REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fky_1_G DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.306 176.300 0.010 0.000 0.893 21 R CA 0.000 56.107 56.100 0.012 0.000 0.921 21 R CB 0.000 30.306 30.300 0.010 0.000 0.687 22 G N 0.224 109.031 108.800 0.013 0.000 2.258 22 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.233 22 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.233 22 G C 0.268 175.174 174.900 0.011 0.000 1.006 22 G CA 0.261 45.367 45.100 0.010 0.000 0.620 22 G HN 0.353 nan 8.290 nan 0.000 0.511 23 R N -0.345 120.162 120.500 0.012 0.000 2.553 23 R HA 0.754 5.093 4.340 -0.002 0.000 0.263 23 R C -0.223 176.091 176.300 0.023 0.000 1.066 23 R CA -0.694 55.413 56.100 0.012 0.000 1.135 23 R CB 0.732 31.036 30.300 0.007 0.000 1.148 23 R HN 0.141 nan 8.270 nan 0.000 0.558 24 I N 1.615 122.199 120.570 0.023 0.000 2.569 24 I HA 0.385 4.553 4.170 -0.002 0.000 0.296 24 I C -0.334 175.814 176.117 0.050 0.000 1.028 24 I CA -0.949 60.376 61.300 0.041 0.000 1.082 24 I CB 1.917 39.938 38.000 0.035 0.000 1.264 24 I HN 0.474 nan 8.210 nan 0.000 0.429 25 I N 4.454 125.072 120.570 0.079 0.000 2.354 25 I HA 0.591 4.760 4.170 -0.002 0.000 0.292 25 I C 0.090 176.292 176.117 0.142 0.000 0.989 25 I CA -0.716 60.644 61.300 0.100 0.000 1.188 25 I CB 1.818 39.885 38.000 0.112 0.000 1.342 25 I HN 0.600 nan 8.210 nan 0.000 0.457 26 A N 4.886 127.805 122.820 0.164 0.000 2.273 26 A HA 0.549 4.867 4.320 -0.002 0.000 0.315 26 A C -0.512 177.285 177.584 0.355 0.000 1.256 26 A CA -0.485 51.695 52.037 0.237 0.000 0.851 26 A CB 0.885 20.036 19.000 0.252 0.000 1.172 26 A HN 0.696 nan 8.150 nan 0.000 0.508 27 E N 1.853 122.248 120.200 0.325 0.000 2.167 27 E HA 0.436 4.784 4.350 -0.002 0.000 0.284 27 E C -1.571 175.254 176.600 0.374 0.000 1.016 27 E CA -0.031 56.582 56.400 0.355 0.000 0.817 27 E CB 0.226 30.085 29.700 0.265 0.000 1.080 27 E HN 0.490 nan 8.360 nan 0.000 0.397 28 Y N 3.033 123.514 120.300 0.301 0.000 2.327 28 Y HA 0.352 4.901 4.550 -0.003 0.000 0.336 28 Y C -0.170 175.843 175.900 0.189 0.000 1.035 28 Y CA -0.666 57.623 58.100 0.315 0.000 1.165 28 Y CB 1.138 39.916 38.460 0.530 0.000 1.181 28 Y HN 0.238 nan 8.280 nan 0.000 0.494 29 V N 4.833 124.822 119.914 0.125 0.000 2.495 29 V HA 0.483 4.602 4.120 -0.002 0.000 0.298 29 V C -0.775 175.352 176.094 0.054 0.000 1.031 29 V CA -0.985 61.218 62.300 -0.162 0.000 0.871 29 V CB 0.948 32.455 31.823 -0.526 0.000 0.988 29 V HN 0.849 nan 8.190 nan 0.000 0.432 30 W N 4.242 125.392 121.300 -0.250 0.000 3.039 30 W HA 0.873 5.531 4.660 -0.003 0.000 0.354 30 W C -1.685 174.611 176.519 -0.371 0.000 1.206 30 W CA -1.221 55.960 57.345 -0.272 0.000 1.134 30 W CB 0.996 30.314 29.460 -0.237 0.000 1.493 30 W HN 0.359 nan 8.180 nan 0.000 0.591 31 I N 3.102 123.552 120.570 -0.201 0.000 2.392 31 I HA 0.221 4.390 4.170 -0.002 0.000 0.295 31 I C -0.012 175.976 176.117 -0.214 0.000 0.985 31 I CA -0.751 60.279 61.300 -0.450 0.000 1.221 31 I CB 1.040 38.615 38.000 -0.709 0.000 1.366 31 I HN 0.516 nan 8.210 nan 0.000 0.467 32 D N 4.242 124.441 120.400 -0.335 0.000 2.539 32 D HA 0.190 4.828 4.640 -0.002 0.000 0.280 32 D C 0.971 176.901 176.300 -0.615 0.000 1.208 32 D CA -0.647 53.172 54.000 -0.302 0.000 1.088 32 D CB 0.781 41.398 40.800 -0.305 0.000 1.149 32 D HN 0.567 nan 8.370 nan 0.000 0.596 33 G N -1.732 106.591 108.800 -0.795 0.000 3.141 33 G HA2 0.190 4.148 3.960 -0.002 0.000 0.218 33 G HA3 0.190 4.148 3.960 -0.002 0.000 0.218 33 G C 0.732 175.143 174.900 -0.817 0.000 1.170 33 G CA 0.806 44.927 45.100 -1.631 0.000 0.769 33 G HN 0.757 nan 8.290 nan 0.000 0.546 34 T N -3.562 110.714 114.554 -0.463 0.000 2.780 34 T HA 0.527 4.876 4.350 -0.002 0.000 0.263 34 T C 1.294 175.886 174.700 -0.179 0.000 0.993 34 T CA 0.208 62.168 62.100 -0.233 0.000 1.010 34 T CB 1.502 70.276 68.868 -0.157 0.000 1.642 34 T HN 0.058 nan 8.240 nan 0.000 0.587 35 G N 0.562 109.321 108.800 -0.068 0.000 3.591 35 G HA2 0.381 4.340 3.960 -0.002 0.000 0.282 35 G HA3 0.381 4.340 3.960 -0.002 0.000 0.282 35 G C -0.309 174.609 174.900 0.030 0.000 1.238 35 G CA -0.586 44.523 45.100 0.015 0.000 0.993 35 G HN 0.659 nan 8.290 nan 0.000 0.542 36 N N -0.663 117.978 118.700 -0.098 0.000 2.453 36 N HA 0.608 5.347 4.740 -0.002 0.000 0.290 36 N C -0.689 174.664 175.510 -0.262 0.000 1.250 36 N CA -0.833 52.127 53.050 -0.149 0.000 0.815 36 N CB 1.666 40.018 38.487 -0.225 0.000 1.381 36 N HN -0.209 nan 8.380 nan 0.000 0.510 37 L N 1.049 122.107 121.223 -0.275 0.000 2.399 37 L HA 0.516 4.855 4.340 -0.002 0.000 0.266 37 L C 0.417 176.955 176.870 -0.554 0.000 1.114 37 L CA -0.068 54.548 54.840 -0.372 0.000 0.804 37 L CB 0.251 42.238 42.059 -0.120 0.000 1.146 37 L HN 0.497 nan 8.230 nan 0.000 0.451 38 R N 0.956 120.892 120.500 -0.941 0.000 2.837 38 R HA 0.745 5.083 4.340 -0.002 0.000 0.271 38 R C -0.803 174.701 176.300 -1.327 0.000 0.993 38 R CA -0.637 54.757 56.100 -1.177 0.000 0.931 38 R CB 2.241 31.559 30.300 -1.637 0.000 1.206 38 R HN 0.796 nan 8.270 nan 0.000 0.474 39 S N 0.021 115.198 115.700 -0.871 0.000 2.565 39 S HA 0.658 5.126 4.470 -0.002 0.000 0.269 39 S C -1.263 173.265 174.600 -0.120 0.000 1.153 39 S CA -0.997 56.923 58.200 -0.465 0.000 0.835 39 S CB 2.612 65.695 63.200 -0.195 0.000 1.122 39 S HN 0.629 nan 8.310 nan 0.000 0.462 40 K N 0.308 120.790 120.400 0.137 0.000 2.522 40 K HA 0.816 5.134 4.320 -0.002 0.000 0.275 40 K C -0.353 176.464 176.600 0.363 0.000 1.006 40 K CA -1.184 55.209 56.287 0.177 0.000 0.890 40 K CB 1.541 34.086 32.500 0.075 0.000 1.475 40 K HN 0.877 nan 8.250 nan 0.000 0.441 41 G N 0.728 109.745 108.800 0.362 0.000 2.453 41 G HA2 0.675 4.634 3.960 -0.002 0.000 0.323 41 G HA3 0.675 4.634 3.960 -0.002 0.000 0.323 41 G C -1.209 173.890 174.900 0.331 0.000 1.198 41 G CA -1.057 44.264 45.100 0.369 0.000 0.959 41 G HN 0.717 nan 8.290 nan 0.000 0.482 42 R N -0.225 120.360 120.500 0.142 0.000 2.673 42 R HA 0.619 4.957 4.340 -0.002 0.000 0.281 42 R C -0.926 175.343 176.300 -0.053 0.000 0.991 42 R CA -0.730 55.313 56.100 -0.095 0.000 0.896 42 R CB 1.237 31.162 30.300 -0.626 0.000 1.201 42 R HN 0.361 nan 8.270 nan 0.000 0.457 43 T N 3.563 118.084 114.554 -0.054 0.000 2.901 43 T HA 0.293 4.642 4.350 -0.002 0.000 0.301 43 T C 0.179 174.838 174.700 -0.069 0.000 1.012 43 T CA -0.222 61.858 62.100 -0.034 0.000 1.135 43 T CB 0.439 69.294 68.868 -0.021 0.000 0.936 43 T HN 0.292 nan 8.240 nan 0.000 0.539 44 L N 2.750 123.950 121.223 -0.038 0.000 2.341 44 L HA 0.460 4.799 4.340 -0.002 0.000 0.267 44 L C 1.251 178.102 176.870 -0.031 0.000 1.009 44 L CA -1.186 53.625 54.840 -0.048 0.000 0.819 44 L CB 1.763 43.800 42.059 -0.036 0.000 1.323 44 L HN 0.472 nan 8.230 nan 0.000 0.425 45 K N 1.093 121.471 120.400 -0.036 0.000 2.211 45 K HA -0.025 4.293 4.320 -0.002 0.000 0.203 45 K C 0.327 176.918 176.600 -0.016 0.000 1.050 45 K CA 1.052 57.324 56.287 -0.025 0.000 0.945 45 K CB 0.102 32.584 32.500 -0.029 0.000 0.732 45 K HN 0.503 nan 8.250 nan 0.000 0.451 46 K N 0.501 120.891 120.400 -0.017 0.000 2.532 46 K HA 0.186 4.504 4.320 -0.002 0.000 0.265 46 K C -0.809 175.786 176.600 -0.008 0.000 0.948 46 K CA -0.774 55.506 56.287 -0.011 0.000 0.842 46 K CB 2.159 34.650 32.500 -0.015 0.000 1.392 46 K HN -0.209 nan 8.250 nan 0.000 0.436 47 R N 3.266 123.768 120.500 0.003 0.000 2.583 47 R HA -0.004 4.334 4.340 -0.002 0.000 0.274 47 R C -0.250 176.048 176.300 -0.004 0.000 0.998 47 R CA 0.030 56.138 56.100 0.013 0.000 1.081 47 R CB 0.223 30.537 30.300 0.023 0.000 0.940 47 R HN 0.453 nan 8.270 nan 0.000 0.413 48 I N 4.368 124.932 120.570 -0.010 0.000 2.396 48 I HA 0.078 4.246 4.170 -0.002 0.000 0.292 48 I C 1.334 177.451 176.117 0.000 0.000 0.999 48 I CA 0.081 61.337 61.300 -0.073 0.000 1.310 48 I CB 1.538 39.399 38.000 -0.232 0.000 1.404 48 I HN 0.815 nan 8.210 nan 0.000 0.496 49 T N -0.191 114.356 114.554 -0.011 0.000 3.058 49 T HA 0.219 4.567 4.350 -0.002 0.000 0.278 49 T C 0.331 175.088 174.700 0.095 0.000 0.974 49 T CA -0.182 61.959 62.100 0.069 0.000 0.893 49 T CB 0.123 69.013 68.868 0.037 0.000 1.138 49 T HN 0.623 nan 8.240 nan 0.000 0.529 50 S N 0.222 115.930 115.700 0.012 0.000 2.552 50 S HA 0.450 4.918 4.470 -0.002 0.000 0.272 50 S C 0.622 175.166 174.600 -0.093 0.000 1.150 50 S CA -0.954 