0.000 1.083 377 L CA 1.128 56.138 54.840 0.283 0.000 0.752 377 L CB -0.665 41.618 42.059 0.374 0.000 0.899 377 L HN 0.269 nan 8.230 nan 0.000 0.433 378 A N -0.606 122.375 122.820 0.269 0.000 1.930 378 A HA -0.237 4.088 4.320 0.008 0.000 0.217 378 A C 2.217 179.616 177.584 -0.308 0.000 1.175 378 A CA 1.696 53.632 52.037 -0.168 0.000 0.627 378 A CB -0.394 18.453 19.000 -0.254 0.000 0.815 378 A HN 0.347 nan 8.150 nan 0.000 0.443 379 M N 0.247 119.750 119.600 -0.162 0.000 2.099 379 M HA -0.117 4.368 4.480 0.008 0.000 0.262 379 M C 1.140 177.329 176.300 -0.185 0.000 1.067 379 M CA 2.069 57.243 55.300 -0.211 0.000 1.124 379 M CB -0.478 32.063 32.600 -0.099 0.000 1.353 379 M HN 0.336 nan 8.290 nan 0.000 0.410 380 D N -0.883 119.459 120.400 -0.097 0.000 2.117 380 D HA -0.184 4.461 4.640 0.008 0.000 0.197 380 D C 2.071 178.264 176.300 -0.179 0.000 0.987 380 D CA 1.277 55.204 54.000 -0.122 0.000 0.829 380 D CB -0.598 40.139 40.800 -0.105 0.000 0.961 380 D HN 0.504 nan 8.370 nan 0.000 0.460 381 H N -0.040 119.001 119.070 -0.049 0.000 2.353 381 H HA -0.086 4.475 4.556 0.009 0.000 0.300 381 H C 2.215 177.445 175.328 -0.162 0.000 1.090 381 H CA 0.770 56.804 56.048 -0.024 0.000 1.327 381 H CB -0.307 29.541 29.762 0.143 0.000 1.383 381 H HN 0.111 nan 8.280 nan 0.000 0.508 382 L N 1.007 122.030 121.223 -0.333 0.000 2.046 382 L HA -0.128 4.218 4.340 0.008 0.000 0.208 382 L C 2.029 178.743 176.870 -0.260 0.000 1.077 382 L CA 1.430 55.973 54.840 -0.496 0.000 0.747 382 L CB -0.682 40.812 42.059 -0.941 0.000 0.896 382 L HN 0.132 nan 8.230 nan 0.000 0.432 383 L N -0.282 120.810 121.223 -0.219 0.000 2.599 383 L HA 0.221 4.566 4.340 0.008 0.000 0.230 383 L C 1.405 178.215 176.870 -0.099 0.000 1.141 383 L CA 0.473 55.223 54.840 -0.149 0.000 0.877 383 L CB -0.823 41.155 42.059 -0.136 0.000 1.009 383 L HN 0.555 nan 8.230 nan 0.000 0.447 384 G N 0.664 109.414 108.800 -0.084 0.000 2.221 384 G HA2 -0.301 3.664 3.960 0.008 0.000 0.265 384 G HA3 -0.301 3.664 3.960 0.008 0.000 0.265 384 G C 0.490 175.351 174.900 -0.064 0.000 1.041 384 G CA 0.280 45.352 45.100 -0.048 0.000 0.807 384 G HN 0.486 nan 8.290 nan 0.000 0.502 385 A N -0.501 122.261 122.820 -0.097 0.000 2.833 385 A HA 0.790 5.115 4.320 0.008 0.000 0.293 385 A C 0.827 178.340 177.584 -0.118 0.000 1.338 385 A CA 1.070 53.055 52.037 -0.087 0.000 0.959 385 A CB 0.152 19.104 19.000 -0.080 0.000 1.094 385 A HN 0.959 nan 8.150 nan 0.000 0.569 386 R N 0.000 120.409 120.500 -0.152 0.000 2.786 386 R HA 0.000 4.345 4.340 0.008 0.000 0.208 386 R CA 0.000 55.962 56.100 -0.229 0.000 0.921 386 R CB 0.000 30.028 30.300 -0.454 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535