57.278 58.200 0.053 0.000 0.849 50 S CB 0.439 63.662 63.200 0.038 0.000 1.113 50 S HN 0.146 nan 8.310 nan 0.000 0.458 51 I N 0.871 121.453 120.570 0.021 0.000 2.300 51 I HA -0.194 3.975 4.170 -0.002 0.000 0.252 51 I C 1.583 177.649 176.117 -0.085 0.000 1.119 51 I CA 1.414 62.677 61.300 -0.062 0.000 1.384 51 I CB -0.692 37.347 38.000 0.065 0.000 1.062 51 I HN 0.634 nan 8.210 nan 0.000 0.426 52 D N 1.081 121.453 120.400 -0.046 0.000 2.218 52 D HA -0.172 4.467 4.640 -0.002 0.000 0.204 52 D C 2.189 178.456 176.300 -0.054 0.000 0.976 52 D CA 1.153 55.131 54.000 -0.037 0.000 0.853 52 D CB -0.178 40.609 40.800 -0.020 0.000 0.939 52 D HN 0.575 nan 8.370 nan 0.000 0.481 53 Q N -0.199 119.548 119.800 -0.088 0.000 2.378 53 Q HA 0.086 4.425 4.340 -0.002 0.000 0.205 53 Q C 0.500 176.445 176.000 -0.091 0.000 0.954 53 Q CA 0.163 55.913 55.803 -0.089 0.000 0.901 53 Q CB 0.331 29.006 28.738 -0.105 0.000 0.981 53 Q HN 0.259 nan 8.270 nan 0.000 0.483 54 L N 3.676 124.832 121.223 -0.111 0.000 2.313 54 L HA 0.227 4.566 4.340 -0.002 0.000 0.282 54 L C -1.945 174.942 176.870 0.028 0.000 1.092 54 L CA -1.868 52.939 54.840 -0.056 0.000 0.831 54 L CB 0.164 42.150 42.059 -0.123 0.000 1.159 54 L HN -0.037 nan 8.230 nan 0.000 0.442 55 P HA 0.114 nan 4.420 nan 0.000 0.275 55 P C -0.334 177.055 177.300 0.149 0.000 1.228 55 P CA -0.437 62.690 63.100 0.046 0.000 0.786 55 P CB 0.931 32.597 31.700 -0.057 0.000 0.927 56 E N 0.375 120.650 120.200 0.125 0.000 2.428 56 E HA 0.092 4.441 4.350 -0.002 0.000 0.257 56 E C -0.719 176.036 176.600 0.258 0.000 1.197 56 E CA 0.422 56.946 56.400 0.207 0.000 0.974 56 E CB 0.322 30.117 29.700 0.158 0.000 0.976 56 E HN 0.431 nan 8.360 nan 0.000 0.463 57 W N 0.522 121.846 121.300 0.040 0.000 2.871 57 W HA 0.269 4.928 4.660 -0.003 0.000 0.416 57 W C -1.495 174.938 176.519 -0.143 0.000 1.108 57 W CA -0.406 56.869 57.345 -0.116 0.000 1.179 57 W CB 0.440 29.683 29.460 -0.361 0.000 1.479 57 W HN 0.698 nan 8.180 nan 0.000 0.598 58 N N 0.646 119.152 118.700 -0.325 0.000 3.116 58 N HA 0.607 5.346 4.740 -0.002 0.000 0.244 58 N C -1.524 173.584 175.510 -0.670 0.000 1.485 58 N CA -0.370 52.323 53.050 -0.595 0.000 0.884 58 N CB 2.597 40.617 38.487 -0.779 0.000 1.415 58 N HN 0.470 nan 8.380 nan 0.000 0.524 59 F N -2.209 117.313 119.950 -0.713 0.000 2.817 59 F HA 0.455 4.981 4.527 -0.002 0.000 0.317 59 F C -1.394 174.182 175.800 -0.373 0.000 1.168 59 F CA -1.083 56.579 58.000 -0.563 0.000 0.911 59 F CB 0.748 39.359 39.000 -0.648 0.000 1.337 59 F HN 0.292 nan 8.300 nan 0.000 0.464 60 D N 1.038 121.403 120.400 -0.059 0.000 2.435 60 D HA 0.250 4.889 4.640 -0.002 0.000 0.230 60 D C 1.307 177.607 176.300 -0.001 0.000 1.215 60 D CA 0.341 54.281 54.000 -0.100 0.000 0.947 60 D CB 1.045 41.834 40.800 -0.018 0.000 1.048 60 D HN 0.873 nan 8.370 nan 0.000 0.512 61 G N 2.321 110.961 108.800 -0.266 0.000 2.501 61 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 61 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 61 G C 1.452 176.371 174.900 0.031 0.000 1.114 61 G CA 1.027 46.072 45.100 -0.091 0.000 0.757 61 G HN 0.539 nan 8.290 nan 0.000 0.559 62 S N -0.037 115.653 115.700 -0.018 0.000 2.461 62 S HA 0.033 4.502 4.470 -0.002 0.000 0.228 62 S C 2.113 176.725 174.600 0.020 0.000 1.005 62 S CA 1.277 59.471 58.200 -0.009 0.000 0.942 62 S CB -0.082 63.099 63.200 -0.032 0.000 0.776 62 S HN 0.143 nan 8.310 nan 0.000 0.514 63 S N 1.344 117.074 115.700 0.050 0.000 2.593 63 S HA 0.102 4.570 4.470 -0.002 0.000 0.217 63 S C 1.341 175.967 174.600 0.043 0.000 0.966 63 S CA 0.735 58.961 58.200 0.043 0.000 0.914 63 S CB 0.145 63.376 63.200 0.051 0.000 0.776 63 S HN 0.910 nan 8.310 nan 0.000 0.523 64 T N -1.544 113.058 114.554 0.079 0.000 3.170 64 T HA 0.272 4.620 4.350 -0.002 0.000 0.288 64 T C 0.228 174.910 174.700 -0.030 0.000 0.992 64 T CA -0.365 61.755 62.100 0.034 0.000 0.909 64 T CB -0.217 68.730 68.868 0.132 0.000 1.133 64 T HN 0.119 nan 8.240 nan 0.000 0.530 65 N N 1.686 120.381 118.700 -0.009 0.000 2.756 65 N HA -0.170 4.568 4.740 -0.002 0.000 0.248 65 N C 0.268 175.785 175.510 0.012 0.000 1.062 65 N CA 1.014 54.050 53.050 -0.024 0.000 0.696 65 N CB -1.386 37.047 38.487 -0.089 0.000 0.946 65 N HN 0.838 nan 8.380 nan 0.000 0.548 66 Q N -1.859 117.997 119.800 0.092 0.000 2.143 66 Q HA 0.471 4.809 4.340 -0.002 0.000 0.242 66 Q C 0.106 176.167 176.000 0.101 0.000 0.790 66 Q CA 0.555 56.479 55.803 0.202 0.000 0.954 66 Q CB 1.130 29.996 28.738 0.214 0.000 1.155 66 Q HN 0.436 nan 8.270 nan 0.000 0.474 67 A N 0.870 123.701 122.820 0.018 0.000 2.569 67 A HA 0.625 4.944 4.320 -0.002 0.000 0.290 67 A C -2.454 175.071 177.584 -0.099 0.000 1.136 67 A CA -1.112 50.885 52.037 -0.067 0.000 0.710 67 A CB 0.932 19.855 19.000 -0.127 0.000 1.303 67 A HN -0.134 nan 8.150 nan 0.000 0.413 68 P HA 0.257 nan 4.420 nan 0.000 0.238 68 P C 0.667 177.821 177.300 -0.243 0.000 1.183 68 P CA 1.170 64.113 63.100 -0.262 0.000 0.813 68 P CB 0.755 32.157 31.700 -0.497 0.000 0.944 69 G N 0.003 108.655 108.800 -0.247 0.000 2.151 69 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.156 69 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.156 69 G C -0.192 174.746 174.900 0.063 0.000 1.017 69 G CA -0.120 44.949 45.100 -0.053 0.000 0.686 69 G HN 0.675 nan 8.290 nan 0.000 0.503 74 I N 2.159 122.250 120.570 -0.800 0.000 2.607 74 I HA 0.491 4.659 4.170 -0.002 0.000 0.305 74 I C -0.468 175.113 176.117 -0.893 0.000 0.995 74 I CA -0.652 60.192 61.300 -0.760 0.000 1.148 74 I CB 1.191 38.685 38.000 -0.843 0.000 1.323 74 I HN 0.174 nan 8.210 nan 0.000 0.461 75 Y N 4.257 124.352 120.300 -0.342 0.000 2.420 75 Y HA 0.614 5.163 4.550 -0.003 0.000 0.334 75 Y C -0.481 175.394 175.900 -0.041 0.000 1.094 75 Y CA -0.655 57.345 58.100 -0.168 0.000 1.126 75 Y CB 1.215 39.636 38.460 -0.065 0.000 1.217 75 Y HN 0.204 nan 8.280 nan 0.000 0.462 76 L N 3.697 125.009 121.223 0.147 0.000 2.294 76 L HA 0.460 4.799 4.340 -0.002 0.000 0.283 76 L C -0.571 176.472 176.870 0.288 0.000 1.015 76 L CA -0.587 54.375 54.840 0.204 0.000 0.831 76 L CB 0.991 43.166 42.059 0.193 0.000 1.217 76 L HN 0.467 nan 8.230 nan 0.000 0.420 77 K N 4.858 125.419 120.400 0.269 0.000 2.281 77 K HA 0.360 4.678 4.320 -0.002 0.000 0.272 77 K C -2.400 174.307 176.600 0.178 0.000 1.048 77 K CA -1.771 54.627 56.287 0.186 0.000 0.898 77 K CB 1.158 33.695 32.500 0.061 0.000 1.128 77 K HN 0.159 nan 8.250 nan 0.000 0.460 78 P HA -0.116 nan 4.420 nan 0.000 0.262 78 P C -0.062 177.281 177.300 0.071 0.000 1.182 78 P CA 0.154 63.286 63.100 0.055 0.000 0.761 78 P CB 0.862 32.565 31.700 0.005 0.000 0.795 79 V N 2.119 122.081 119.914 0.080 0.000 3.251 79 V HA 0.440 4.559 4.120 -0.002 0.000 0.239 79 V C 0.478 176.628 176.094 0.093 0.000 1.332 79 V CA 1.227 63.591 62.300 0.107 0.000 1.224 79 V CB 0.487 32.397 31.823 0.146 0.000 1.004 79 V HN 0.671 nan 8.190 nan 0.000 0.464 80 A N -0.072 122.795 122.820 0.079 0.000 2.606 80 A HA 0.822 5.141 4.320 -0.002 0.000 0.293 80 A C -1.757 175.800 177.584 -0.045 0.000 1.082 80 A CA -0.407 51.617 52.037 -0.021 0.000 0.685 80 A CB 1.707 20.703 19.000 -0.006 0.000 1.284 80 A HN 0.584 nan 8.150 nan 0.000 0.408 81 Y N -1.318 118.677 120.300 -0.508 0.000 2.571 81 Y HA 0.867 5.415 4.550 -0.003 0.000 0.341 81 Y C -1.638 173.865 175.900 -0.660 0.000 1.076 81 Y CA -1.671 56.195 58.100 -0.390 0.000 1.029 81 Y CB 0.847 39.202 38.460 -0.174 0.000 1.308 81 Y HN 0.710 nan 8.280 nan 0.000 0.461 82 Y N 0.054 120.364 120.300 0.017 0.000 2.655 82 Y HA 0.663 5.210 4.550 -0.004 0.000 0.336 82 Y C -2.768 173.212 175.900 0.135 0.000 1.154 82 Y CA -2.996 55.093 58.100 -0.017 0.000 1.055 82 Y CB 1.815 40.336 38.460 0.102 0.000 1.295 82 Y HN 0.383 nan 8.280 nan 0.000 0.465 83 P HA -0.012 nan 4.420 nan 0.000 0.268 83 P C -0.722 176.831 177.300 0.422 0.000 1.205 83 P CA 0.061 63.320 63.100 0.265 0.000 0.771 83 P CB 0.590 32.289 31.700 -0.002 0.000 0.858 84 D N 4.424 125.059 120.400 0.392 0.000 2.336 84 D HA 0.075 4.713 4.640 -0.002 0.000 0.249 84 D C -1.535 174.799 176.300 0.056 0.000 1.213 84 D CA -1.968 52.225 54.000 0.322 0.000 0.870 84 D CB 0.762 41.751 40.800 0.316 0.000 1.076 84 D HN 0.136 nan 8.370 nan 0.000 0.483 85 P HA -0.047 nan 4.420 nan 0.000 0.226 85 P C 0.811 177.558 177.300 -0.922 0.000 1.153 85 P CA 0.833 63.344 63.100 -0.981 0.000 0.777 85 P CB 0.081 30.948 31.700 -1.389 0.000 0.794 86 F N -0.550 119.270 119.950 -0.216 0.000 2.243 86 F HA 0.173 4.700 4.527 -0.001 0.000 0.287 86 F C 2.491 178.241 175.800 -0.083 0.000 1.067 86 F CA 0.623 58.542 58.000 -0.136 0.000 1.304 86 F CB -0.881 38.089 39.000 -0.051 0.000 1.087 86 F HN -0.336 nan 8.300 nan 0.000 0.513 87 R N 0.502 121.113 120.500 0.185 0.000 2.189 87 R HA 0.043 4.381 4.340 -0.002 0.000 0.218 87 R C 0.619 176.953 176.300 0.057 0.000 1.074 87 R CA 0.303 56.476 56.100 0.122 0.000 0.991 87 R CB -0.229 30.166 30.300 0.159 0.000 0.883 87 R HN 0.269 nan 8.270 nan 0.000 0.457 88 R N -1.673 118.833 120.500 0.009 0.000 3.596 88 R HA -0.284 4.054 4.340 -0.002 0.000 0.573 88 R C 0.866 177.242 176.300 0.126 0.000 0.241 88 R CA 0.964 57.078 56.100 0.024 0.000 1.773 88 R CB -1.549 28.694 30.300 -0.096 0.000 0.930 88 R HN 0.495 nan 8.270 nan 0.000 0.597 89 G N -0.036 108.849 108.800 0.142 0.000 2.574 89 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.282 89 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.282 89 G C -0.055 174.925 174.900 0.133 0.000 1.257 89 G CA 0.686 45.856 45.100 0.117 0.000 0.956 89 G HN 0.720 nan 8.290 nan 0.000 0.560 90 D N 1.878 122.338 120.400 0.100 0.000 2.319 90 D HA 0.099 4.738 4.640 -0.002 0.000 0.230 90 D C 0.937 177.308 176.300 0.118 0.000 1.094 90 D CA 0.023 54.081 54.000 0.097 0.000 0.856 90 D CB -0.283 40.558 40.800 0.068 0.000 0.915 90 D HN 0.293 nan 8.370 nan 0.000 0.517 91 N N 1.185 119.967 118.700 0.138 0.000 2.503 91 N HA 0.205 4.943 4.740 -0.002 0.000 0.267 91 N C 0.289 175.923 175.510 0.207 0.000 1.214 91 N CA -0.004 53.140 53.050 0.156 0.000 0.959 91 N CB 1.891 40.469 38.487 0.151 0.000 1.142 91 N HN 0.191 nan 8.380 nan 0.000 0.455 92 I N -1.523 119.180 120.570 0.221 0.000 2.969 92 I HA 0.457 4.625 4.170 -0.002 0.000 0.307 92 I C -1.446 174.845 176.117 0.289 0.000 1.149 92 I CA -0.783 60.681 61.300 0.274 0.000 1.008 92 I CB 2.140 40.306 38.000 0.276 0.000 1.232 92 I HN 0.030 nan 8.210 nan 0.000 0.435 93 V N 5.684 125.805 119.914 0.345 0.000 2.459 93 V HA 0.455 4.574 4.120 -0.002 0.000 0.295 93 V C -0.198 176.037 176.094 0.236 0.000 1.029 93 V CA -0.572 61.910 62.300 0.304 0.000 0.874 93 V CB 1.644 33.715 31.823 0.414 0.000 0.985 93 V HN 0.523 nan 8.190 nan 0.000 0.438 94 V N 5.923 125.870 119.914 0.056 0.000 2.378 94 V HA 0.357 4.476 4.120 -0.002 0.000 0.288 94 V C -0.280 175.769 176.094 -0.074 0.000 1.016 94 V CA -0.608 61.640 62.300 -0.086 0.000 0.840 94 V CB 1.578 33.075 31.823 -0.543 0.000 0.994 94 V HN 0.677 nan 8.190 nan 0.000 0.431 95 L N 5.760 127.017 121.223 0.057 0.000 2.369 95 L HA 0.695 5.033 4.340 -0.002 0.000 0.279 95 L C 0.409 177.327 176.870 0.079 0.000 1.108 95 L CA 0.327 55.217 54.840 0.084 0.000 0.852 95 L CB 0.422 42.597 42.059 0.192 0.000 1.169 95 L HN 0.752 nan 8.230 nan 0.000 0.452 96 A N 4.816 127.709 122.820 0.121 0.000 2.337 96 A HA 0.901 5.219 4.320 -0.002 0.000 0.329 96 A C -0.367 177.329 177.584 0.188 0.000 1.146 96 A CA -0.208 51.932 52.037 0.173 0.000 0.800 96 A CB 1.090 20.250 19.000 0.268 0.000 1.220 96 A HN 1.017 nan 8.150 nan 0.000 0.472 97 A N 0.565 123.502 122.820 0.196 0.000 2.304 97 A HA 0.548 4.867 4.320 -0.002 0.000 0.301 97 A C -0.168 177.518 177.584 0.170 0.000 1.132 97 A CA -0.318 51.812 52.037 0.156 0.000 0.819 97 A CB 0.207 19.328 19.000 0.203 0.000 1.094 97 A HN 0.961 nan 8.150 nan 0.000 0.492 98 C N 1.714 121.014 119.300 0.001 0.000 2.265 98 C HA 0.550 5.009 4.460 -0.002 0.000 0.332 98 C C -0.634 174.238 174.990 -0.197 0.000 1.248 98 C CA -0.199 58.823 59.018 0.006 0.000 1.727 98 C CB -1.930 25.844 27.740 0.057 0.000 2.348 98 C HN 0.673 nan 8.230 nan 0.000 0.519 99 Y N 2.824 123.131 120.300 0.012 0.000 2.364 99 Y HA 0.342 4.890 4.550 -0.003 0.000 0.340 99 Y C 0.781 176.685 175.900 0.007 0.000 0.975 99 Y CA -0.663 57.429 58.100 -0.013 0.000 1.089 99 Y CB 0.947 39.382 38.460 -0.042 0.000 1.192 99 Y HN 0.626 nan 8.280 nan 0.000 0.454 100 N N 2.398 121.148 118.700 0.084 0.000 2.326 100 N HA -0.074 4.664 4.740 -0.002 0.000 0.239 100 N C 0.815 176.366 175.510 0.069 0.000 1.301 100 N CA 0.100 53.185 53.050 0.059 0.000 0.909 100 N CB 0.482 38.974 38.487 0.008 0.000 1.156 100 N HN 0.749 nan 8.380 nan 0.000 0.462 101 N N 0.702 119.438 118.700 0.061 0.000 2.520 101 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 101 N C -0.011 175.449 175.510 -0.084 0.000 1.068 101 N CA 0.783 53.806 53.050 -0.044 0.000 0.911 101 N CB -0.196 38.316 38.487 0.042 0.000 0.961 101 N HN 0.428 nan 8.380 nan 0.000 0.446 102 D N 0.713 121.091 120.400 -0.036 0.000 2.178 102 D HA -0.037 4.601 4.640 -0.002 0.000 0.201 102 D C 1.659 177.928 176.300 -0.052 0.000 0.980 102 D CA 1.833 55.811 54.000 -0.036 0.000 0.842 102 D CB -0.440 40.351 40.800 -0.014 0.000 0.948 102 D HN 0.539 nan 8.370 nan 0.000 0.472 103 G N -0.136 108.639 108.800 -0.041 0.000 2.218 103 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 103 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 103 G C 0.542 175.487 174.900 0.076 0.000 0.994 103 G CA 0.377 45.454 45.100 -0.039 0.000 0.637 103 G HN 0.510 nan 8.290 nan 0.000 0.505 104 T N 0.616 115.206 114.554 0.061 0.000 2.918 104 T HA 0.543 4.892 4.350 -0.002 0.000 0.302 104 T C -2.607 172.118 174.700 0.041 0.000 1.045 104 T CA -1.311 60.821 62.100 0.053 0.000 1.114 104 T CB 1.822 70.695 68.868 0.008 0.000 0.965 104 T HN 0.092 nan 8.240 nan 0.000 0.540 105 P HA 0.187 nan 4.420 nan 0.000 0.271 105 P C 0.185 177.351 177.300 -0.223 0.000 1.233 105 P CA -0.337 62.504 63.100 -0.433 0.000 0.764 105 P CB 0.149 31.633 31.700 -0.360 0.000 0.825 106 N N 3.192 121.761 118.700 -0.218 0.000 2.187 106 N HA -0.163 4.576 4.740 -0.002 0.000 0.236 106 N C 1.248 176.698 175.510 -0.100 0.000 1.244 106 N CA 0.684 53.678 53.050 -0.094 0.000 0.850 106 N CB 0.480 38.954 38.487 -0.022 0.000 1.090 106 N HN 0.219 nan 8.380 nan 0.000 0.450 107 K N 0.963 121.284 120.400 -0.133 0.000 2.097 107 K HA -0.233 4.086 4.320 -0.002 0.000 0.214 107 K C 0.810 177.149 176.600 -0.435 0.000 1.052 107 K CA 1.807 57.880 56.287 -0.356 0.000 0.932 107 K CB -0.319 31.757 32.500 -0.708 0.000 0.716 107 K HN 0.557 nan 8.250 nan 0.000 0.455 108 F N 0.127 120.002 119.950 -0.125 0.000 2.641 108 F HA 0.127 4.652 4.527 -0.002 0.000 0.302 108 F C 0.559 176.050 175.800 -0.515 0.000 1.098 108 F CA -0.663 57.135 58.000 -0.337 0.000 1.318 108 F CB 0.029 38.898 39.000 -0.218 0.000 1.035 108 F HN -0.091 nan 8.300 nan 0.000 0.551 109 N N 0.833 119.405 118.700 -0.212 0.000 2.469 109 N HA 0.022 4.760 4.740 -0.002 0.000 0.239 109 N C 0.225 175.703 175.510 -0.054 0.000 1.053 109 N CA 0.196 53.115 53.050 -0.220 0.000 0.937 109 N CB 0.097 38.406 38.487 -0.296 0.000 1.163 109 N HN 0.147 nan 8.380 nan 0.000 0.509 110 H N 2.123 121.188 119.070 -0.009 0.000 2.652 110 H HA 0.165 4.720 4.556 -0.002 0.000 0.274 110 H C 1.465 176.745 175.328 -0.081 0.000 1.021 110 H CA -0.097 55.971 56.048 0.033 0.000 1.187 110 H CB 0.452 30.316 29.762 0.170 0.000 1.505 110 H HN 0.564 nan 8.280 nan 0.000 0.530 111 R N 0.249 120.580 120.500 -0.282 0.000 2.092 111 R HA -0.142 4.196 4.340 -0.002 0.000 0.231 111 R C 1.869 178.092 176.300 -0.128 0.000 1.119 111 R CA 1.244 56.961 56.100 -0.639 0.000 0.970 111 R CB 0.000 29.782 30.300 -0.864 0.000 0.864 111 R HN 0.260 nan 8.270 nan 0.000 0.440 112 H N 0.379 119.392 119.070 -0.095 0.000 2.293 112 H HA -0.108 4.446 4.556 -0.003 0.000 0.300 112 H C 1.876 177.230 175.328 0.044 0.000 1.082 112 H CA 2.188 58.250 56.048 0.024 0.000 1.308 112 H CB -0.073 29.719 29.762 0.049 0.000 1.375 112 H HN 0.242 nan 8.280 nan 0.000 0.495 113 E N 0.257 120.480 120.200 0.038 0.000 2.049 113 E HA -0.192 4.156 4.350 -0.002 0.000 0.198 113 E C 2.312 178.873 176.600 -0.066 0.000 1.007 113 E CA 1.642 58.028 56.400 -0.022 0.000 0.809 113 E CB -0.663 29.059 29.700 0.038 0.000 0.749 113 E HN 0.554 nan 8.360 nan 0.000 0.450 114 A N 0.773 123.586 122.820 -0.012 0.000 1.883 114 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 114 A C 2.475 180.012 177.584 -0.078 0.000 1.186 114 A CA 2.416 54.408 52.037 -0.074 0.000 0.624 114 A CB -1.232 17.869 19.000 0.168 0.000 0.822 114 A HN 0.412 nan 8.150 nan 0.000 0.444 115 A N -0.057 122.830 122.820 0.110 0.000 1.903 115 A HA -0.283 4.035 4.320 -0.002 0.000 0.219 115 A C 2.083 179.710 177.584 0.071 0.000 1.191 115 A CA 2.222 54.380 52.037 0.201 0.000 0.638 115 A CB -0.605 18.453 19.000 0.096 0.000 0.823 115 A HN 0.597 nan 8.150 nan 0.000 0.451 116 K N -0.716 119.633 120.400 -0.085 0.000 2.015 116 K HA -0.187 4.131 4.320 -0.002 0.000 0.216 116 K C 1.918 178.499 176.600 -0.032 0.000 1.052 116 K CA 1.812 58.050 56.287 -0.081 0.000 0.937 116 K CB -0.521 31.907 32.500 -0.120 0.000 0.719 116 K HN 0.465 nan 8.250 nan 0.000 0.446 117 L N -0.188 120.982 121.223 -0.088 0.000 2.012 117 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 117 L C 2.343 179.247 176.870 0.058 0.000 1.073 117 L CA 1.316 56.126 54.840 -0.051 0.000 0.748 117 L CB -0.399 41.543 42.059 -0.194 0.000 0.891 117 L HN 0.096 nan 8.230 nan 0.000 0.431 118 F N -0.360 119.707 119.950 0.194 0.000 2.171 118 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 118 F C 2.498 178.390 175.800 0.152 0.000 1.090 118 F CA 0.953 59.076 58.000 0.206 0.000 1.293 118 F CB -1.178 37.946 39.000 0.207 0.000 1.013 118 F HN 0.030 nan 8.300 nan 0.000 0.486 119 A N 0.030 123.004 122.820 0.257 0.000 1.898 119 A HA 0.025 4.343 4.320 -0.002 0.000 0.216 119 A C 2.469 180.101 177.584 0.080 0.000 1.181 119 A CA 1.572 53.699 52.037 0.150 0.000 0.620 119 A CB -1.267 17.790 19.000 0.095 0.000 0.819 119 A HN 0.278 nan 8.150 nan 0.000 0.442 120 A N -0.763 122.068 122.820 0.018 0.000 1.865 120 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 120 A C 1.732 179.197 177.584 -0.198 0.000 1.191 120 A CA 1.483 53.435 52.037 -0.142 0.000 0.623 120 A CB -0.871 17.968 19.000 -0.269 0.000 0.826 120 A HN 0.663 nan 8.150 nan 0.000 0.444 121 H N -0.569 118.556 119.070 0.093 0.000 2.610 121 H HA 0.176 4.730 4.556 -0.003 0.000 0.302 121 H C 1.090 176.489 175.328 0.117 0.000 1.063 121 H CA 0.201 56.308 56.048 0.098 0.000 1.159 121 H CB 0.052 29.880 29.762 0.109 0.000 1.427 121 H HN 0.564 nan 8.280 nan 0.000 0.553 122 K N 0.552 121.056 120.400 0.175 0.000 2.107 122 K HA -0.195 4.124 4.320 -0.002 0.000 0.211 122 K C 1.254 177.926 176.600 0.119 0.000 1.049 122 K CA 1.828 58.205 56.287 0.150 0.000 0.927 122 K CB 0.187 32.749 32.500 0.104 0.000 0.714 122 K HN 0.252 nan 8.250 nan 0.000 0.452 123 D N 0.394 120.850 120.400 0.093 0.000 2.178 123 D HA -0.138 4.500 4.640 -0.002 0.000 0.201 123 D C 1.644 177.969 176.300 0.041 0.000 0.980 123 D CA 1.124 55.158 54.000 0.057 0.000 0.842 123 D CB -0.059 40.765 40.800 0.040 0.000 0.948 123 D HN 0.257 nan 8.370 nan 0.000 0.472 124 E N 0.428 120.672 120.200 0.073 0.000 2.274 124 E HA -0.050 4.298 4.350 -0.002 0.000 0.194 124 E C -0.279 176.302 176.600 -0.031 0.000 0.996 124 E CA 0.206 56.617 56.400 0.018 0.000 0.840 124 E CB 0.044 29.774 29.700 0.050 0.000 0.772 124 E HN 0.247 nan 8.360 nan 0.000 0.491 125 E N 0.335 120.556 120.200 0.034 0.000 2.240 125 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 125 E C -0.737 175.833 176.600 -0.049 0.000 1.385 125 E CA 0.130 56.549 56.400 0.031 0.000 0.686 125 E CB -1.803 27.870 29.700 -0.046 0.000 1.125 125 E HN 0.382 nan 8.360 nan 0.000 0.359 126 I N -0.558 120.032 120.570 0.033 0.000 2.648 126 I HA 0.149 4.317 4.170 -0.002 0.000 0.284 126 I C 0.626 176.720 176.117 -0.039 0.000 1.153 126 I CA 0.167 61.392 61.300 -0.124 0.000 1.426 126 I CB 0.209 38.112 38.000 -0.161 0.000 1.381 126 I HN 0.058 nan 8.210 nan 0.000 0.571 127 W N 5.739 126.740 121.300 -0.499 0.000 2.666 127 W HA 0.603 5.262 4.660 -0.001 0.000 0.334 127 W C -0.756 175.387 176.519 -0.625 0.000 1.051 127 W CA -1.017 56.077 57.345 -0.418 0.000 1.224 127 W CB 1.049 30.389 29.460 -0.200 0.000 1.405 127 W HN 0.193 nan 8.180 nan 0.000 0.513 128 F N 0.867 120.886 119.950 0.114 0.000 2.579 128 F HA 0.791 5.316 4.527 -0.003 0.000 0.324 128 F C 0.703 176.469 175.800 -0.057 0.000 1.058 128 F CA -1.444 56.565 58.000 0.014 0.000 0.944 128 F CB 2.160 41.163 39.000 0.004 0.000 1.245 128 F HN 0.315 nan 8.300 nan 0.000 0.477 129 G N 2.475 111.346 108.800 0.119 0.000 2.744 129 G HA2 0.616 4.575 3.960 -0.002 0.000 0.286 129 G HA3 0.616 4.575 3.960 -0.002 0.000 0.286 129 G C -1.676 173.220 174.900 -0.007 0.000 1.497 129 G CA -0.578 44.521 45.100 -0.001 0.000 1.070 129 G HN 0.517 nan 8.290 nan 0.000 0.539 130 L N 1.407 122.605 121.223 -0.041 0.000 2.322 130 L HA 0.514 4.853 4.340 -0.002 0.000 0.279 130 L C -0.041 176.753 176.870 -0.126 0.000 1.036 130 L CA -0.795 53.992 54.840 -0.088 0.000 0.807 130 L CB 2.126 44.095 42.059 -0.151 0.000 1.226 130 L HN 0.507 nan 8.230 nan 0.000 0.433 131 E N 2.420 122.546 120.200 -0.123 0.000 2.103 131 E HA 0.172 4.520 4.350 -0.002 0.000 0.254 131 E C -0.835 175.609 176.600 -0.260 0.000 0.940 131 E CA -0.522 55.772 56.400 -0.176 0.000 0.771 131 E CB 1.410 31.036 29.700 -0.123 0.000 1.153 131 E HN 0.311 nan 8.360 nan 0.000 0.428 132 Q N 3.078 122.609 119.800 -0.448 0.000 2.323 132 Q HA 0.067 4.405 4.340 -0.002 0.000 0.257 132 Q C -0.809 175.064 176.000 -0.212 0.000 1.022 132 Q CA 0.272 55.804 55.803 -0.452 0.000 0.919 132 Q CB 0.456 28.631 28.738 -0.939 0.000 1.220 132 Q HN 0.329 nan 8.270 nan 0.000 0.427 133 E N 3.544 123.715 120.200 -0.049 0.000 2.231 133 E HA 0.408 4.757 4.350 -0.002 0.000 0.277 133 E C -1.029 175.662 176.600 0.152 0.000 0.999 133 E CA -0.672 55.735 56.400 0.011 0.000 0.827 133 E CB 1.018 30.680 29.700 -0.063 0.000 1.101 133 E HN 0.654 nan 8.360 nan 0.000 0.393 134 Y N -1.814 118.444 120.300 -0.071 0.000 2.644 134 Y HA 0.696 5.244 4.550 -0.003 0.000 0.338 134 Y C -0.754 175.093 175.900 -0.089 0.000 1.119 134 Y CA -1.167 56.812 58.100 -0.202 0.000 1.060 134 Y CB 1.482 39.658 38.460 -0.474 0.000 1.294 134 Y HN 0.187 nan 8.280 nan 0.000 0.472 135 T N 2.511 117.058 114.554 -0.012 0.000 2.886 135 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 135 T C -0.826 173.923 174.700 0.082 0.000 1.012 135 T CA -0.744 61.344 62.100 -0.019 0.000 0.982 135 T CB 1.417 70.302 68.868 0.028 0.000 1.018 135 T HN 0.612 nan 8.240 nan 0.000 0.451 136 L N 2.562 123.762 121.223 -0.039 0.000 2.357 136 L HA 0.683 5.022 4.340 -0.002 0.000 0.273 136 L C -0.921 175.849 176.870 -0.166 0.000 1.080 136 L CA -0.645 54.184 54.840 -0.019 0.000 0.803 136 L CB 0.656 42.690 42.059 -0.042 0.000 1.174 136 L HN 0.579 nan 8.230 nan 0.000 0.443 137 F N -0.522 119.389 119.950 -0.066 0.000 2.601 137 F HA 0.273 4.798 4.527 -0.003 0.000 0.309 137 F C 0.183 176.030 175.800 0.078 0.000 1.089 137 F CA -0.955 57.020 58.000 -0.042 0.000 0.940 137 F CB 1.721 40.661 39.000 -0.100 0.000 1.273 137 F HN 0.395 nan 8.300 nan 0.000 0.450 138 D N 1.479 122.026 120.400 0.244 0.000 2.406 138 D HA 0.001 4.640 4.640 -0.002 0.000 0.234 138 D C 1.238 177.607 176.300 0.115 0.000 1.196 138 D CA 0.349 54.476 54.000 0.212 0.000 0.881 138 D CB 0.556 41.472 40.800 0.193 0.000 1.205 138 D HN 0.367 nan 8.370 nan 0.000 0.453 139 M N 0.980 120.567 119.600 -0.023 0.000 2.446 139 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 139 M C 0.605 176.683 176.300 -0.370 0.000 1.066 139 M CA 1.238 56.386 55.300 -0.254 0.000 1.087 139 M CB -0.532 31.799 32.600 -0.448 0.000 1.406 139 M HN 0.435 nan 8.290 nan 0.000 0.459 140 Y N -0.373 119.949 120.300 0.038 0.000 2.524 140 Y HA 0.141 4.689 4.550 -0.002 0.000 0.266 140 Y C 0.300 176.215 175.900 0.025 0.000 1.180 140 Y CA -0.930 57.180 58.100 0.016 0.000 1.244 140 Y CB -0.116 38.343 38.460 -0.001 0.000 1.125 140 Y HN 0.251 nan 8.280 nan 0.000 0.524 141 D N 0.658 121.149 120.400 0.152 0.000 2.870 141 D HA -0.177 4.462 4.640 -0.002 0.000 0.228 141 D C -1.071 175.392 176.300 0.271 0.000 1.147 141 D CA 1.052 55.143 54.000 0.152 0.000 0.757 141 D CB -0.752 40.060 40.800 0.020 0.000 1.091 141 D HN 0.377 nan 8.370 nan 0.000 0.429 142 D N -0.508 120.028 120.400 0.226 0.000 2.269 142 D HA 0.351 4.990 4.640 -0.002 0.000 0.244 142 D C 0.707 176.828 176.300 -0.298 0.000 0.992 142 D CA -0.644 53.367 54.000 0.018 0.000 0.894 142 D CB 1.757 42.522 40.800 -0.058 0.000 1.248 142 D HN -0.211 nan 8.370 nan 0.000 0.468 143 V N 1.859 121.263 119.914 -0.851 0.000 2.644 143 V HA -0.191 3.927 4.120 -0.002 0.000 0.305 143 V C 0.208 175.769 176.094 -0.887 0.000 1.053 143 V CA 0.310 61.709 62.300 -1.501 0.000 1.186 143 V CB -0.457 30.033 31.823 -2.222 0.000 0.895 143 V HN 0.448 nan 8.190 nan 0.000 0.490 144 Y N 4.435 124.258 120.300 -0.796 0.000 2.677 144 Y HA 0.399 4.948 4.550 -0.002 0.000 0.335 144 Y C 1.284 176.960 175.900 -0.373 0.000 1.162 144 Y CA 1.165 59.029 58.100 -0.392 0.000 1.483 144 Y CB 0.180 38.504 38.460 -0.226 0.000 1.209 144 Y HN 0.966 nan 8.280 nan 0.000 0.528 145 G N 3.568 111.904 108.800 -0.773 0.000 2.176 145 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 145 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 145 G C -0.261 174.426 174.900 -0.356 0.000 0.979 145 G CA -0.135 44.603 45.100 -0.603 0.000 0.641 145 G HN 0.600 nan 8.290 nan 0.000 0.530 146 W N 1.561 122.488 121.300 -0.621 0.000 2.190 146 W HA 0.559 5.217 4.660 -0.003 0.000 0.330 146 W C -1.529 174.794 176.519 -0.326 0.000 1.299 146 W CA -2.111 54.936 57.345 -0.496 0.000 1.215 146 W CB -0.414 28.732 29.460 -0.525 0.000 1.147 146 W HN -0.027 nan 8.180 nan 0.000 0.563 147 P HA -0.151 nan 4.420 nan 0.000 0.264 147 P C -0.437 176.817 177.300 -0.078 0.000 1.156 147 P CA 0.662 63.720 63.100 -0.070 0.000 0.756 147 P CB 0.293 31.948 31.700 -0.075 0.000 0.764 148 K N 2.801 123.158 120.400 -0.072 0.000 2.382 148 K HA 0.284 4.602 4.320 -0.002 0.000 0.286 148 K C 1.339 177.889 176.600 -0.083 0.000 1.062 148 K CA 0.321 56.558 56.287 -0.083 0.000 1.000 148 K CB -0.525 31.931 32.500 -0.073 0.000 0.954 148 K HN 0.797 nan 8.250 nan 0.000 0.470 149 G N 2.295 111.032 108.800 -0.105 0.000 2.205 149 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.261 149 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.261 149 G C 0.475 175.294 174.900 -0.136 0.000 0.980 149 G CA 0.119 45.158 45.100 -0.102 0.000 0.632 149 G HN 0.860 nan 8.290 nan 0.000 0.533 150 G N -1.378 107.323 108.800 -0.165 0.000 3.234 150 G HA2 0.713 4.672 3.960 -0.002 0.000 0.159 150 G HA3 0.713 4.672 3.960 -0.002 0.000 0.159 150 G C -1.025 173.624 174.900 -0.418 0.000 1.175 150 G CA -0.722 44.266 45.100 -0.186 0.000 0.900 150 G HN 0.486 nan 8.290 nan 0.000 0.621 151 Y N 0.267 120.542 120.300 -0.041 0.000 2.562 151 Y HA 0.497 5.046 4.550 -0.002 0.000 0.345 151 Y C -1.926 173.796 175.900 -0.297 0.000 1.045 151 Y CA -1.506 56.470 58.100 -0.207 0.000 1.028 151 Y CB 2.209 40.662 38.460 -0.011 0.000 1.297 151 Y HN 0.362 nan 8.280 nan 0.000 0.463 152 P HA 0.235 nan 4.420 nan 0.000 0.282 152 P C -0.436 176.889 177.300 0.043 0.000 1.286 152 P CA -0.330 62.609 63.100 -0.268 0.000 0.777 152 P CB 0.456 31.786 31.700 -0.616 0.000 1.184 153 A N 0.355 123.272 122.820 0.161 0.000 2.409 153 A HA 0.335 4.653 4.320 -0.002 0.000 0.246 153 A C -1.985 175.761 177.584 0.270 0.000 1.099 153 A CA -0.671 51.471 52.037 0.174 0.000 0.789 153 A CB -1.879 17.195 19.000 0.124 0.000 1.053 153 A HN 0.424 nan 8.150 nan 0.000 0.503 154 P HA 0.193 nan 4.420 nan 0.000 0.274 154 P C -0.453 176.941 177.300 0.157 0.000 1.237 154 P CA -0.310 62.793 63.100 0.005 0.000 0.793 154 P CB 0.337 31.968 31.700 -0.116 0.000 0.977 155 Q N 0.023 119.888 119.800 0.108 0.000 2.479 155 Q HA 0.297 4.636 4.340 -0.002 0.000 0.267 155 Q C 1.090 177.131 176.000 0.068 0.000 1.071 155 Q CA 1.377 57.343 55.803 0.272 0.000 0.935 155 Q CB -0.098 28.738 28.738 0.164 0.000 1.295 155 Q HN 0.824 nan 8.270 nan 0.000 0.476 156 G N 1.109 109.937 108.800 0.046 0.000 3.898 156 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.196 156 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.196 156 G C -1.746 173.075 174.900 -0.132 0.000 1.322 156 G CA 0.044 45.108 45.100 -0.061 0.000 0.942 156 G HN 0.634 nan 8.290 nan 0.000 0.400 157 P HA 0.304 nan 4.420 nan 0.000 0.255 157 P C 0.447 177.495 177.300 -0.419 0.000 1.248 157 P CA 0.505 63.359 63.100 -0.410 0.000 0.807 157 P CB -0.030 31.344 31.700 -0.544 0.000 1.150 158 Y N -1.365 118.947 120.300 0.020 0.000 2.441 158 Y HA 0.106 4.654 4.550 -0.003 0.000 0.288 158 Y C 1.354 177.220 175.900 -0.056 0.000 1.118 158 Y CA -0.729 57.354 58.100 -0.028 0.000 1.215 158 Y CB -1.231 37.236 38.460 0.013 0.000 1.118 158 Y HN -0.170 nan 8.280 nan 0.000 0.547 159 Y N 1.124 121.446 120.300 0.036 0.000 2.802 159 Y HA 0.034 4.583 4.550 -0.002 0.000 0.333 159 Y C 0.834 176.700 175.900 -0.056 0.000 1.244 159 Y CA -0.551 57.531 58.100 -0.030 0.000 1.558 159 Y CB -0.063 38.390 38.460 -0.011 0.000 1.233 159 Y HN 0.369 nan 8.280 nan 0.000 0.547 160 C N 4.344 123.287 119.300 -0.595 0.000 4.274 160 C HA -0.205 4.253 4.460 -0.002 0.000 0.297 160 C C 1.336 176.198 174.990 -0.214 0.000 1.446 160 C CA 0.464 59.203 59.018 -0.464 0.000 2.016 160 C CB -2.431 24.958 27.740 -0.586 0.000 1.273 160 C HN 1.305 nan 8.230 nan 0.000 0.782 161 G N -0.390 108.307 108.800 -0.173 0.000 2.614 161 G HA2 0.438 4.396 3.960 -0.002 0.000 0.239 161 G HA3 0.438 4.396 3.960 -0.002 0.000 0.239 161 G C -0.423 174.436 174.900 -0.068 0.000 1.240 161 G CA 0.669 45.708 45.100 -0.101 0.000 0.842 161 G HN 1.662 nan 8.290 nan 0.000 0.584 162 V N 0.299 120.183 119.914 -0.049 0.000 2.852 162 V HA 0.851 4.970 4.120 -0.002 0.000 0.300 162 V C -0.093 175.984 176.094 -0.029 0.000 1.205 162 V CA 0.898 63.184 62.300 -0.022 0.000 0.940 162 V CB 1.353 33.172 31.823 -0.007 0.000 1.047 162 V HN 2.571 nan 8.190 nan 0.000 0.429 163 G N 3.842 112.630 108.800 -0.021 0.000 2.465 163 G HA2 0.506 4.465 3.960 -0.002 0.000 0.681 163 G HA3 0.506 4.465 3.960 -0.002 0.000 0.681 163 G C 0.452 175.328 174.900 -0.041 0.000 1.340 163 G CA 0.008 45.091 45.100 -0.028 0.000 0.884 163 G HN 2.110 nan 8.290 nan 0.000 0.650 164 A N 0.115 122.916 122.820 -0.031 0.000 1.892 164 A HA 0.189 4.508 4.320 -0.002 0.000 0.218 164 A C 2.647 180.178 177.584 -0.087 0.000 1.188 164 A CA 2.950 54.966 52.037 -0.035 0.000 0.631 164 A CB -0.734 18.260 19.000 -0.009 0.000 0.822 164 A HN 2.331 nan 8.150 nan 0.000 0.447 165 G N -1.650 107.104 108.800 -0.077 0.000 2.880 165 G HA2 0.057 4.016 3.960 -0.002 0.000 0.209 165 G HA3 0.057 4.016 3.960 -0.002 0.000 0.209 165 G C 1.292 176.098 174.900 -0.157 0.000 1.157 165 G CA 0.377 45.417 45.100 -0.100 0.000 0.779 165 G HN 0.428 nan 8.290 nan 0.000 0.539 166 K N -0.237 120.081 120.400 -0.136 0.000 2.379 166 K HA 0.279 4.598 4.320 -0.002 0.000 0.194 166 K C -0.217 176.352 176.600 -0.051 0.000 1.031 166 K CA 0.118 56.380 56.287 -0.042 0.000 1.037 166 K CB 1.152 33.603 32.500 -0.083 0.000 0.824 166 K HN 0.196 nan 8.250 nan 0.000 0.516 167 V N 0.630 120.370 119.914 -0.290 0.000 3.048 167 V HA 0.326 4.445 4.120 -0.002 0.000 0.303 167 V C -1.992 173.918 176.094 -0.306 0.000 1.214 167 V CA -0.969 61.194 62.300 -0.229 0.000 0.984 167 V CB 2.081 33.873 31.823 -0.051 0.000 1.054 167 V HN 0.043 nan 8.190 nan 0.000 0.430 168 Y N 2.921 123.387 120.300 0.276 0.000 2.350 168 Y HA 0.660 5.209 4.550 -0.003 0.000 0.338 168 Y C 0.580 176.759 175.900 0.465 0.000 0.961 168 Y CA -0.103 58.218 58.100 0.368 0.000 1.100 168 Y CB 1.995 40.658 38.460 0.338 0.000 1.179 168 Y HN 1.052 nan 8.280 nan 0.000 0.454 169 A N 2.218 125.295 122.820 0.429 0.000 2.930 169 A HA -0.273 4.045 4.320 -0.002 0.000 0.273 169 A C 1.902 179.424 177.584 -0.104 0.000 1.435 169 A CA 1.085 53.179 52.037 0.096 0.000 0.780 169 A CB -1.816 17.071 19.000 -0.188 0.000 1.034 169 A HN 0.946 nan 8.150 nan 0.000 0.562 170 R N 0.329 120.863 120.500 0.056 0.000 2.117 170 R HA -0.251 4.087 4.340 -0.002 0.000 0.243 170 R C 1.917 178.075 176.300 -0.236 0.000 1.143 170 R CA 2.298 58.334 56.100 -0.107 0.000 0.968 170 R CB -0.334 30.041 30.300 0.125 0.000 0.863 170 R HN 0.852 nan 8.270 nan 0.000 0.444 171 D N 0.258 120.571 120.400 -0.146 0.000 2.117 171 D HA -0.260 4.378 4.640 -0.002 0.000 0.197 171 D C 1.927 178.013 176.300 -0.357 0.000 0.987 171 D CA 0.984 54.912 54.000 -0.120 0.000 0.829 171 D CB -0.587 40.262 40.800 0.081 0.000 0.961 171 D HN 0.215 nan 8.370 nan 0.000 0.460 172 M N 0.199 119.291 119.600 -0.846 0.000 2.067 172 M HA -0.124 4.355 4.480 -0.002 0.000 0.260 172 M C 2.027 177.957 176.300 -0.617 0.000 1.069 172 M CA 0.948 55.495 55.300 -1.255 0.000 1.117 172 M CB -0.400 31.284 32.600 -1.528 0.000 1.334 172 M HN -0.058 nan 8.290 nan 0.000 0.407 173 I N 1.342 121.529 120.570 -0.639 0.000 2.194 173 I HA -0.295 3.874 4.170 -0.002 0.000 0.246 173 I C 2.425 178.373 176.117 -0.281 0.000 1.093 173 I CA 1.496 62.438 61.300 -0.597 0.000 1.355 173 I CB -0.786 36.471 38.000 -1.238 0.000 1.046 173 I HN 0.338 nan 8.210 nan 0.000 0.413 174 E N 0.114 120.175 120.200 -0.231 0.000 2.072 174 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 174 E C 2.359 178.932 176.600 -0.044 0.000 0.985 174 E CA 1.303 57.666 56.400 -0.062 0.000 0.801 174 E CB -0.391 29.275 29.700 -0.057 0.000 0.750 174 E HN 0.494 nan 8.360 nan 0.000 0.452 175 A N 1.602 124.374 122.820 -0.079 0.000 1.908 175 A HA -0.251 4.067 4.320 -0.002 0.000 0.218 175 A C 2.143 179.681 177.584 -0.077 0.000 1.181 175 A CA 1.903 53.912 52.037 -0.046 0.000 0.627 175 A CB -0.948 18.086 19.000 0.057 0.000 0.818 175 A HN 0.388 nan 8.150 nan 0.000 0.445 176 H N -2.223 116.748 119.070 -0.165 0.000 2.293 176 H HA -0.213 4.342 4.556 -0.002 0.000 0.300 176 H C 1.993 177.240 175.328 -0.135 0.000 1.082 176 H CA 2.114 58.049 56.048 -0.189 0.000 1.308 176 H CB -0.519 29.084 29.762 -0.266 0.000 1.375 176 H HN 0.666 nan 8.280 nan 0.000 0.495 177 Y N 1.167 121.306 120.300 -0.268 0.000 2.069 177 Y HA -0.359 4.192 4.550 0.000 0.000 0.278 177 Y C 2.936 178.677 175.900 -0.265 0.000 1.175 177 Y CA 1.500 59.448 58.100 -0.254 0.000 1.134 177 Y CB -0.005 38.385 38.460 -0.116 0.000 0.965 177 Y HN 0.196 nan 8.280 nan 0.000 0.498 178 R N 0.249 120.688 120.500 -0.100 0.000 2.083 178 R HA -0.203 4.135 4.340 -0.002 0.000 0.237 178 R C 2.493 178.644 176.300 -0.248 0.000 1.137 178 R CA 1.528 57.510 56.100 -0.197 0.000 0.951 178 R CB -1.077 29.109 30.300 -0.190 0.000 0.851 178 R HN 0.486 nan 8.270 nan 0.000 0.434 179 A N -0.013 122.574 122.820 -0.389 0.000 1.873 179 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 179 A C 2.444 179.701 177.584 -0.545 0.000 1.193 179 A CA 1.914 53.557 52.037 -0.657 0.000 0.629 179 A CB -1.219 17.226 19.000 -0.924 0.000 0.826 179 A HN 0.511 nan 8.150 nan 0.000 0.447 180 C N -0.855 118.202 119.300 -0.405 0.000 2.413 180 C HA -0.078 4.381 4.460 -0.002 0.000 0.276 180 C C 2.663 177.619 174.990 -0.057 0.000 1.248 180 C CA 1.051 59.976 59.018 -0.154 0.000 1.742 180 C CB -1.620 25.977 27.740 -0.238 0.000 2.017 180 C HN 0.624 nan 8.230 nan 0.000 0.481 181 L N -0.690 120.499 121.223 -0.056 0.000 2.046 181 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 181 L C 2.514 179.373 176.870 -0.019 0.000 1.077 181 L CA 1.871 56.694 54.840 -0.029 0.000 0.747 181 L CB -0.800 41.214 42.059 -0.074 0.000 0.896 181 L HN 0.407 nan 8.230 nan 0.000 0.432 182 Y N 0.687 120.882 120.300 -0.175 0.000 2.181 182 Y HA -0.261 4.285 4.550 -0.006 0.000 0.288 182 Y C 2.413 178.255 175.900 -0.097 0.000 1.146 182 Y CA 1.388 59.393 58.100 -0.158 0.000 1.164 182 Y CB -0.105 38.213 38.460 -0.237 0.000 0.982 182 Y HN 0.109 nan 8.280 nan 0.000 0.515 183 A N -0.216 122.659 122.820 0.093 0.000 2.168 183 A HA 0.179 4.497 4.320 -0.002 0.000 0.215 183 A C 1.950 179.609 177.584 0.124 0.000 1.152 183 A CA 1.097 53.229 52.037 0.158 0.000 0.716 183 A CB -1.423 17.769 19.000 0.321 0.000 0.794 183 A HN 1.017 nan 8.150 nan 0.000 0.465 184 G N -1.398 107.423 108.800 0.035 0.000 2.143 184 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.248 184 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.248 184 G C 0.158 175.096 174.900 0.064 0.000 0.991 184 G CA 0.269 45.389 45.100 0.033 0.000 0.689 184 G HN 0.438 nan 8.290 nan 0.000 0.522 185 L N -0.407 120.841 121.223 0.041 0.000 2.482 185 L HA 0.283 4.621 4.340 -0.002 0.000 0.273 185 L C 1.171 178.052 176.870 0.018 0.000 1.228 185 L CA -0.061 54.785 54.840 0.009 0.000 0.827 185 L CB 0.401 42.435 42.059 -0.042 0.000 1.099 185 L HN 0.092 nan 8.230 nan 0.000 0.494 186 E N 2.258 122.465 120.200 0.013 0.000 2.261 186 E HA 0.186 4.534 4.350 -0.002 0.000 0.308 186 E C -0.384 176.231 176.600 0.025 0.000 1.400 186 E CA 0.046 56.447 56.400 0.003 0.000 1.542 186 E CB -0.235 29.444 29.700 -0.034 0.000 1.369 186 E HN 0.311 nan 8.360 nan 0.000 0.493 187 I N 1.464 122.066 120.570 0.053 0.000 2.322 187 I HA 0.050 4.219 4.170 -0.002 0.000 0.292 187 I C 1.130 177.303 176.117 0.094 0.000 1.060 187 I CA 0.190 61.537 61.300 0.078 0.000 1.309 187 I CB 0.712 38.747 38.000 0.059 0.000 1.415 187 I HN 0.308 nan 8.210 nan 0.000 0.492 188 S N 5.337 121.072 115.700 0.059 0.000 2.470 188 S HA 0.370 4.838 4.470 -0.002 0.000 0.225 188 S C 0.717 175.356 174.600 0.065 0.000 1.006 188 S CA 0.398 58.630 58.200 0.054 0.000 0.934 188 S CB 0.066 63.276 63.200 0.017 0.000 0.778 188 S HN 0.903 nan 8.310 nan 0.000 0.517 189 G N -0.205 108.588 108.800 -0.012 0.000 2.316 189 G HA2 0.500 4.459 3.960 -0.002 0.000 0.296 189 G HA3 0.500 4.459 3.960 -0.002 0.000 0.296 189 G C -2.025 172.765 174.900 -0.183 0.000 1.399 189 G CA -0.570 44.488 45.100 -0.070 0.000 0.833 189 G HN 0.410 nan 8.290 nan 0.000 0.565 190 I N 0.659 121.138 120.570 -0.152 0.000 2.994 190 I HA 0.707 4.876 4.170 -0.002 0.000 0.306 190 I C -1.344 174.821 176.117 0.080 0.000 1.195 190 I CA -1.009 60.260 61.300 -0.051 0.000 1.001 190 I CB 2.483 40.353 38.000 -0.218 0.000 1.244 190 I HN 0.925 nan 8.210 nan 0.000 0.437 191 N N 4.581 123.383 118.700 0.169 0.000 2.636 191 N HA 0.460 5.199 4.740 -0.002 0.000 0.261 191 N C -1.763 173.820 175.510 0.122 0.000 1.195 191 N CA -0.713 52.403 53.050 0.110 0.000 0.902 191 N CB 1.871 40.333 38.487 -0.043 0.000 1.627 191 N HN 0.608 nan 8.380 nan 0.000 0.491 192 A N 1.205 123.926 122.820 -0.164 0.000 2.401 192 A HA 0.360 4.679 4.320 -0.002 0.000 0.259 192 A C 0.335 177.657 177.584 -0.438 0.000 1.103 192 A CA -0.227 51.374 52.037 -0.727 0.000 0.789 192 A CB 0.394 18.771 19.000 -1.038 0.000 1.035 192 A HN 0.679 nan 8.150 nan 0.000 0.491 193 E N 1.116 121.086 120.200 -0.383 0.000 2.561 193 E HA 0.274 4.623 4.350 -0.002 0.000 0.254 193 E C 1.478 178.105 176.600 0.044 0.000 1.213 193 E CA -0.548 55.801 56.400 -0.084 0.000 0.995 193 E CB 0.990 30.642 29.700 -0.080 0.000 1.233 193 E HN 0.299 nan 8.360 nan 0.000 0.556 194 V N 0.599 120.615 119.914 0.169 0.000 2.307 194 V HA -0.148 3.970 4.120 -0.002 0.000 0.245 194 V C 1.623 177.869 176.094 0.252 0.000 1.045 194 V CA 1.323 63.756 62.300 0.223 0.000 1.024 194 V CB -0.251 31.656 31.823 0.140 0.000 0.651 194 V HN 0.576 nan 8.190 nan 0.000 0.449 195 M N 1.983 121.700 119.600 0.194 0.000 2.228 195 M HA 0.224 4.703 4.480 -0.002 0.000 0.351 195 M C -2.443 173.878 176.300 0.035 0.000 1.233 195 M CA -1.500 53.943 55.300 0.237 0.000 1.129 195 M CB 1.115 33.863 32.600 0.246 0.000 1.604 195 M HN -0.011 nan 8.290 nan 0.000 0.457 196 P HA 0.040 nan 4.420 nan 0.000 0.268 196 P C -0.445 176.928 177.300 0.121 0.000 1.204 196 P CA 0.451 63.394 63.100 -0.262 0.000 0.768 196 P CB 0.500 31.773 31.700 -0.711 0.000 0.842 197 S N -0.089 115.720 115.700 0.183 0.000 3.635 197 S HA -0.273 4.196 4.470 -0.002 0.000 0.328 197 S C 0.013 174.560 174.600 -0.087 0.000 1.135 197 S CA 0.706 58.971 58.200 0.108 0.000 0.942 197 S CB -2.608 60.593 63.200 0.002 0.000 0.930 197 S HN 0.776 nan 8.310 nan 0.000 0.512 198 Q N -0.371 119.281 119.800 -0.247 0.000 2.340 198 Q HA 0.675 5.013 4.340 -0.002 0.000 0.268 198 Q C -1.235 174.478 176.000 -0.478 0.000 1.031 198 Q CA -0.812 54.829 55.803 -0.270 0.000 0.804 198 Q CB 1.089 29.733 28.738 -0.158 0.000 1.286 198 Q HN 0.483 nan 8.270 nan 0.000 0.448 199 W N 1.240 122.162 121.300 -0.631 0.000 2.967 199 W HA 0.535 5.195 4.660 -0.001 0.000 0.342 199 W C -0.589 175.563 176.519 -0.613 0.000 1.162 199 W CA -0.536 56.431 57.345 -0.630 0.000 1.085 199 W CB 1.588 30.614 29.460 -0.722 0.000 1.460 199 W HN 0.545 nan 8.180 nan 0.000 0.584 200 E N 1.074 121.314 120.200 0.068 0.000 2.314 200 E HA 0.502 4.851 4.350 -0.002 0.000 0.272 200 E C -1.767 175.018 176.600 0.308 0.000 0.884 200 E CA -0.771 55.694 56.400 0.108 0.000 0.753 200 E CB 1.856 31.553 29.700 -0.006 0.000 1.213 200 E HN 0.285 nan 8.360 nan 0.000 0.432 201 F N 0.533 120.611 119.950 0.212 0.000 2.576 201 F HA 0.607 5.133 4.527 -0.001 0.000 0.313 201 F C -1.164 174.650 175.800 0.023 0.000 1.078 201 F CA -0.892 57.150 58.000 0.070 0.000 0.921 201 F CB 1.291 40.339 39.000 0.080 0.000 1.232 201 F HN 0.203 nan 8.300 nan 0.000 0.459 202 Q N 1.944 121.792 119.800 0.080 0.000 2.337 202 Q HA 0.733 5.071 4.340 -0.002 0.000 0.266 202 Q C -1.380 174.674 176.000 0.090 0.000 1.023 202 Q CA -1.025 54.771 55.803 -0.011 0.000 0.829 202 Q CB 2.780 31.504 28.738 -0.023 0.000 1.306 202 Q HN 0.654 nan 8.270 nan 0.000 0.449 203 V N 1.482 121.423 119.914 0.045 0.000 2.444 203 V HA 0.979 5.097 4.120 -0.002 0.000 0.294 203 V C 0.125 176.217 176.094 -0.004 0.000 1.022 203 V CA -0.233 62.104 62.300 0.061 0.000 0.850 203 V CB 1.317 33.200 31.823 0.101 0.000 0.992 203 V HN 0.893 nan 8.190 nan 0.000 0.426 204 G N 5.728 114.513 108.800 -0.024 0.000 2.339 204 G HA2 0.479 4.438 3.960 -0.002 0.000 0.302 204 G HA3 0.479 4.438 3.960 -0.002 0.000 0.302 204 G C -3.610 171.227 174.900 -0.104 0.000 1.425 204 G CA -0.727 44.333 45.100 -0.068 0.000 0.899 204 G HN 0.518 nan 8.290 nan 0.000 0.619 205 P HA 0.686 nan 4.420 nan 0.000 0.286 205 P C -0.630 176.477 177.300 -0.322 0.000 1.261 205 P CA -0.555 62.401 63.100 -0.240 0.000 0.821 205 P CB 1.511 32.994 31.700 -0.361 0.000 1.013 206 C N 0.698 119.869 119.300 -0.216 0.000 2.614 206 C HA 0.618 5.077 4.460 -0.002 0.000 0.320 206 C C -0.073 174.821 174.990 -0.160 0.000 1.200 206 C CA -0.189 58.721 59.018 -0.180 0.000 1.700 206 C CB 1.806 29.520 27.740 -0.043 0.000 2.275 206 C HN 0.517 nan 8.230 nan 0.000 0.492 207 T N 1.803 116.271 114.554 -0.144 0.000 2.767 207 T HA 0.552 4.900 4.350 -0.002 0.000 0.284 207 T C 0.991 175.641 174.700 -0.083 0.000 0.973 207 T CA 0.759 62.838 62.100 -0.036 0.000 0.996 207 T CB 1.140 70.022 68.868 0.024 0.000 0.927 207 T HN 1.377 nan 8.240 nan 0.000 0.456 208 G N 3.578 112.270 108.800 -0.180 0.000 2.704 208 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.344 208 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.344 208 G C 1.075 175.339 174.900 -1.059 0.000 1.200 208 G CA 0.513 44.999 45.100 -1.022 0.000 0.962 208 G HN 0.610 nan 8.290 nan 0.000 0.552 209 I N 2.207 122.424 120.570 -0.588 0.000 2.493 209 I HA -0.048 4.120 4.170 -0.002 0.000 0.254 209 I C 2.391 178.558 176.117 0.084 0.000 1.160 209 I CA 2.074 63.348 61.300 -0.043 0.000 1.445 209 I CB -1.227 36.879 38.000 0.177 0.000 1.086 209 I HN 0.371 nan 8.210 nan 0.000 0.433 210 D N 0.149 120.558 120.400 0.014 0.000 2.158 210 D HA -0.254 4.384 4.640 -0.002 0.000 0.197 210 D C 2.040 178.373 176.300 0.056 0.000 0.995 210 D CA 1.131 55.167 54.000 0.059 0.000 0.846 210 D CB -0.123 40.685 40.800 0.015 0.000 0.941 210 D HN 0.169 nan 8.370 nan 0.000 0.456 211 M N 0.743 120.354 119.600 0.019 0.000 2.082 211 M HA -0.094 4.385 4.480 -0.002 0.000 0.258 211 M C 2.092 178.352 176.300 -0.067 0.000 1.071 211 M CA 2.183 57.477 55.300 -0.010 0.000 1.103 211 M CB -1.059 31.538 32.600 -0.006 0.000 1.307 211 M HN 0.028 nan 8.290 nan 0.000 0.409 212 G N -0.533 108.231 108.800 -0.061 0.000 2.491 212 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 212 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 212 G C 1.251 176.104 174.900 -0.078 0.000 1.180 212 G CA 1.358 46.288 45.100 -0.284 0.000 0.774 212 G HN 0.509 nan 8.290 nan 0.000 0.562 213 D N 0.368 120.908 120.400 0.233 0.000 2.092 213 D HA -0.101 4.537 4.640 -0.002 0.000 0.193 213 D C 2.738 179.151 176.300 0.189 0.000 0.994 213 D CA 1.125 55.316 54.000 0.318 0.000 0.828 213 D CB -0.371 40.625 40.800 0.328 0.000 0.963 213 D HN 0.414 nan 8.370 nan 0.000 0.450 214 Q N -0.396 119.467 119.800 0.105 0.000 2.079 214 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 214 Q C 2.257 178.234 176.000 -0.039 0.000 0.974 214 Q CA 0.469 56.277 55.803 0.008 0.000 0.840 214 Q CB -0.182 28.568 28.738 0.020 0.000 0.898 214 Q HN 0.196 nan 8.270 nan 0.000 0.430 215 L N -0.102 121.082 121.223 -0.065 0.000 2.012 215 L HA -0.146 4.192 4.340 -0.002 0.000 0.210 215 L C 1.782 178.563 176.870 -0.150 0.000 1.073 215 L CA 1.833 56.599 54.840 -0.123 0.000 0.748 215 L CB -0.824 41.050 42.059 -0.307 0.000 0.891 215 L HN 0.256 nan 8.230 nan 0.000 0.431 216 W N -1.224 119.988 121.300 -0.146 0.000 2.338 216 W HA -0.275 4.383 4.660 -0.003 0.000 0.304 216 W C 2.548 178.994 176.519 -0.122 0.000 1.212 216 W CA 0.872 58.137 57.345 -0.135 0.000 1.264 216 W CB -0.230 29.151 29.460 -0.131 0.000 1.142 216 W HN 0.119 nan 8.180 nan 0.000 0.512 217 M N -0.273 119.343 119.600 0.027 0.000 2.132 217 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 217 M C 2.287 178.343 176.300 -0.407 0.000 1.065 217 M CA 1.862 56.989 55.300 -0.289 0.000 1.122 217 M CB -1.755 30.492 32.600 -0.588 0.000 1.365 217 M HN 0.089 nan 8.290 nan 0.000 0.411 218 A N 0.109 122.808 122.820 -0.201 0.000 1.908 218 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 218 A C 2.273 179.917 177.584 0.101 0.000 1.181 218 A CA 1.716 53.717 52.037 -0.061 0.000 0.627 218 A CB -0.620 18.384 19.000 0.008 0.000 0.818 218 A HN 0.477 nan 8.150 nan 0.000 0.445 219 R N -2.201 118.375 120.500 0.126 0.000 2.081 219 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 219 R C 2.181 178.654 176.300 0.289 0.000 1.131 219 R CA 1.661 57.882 56.100 0.201 0.000 0.960 219 R CB -0.602 29.748 30.300 0.083 0.000 0.856 219 R HN 0.735 nan 8.270 nan 0.000 0.436 220 Y N 0.746 121.116 120.300 0.117 0.000 2.081 220 Y HA -0.316 4.232 4.550 -0.003 0.000 0.280 220 Y C 1.864 177.916 175.900 0.252 0.000 1.163 220 Y CA 1.634 59.795 58.100 0.103 0.000 1.135 220 Y CB -0.255 38.163 38.460 -0.070 0.000 0.970 220 Y HN -0.096 nan 8.280 nan 0.000 0.498 221 F N -0.333 119.689 119.950 0.120 0.000 2.161 221 F HA -0.233 4.294 4.527 0.000 0.000 0.300 221 F C 2.215 178.115 175.800 0.166 0.000 1.089 221 F CA 1.116 59.215 58.000 0.166 0.000 1.282 221 F CB -1.462 37.608 39.000 0.118 0.000 1.010 221 F HN 0.232 nan 8.300 nan 0.000 0.485 222 L N -0.175 121.192 121.223 0.239 0.000 1.961 222 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 222 L C 2.692 179.447 176.870 -0.191 0.000 1.072 222 L CA 2.017 56.719 54.840 -0.231 0.000 0.749 222 L CB -1.280 40.372 42.059 -0.678 0.000 0.889 222 L HN 0.136 nan 8.230 nan 0.000 0.432 223 H N -0.694 118.306 119.070 -0.116 0.000 2.321 223 H HA -0.225 4.329 4.556 -0.003 0.000 0.295 223 H C 2.410 177.619 175.328 -0.198 0.000 1.102 223 H CA 2.112 58.084 56.048 -0.127 0.000 1.266 223 H CB -0.070 29.641 29.762 -0.084 0.000 1.363 223 H HN 0.186 nan 8.280 nan 0.000 0.492 224 R N 1.064 121.455 120.500 -0.182 0.000 2.066 224 R HA -0.074 4.264 4.340 -0.002 0.000 0.232 224 R C 2.484 178.562 176.300 -0.369 0.000 1.131 224 R CA 1.312 57.138 56.100 -0.457 0.000 0.955 224 R CB -1.095 28.622 30.300 -0.972 0.000 0.851 224 R HN 0.167 nan 8.270 nan 0.000 0.432 225 V N 0.580 120.445 119.914 -0.081 0.000 2.358 225 V HA -0.089 4.030 4.120 -0.002 0.000 0.246 225 V C 2.033 178.223 176.094 0.160 0.000 1.047 225 V CA 1.988 64.399 62.300 0.184 0.000 1.035 225 V CB -0.567 31.485 31.823 0.382 0.000 0.658 225 V HN 0.497 nan 8.190 nan 0.000 0.452 226 A N -0.880 121.958 122.820 0.029 0.000 2.019 226 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 226 A C 1.998 179.632 177.584 0.083 0.000 1.164 226 A CA 1.807 53.857 52.037 0.021 0.000 0.644 226 A CB -0.555 18.367 19.000 -0.130 0.000 0.805 226 A HN 0.698 nan 8.150 nan 0.000 0.449 227 E N -0.092 120.108 120.200 0.000 0.000 2.097 227 E HA -0.243 4.105 4.350 -0.002 0.000 0.196 227 E C 1.724 178.315 176.600 -0.016 0.000 1.000 227 E CA 1.561 57.940 56.400 -0.035 0.000 0.804 227 E CB -0.221 29.415 29.700 -0.108 0.000 0.740 227 E HN 0.764 nan 8.360 nan 0.000 0.454 228 E N -0.643 119.558 120.200 0.002 0.000 2.409 228 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 228 E C 0.825 177.265 176.600 -0.267 0.000 1.024 228 E CA 0.531 56.853 56.400 -0.129 0.000 0.861 228 E CB 0.047 29.645 29.700 -0.169 0.000 0.788 228 E HN 0.294 nan 8.360 nan 0.000 0.521 229 F N -0.626 119.283 119.950 -0.068 0.000 2.654 229 F HA 0.293 4.818 4.527 -0.003 0.000 0.303 229 F C 1.344 177.121 175.800 -0.039 0.000 1.099 229 F CA -0.101 57.865 58.000 -0.056 0.000 1.270 229 F CB 1.196 40.135 39.000 -0.103 0.000 1.024 229 F HN -0.044 nan 8.300 nan 0.000 0.548 230 G N 1.987 110.840 108.800 0.089 0.000 2.283 230 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.280 230 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.280 230 G C -0.014 174.924 174.900 0.062 0.000 1.029 230 G CA 0.095 45.227 45.100 0.053 0.000 0.840 230 G HN 0.394 nan 8.290 nan 0.000 0.505 231 I N -0.094 120.488 120.570 0.020 0.000 2.377 231 I HA 0.340 4.509 4.170 -0.002 0.000 0.293 231 I C 0.526 176.622 176.117 -0.035 0.000 0.987 231 I CA -0.764 60.500 61.300 -0.060 0.000 1.185 231 I CB 1.527 39.360 38.000 -0.278 0.000 1.341 231 I HN -0.065 nan 8.210 nan 0.000 0.455 232 K N 6.173 126.583 120.400 0.017 0.000 2.143 232 K HA 0.579 4.897 4.320 -0.002 0.000 0.272 232 K C -0.810 175.791 176.600 0.003 0.000 1.001 232 K CA -0.566 55.733 56.287 0.020 0.000 0.915 232 K CB 1.784 34.302 32.500 0.030 0.000 1.047 232 K HN 0.430 nan 8.250 nan 0.000 0.458 233 I N 1.275 121.801 120.570 -0.074 0.000 2.377 233 I HA 0.072 4.240 4.170 -0.002 0.000 0.293 233 I C -0.075 175.915 176.117 -0.212 0.000 0.987 233 I CA -0.117 61.049 61.300 -0.222 0.000 1.185 233 I CB 1.865 39.526 38.000 -0.564 0.000 1.341 233 I HN 0.439 nan 8.210 nan 0.000 0.455 234 S N 5.718 121.305 115.700 -0.189 0.000 2.530 234 S HA 0.461 4.930 4.470 -0.002 0.000 0.322 234 S C 0.009 174.499 174.600 -0.183 0.000 1.085 234 S CA -0.462 57.660 58.200 -0.129 0.000 1.096 234 S CB 0.339 63.486 63.200 -0.088 0.000 0.988 234 S HN 0.434 nan 8.310 nan 0.000 0.466 235 F N 3.168 123.169 119.950 0.085 0.000 2.645 235 F HA 0.260 4.785 4.527 -0.003 0.000 0.300 235 F C 1.422 177.268 175.800 0.077 0.000 1.115 235 F CA -0.422 57.622 58.000 0.074 0.000 1.355 235 F CB -0.104 38.912 39.000 0.027 0.000 1.026 235 F HN 0.641 nan 8.300 nan 0.000 0.536 236 H N 2.693 121.840 119.070 0.127 0.000 2.897 236 H HA 0.021 4.576 4.556 -0.003 0.000 0.347 236 H C -1.729 173.658 175.328 0.098 0.000 1.068 236 H CA -1.030 55.073 56.048 0.092 0.000 1.426 236 H CB 1.530 31.312 29.762 0.033 0.000 1.410 236 H HN -0.016 nan 8.280 nan 0.000 0.597 237 P HA -0.018 nan 4.420 nan 0.000 0.225 237 P C -0.254 177.163 177.300 0.195 0.000 1.156 237 P CA 1.163 64.284 63.100 0.035 0.000 0.787 237 P CB 0.415 32.074 31.700 -0.068 0.000 0.802 238 K N -0.980 119.701 120.400 0.467 0.000 2.984 238 K HA 0.259 4.577 4.320 -0.002 0.000 0.211 238 K C -2.416 174.358 176.600 0.289 0.000 1.174 238 K CA -1.708 54.793 56.287 0.356 0.000 0.978 238 K CB 0.195 32.866 32.500 0.285 0.000 1.212 238 K HN -0.201 nan 8.250 nan 0.000 0.589 239 P HA -0.093 nan 4.420 nan 0.000 0.217 239 P C -0.366 176.940 177.300 0.011 0.000 1.150 239 P CA 0.650 63.780 63.100 0.050 0.000 0.832 239 P CB 0.446 32.241 31.700 0.157 0.000 0.787 240 L N -0.052 121.206 121.223 0.059 0.000 2.356 240 L HA 0.294 4.633 4.340 -0.002 0.000 0.277 240 L C 0.222 177.232 176.870 0.233 0.000 0.996 240 L CA -0.992 53.903 54.840 0.091 0.000 0.822 240 L CB 1.950 43.992 42.059 -0.029 0.000 1.256 240 L HN -0.120 nan 8.230 nan 0.000 0.413 241 K N 2.573 123.099 120.400 0.210 0.000 2.319 241 K HA 0.543 4.862 4.320 -0.002 0.000 0.265 241 K C 0.481 177.253 176.600 0.287 0.000 1.000 241 K CA 0.248 56.661 56.287 0.210 0.000 0.943 241 K CB 0.891 33.484 32.500 0.154 0.000 0.950 241 K HN 0.833 nan 8.250 nan 0.000 0.485 242 G N 1.714 110.633 108.800 0.198 0.000 2.358 242 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.198 242 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.198 242 G C -0.527 174.407 174.900 0.055 0.000 1.220 242 G CA -0.272 44.904 45.100 0.126 0.000 1.187 242 G HN 0.553 nan 8.290 nan 0.000 0.544 243 D N 0.227 120.562 120.400 -0.109 0.000 2.350 243 D HA 0.187 4.825 4.640 -0.002 0.000 0.213 243 D C 0.566 176.793 176.300 -0.121 0.000 1.031 243 D CA -0.083 53.823 54.000 -0.157 0.000 0.861 243 D CB -0.020 40.622 40.800 -0.263 0.000 0.926 243 D HN 0.368 nan 8.370 nan 0.000 0.520 244 W N 2.069 123.417 121.300 0.080 0.000 2.264 244 W HA 0.068 4.727 4.660 -0.002 0.000 0.331 244 W C 0.998 177.572 176.519 0.092 0.000 1.364 244 W CA -0.781 56.632 57.345 0.113 0.000 1.253 244 W CB -0.008 29.567 29.460 0.190 0.000 1.215 244 W HN -0.232 nan 8.180 nan 0.000 0.561 245 N N 1.692 120.582 118.700 0.316 0.000 2.395 245 N HA 0.104 4.843 4.740 -0.002 0.000 0.246 245 N C 0.651 176.271 175.510 0.183 0.000 1.246 245 N CA 0.539 53.704 53.050 0.193 0.000 0.879 245 N CB 0.451 39.026 38.487 0.147 0.000 1.098 245 N HN 0.551 nan 8.380 nan 0.000 0.444 246 G N -0.513 108.374 108.800 0.145 0.000 2.553 246 G HA2 0.562 4.521 3.960 -0.002 0.000 0.278 246 G HA3 0.562 4.521 3.960 -0.002 0.000 0.278 246 G C -1.047 173.917 174.900 0.108 0.000 1.349 246 G CA -0.210 44.974 45.100 0.140 0.000 1.037 246 G HN 0.648 nan 8.290 nan 0.000 0.508 247 A N -0.917 121.965 122.820 0.103 0.000 2.357 247 A HA 0.788 5.106 4.320 -0.002 0.000 0.295 247 A C 0.181 177.805 177.584 0.067 0.000 1.121 247 A CA 0.123 52.203 52.037 0.071 0.000 0.742 247 A CB 1.332 20.383 19.000 0.085 0.000 1.181 247 A HN 1.400 nan 8.150 nan 0.000 0.454 248 G N -0.794 108.026 108.800 0.032 0.000 2.644 248 G HA2 0.501 4.459 3.960 -0.002 0.000 0.307 248 G HA3 0.501 4.459 3.960 -0.002 0.000 0.307 248 G C -0.643 174.251 174.900 -0.009 0.000 1.250 248 G CA -0.325 44.808 45.100 0.055 0.000 0.996 248 G HN 1.245 nan 8.290 nan 0.000 0.489 249 C N 1.171 120.483 119.300 0.021 0.000 3.465 249 C HA 0.427 4.885 4.460 -0.002 0.000 0.193 249 C C 0.342 175.346 174.990 0.024 0.000 1.515 249 C CA -0.730 58.256 59.018 -0.054 0.000 1.340 249 C CB -2.212 25.453 27.740 -0.126 0.000 1.928 249 C HN 0.773 nan 8.230 nan 0.000 0.510 250 H N 2.196 121.224 119.070 -0.070 0.000 3.231 250 H HA 0.098 4.653 4.556 -0.002 0.000 0.280 250 H C 0.881 176.176 175.328 -0.054 0.000 0.901 250 H CA 0.481 56.507 56.048 -0.037 0.000 1.414 250 H CB 0.654 30.419 29.762 0.006 0.000 1.433 250 H HN 0.772 nan 8.280 nan 0.000 0.549 251 A N 5.438 128.286 122.820 0.046 0.000 2.269 251 A HA 0.119 4.438 4.320 -0.002 0.000 0.302 251 A C 0.194 177.822 177.584 0.074 0.000 1.266 251 A CA -0.859 51.197 52.037 0.031 0.000 0.894 251 A CB 0.219 19.208 19.000 -0.020 0.000 1.147 251 A HN 0.721 nan 8.150 nan 0.000 0.537 252 N N 1.494 120.226 118.700 0.054 0.000 2.455 252 N HA 0.490 5.229 4.740 -0.002 0.000 0.280 252 N C -0.818 174.657 175.510 -0.058 0.000 1.055 252 N CA -0.040 53.001 53.050 -0.015 0.000 0.961 252 N CB 1.893 40.313 38.487 -0.111 0.000 1.121 252 N HN 0.334 nan 8.380 nan 0.000 0.476 253 V N 0.601 120.310 119.914 -0.343 0.000 2.823 253 V HA 0.693 4.812 4.120 -0.002 0.000 0.312 253 V C -0.216 175.660 176.094 -0.363 0.000 1.072 253 V CA -0.756 61.289 62.300 -0.425 0.000 0.937 253 V CB 1.917 33.369 31.823 -0.620 0.000 1.013 253 V HN 0.853 nan 8.190 nan 0.000 0.430 254 S N 1.381 116.971 115.700 -0.183 0.000 2.542 254 S HA 0.714 5.183 4.470 -0.002 0.000 0.276 254 S C -0.693 173.824 174.600 -0.139 0.000 1.148 254 S CA -0.241 57.933 58.200 -0.044 0.000 0.886 254 S CB 2.013 65.242 63.200 0.050 0.000 1.109 254 S HN 1.142 nan 8.310 nan 0.000 0.458 255 T N -0.169 114.328 114.554 -0.095 0.000 2.948 255 T HA 0.516 4.864 4.350 -0.002 0.000 0.285 255 T C 1.024 175.567 174.700 -0.262 0.000 1.019 255 T CA -0.878 61.116 62.100 -0.177 0.000 1.013 255 T CB 1.568 70.385 68.868 -0.085 0.000 1.117 255 T HN 0.784 nan 8.240 nan 0.000 0.533 256 K N 0.573 120.789 120.400 -0.307 0.000 2.074 256 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 256 K C 1.983 178.444 176.600 -0.230 0.000 1.048 256 K CA 2.169 58.267 56.287 -0.315 0.000 0.926 256 K CB -0.238 32.116 32.500 -0.243 0.000 0.713 256 K HN 0.800 nan 8.250 nan 0.000 0.444 257 E N 0.329 120.384 120.200 -0.241 0.000 2.058 257 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 257 E C 2.068 178.615 176.600 -0.088 0.000 0.997 257 E CA 1.741 57.961 56.400 -0.302 0.000 0.801 257 E CB -0.286 28.974 29.700 -0.734 0.000 0.746 257 E HN 0.383 nan 8.360 nan 0.000 0.450 258 M N 0.563 120.160 119.600 -0.005 0.000 2.279 258 M HA -0.099 4.380 4.480 -0.002 0.000 0.264 258 M C 2.138 178.525 176.300 0.146 0.000 1.062 258 M CA 1.386 56.773 55.300 0.145 0.000 1.099 258 M CB -0.276 32.427 32.600 0.171 0.000 1.394 258 M HN 0.027 nan 8.290 nan 0.000 0.426 259 R N -0.001 120.519 120.500 0.032 0.000 2.240 259 R HA 0.070 4.409 4.340 -0.002 0.000 0.203 259 R C 0.387 176.716 176.300 0.048 0.000 1.011 259 R CA 0.412 56.556 56.100 0.073 0.000 1.007 259 R CB 0.013 30.236 30.300 -0.129 0.000 0.911 259 R HN 0.498 nan 8.270 nan 0.000 0.468 260 Q N 0.780 120.543 119.800 -0.061 0.000 2.230 260 Q HA 0.256 4.594 4.340 -0.002 0.000 0.248 260 Q C -2.442 173.437 176.000 -0.201 0.000 0.915 260 Q CA -2.444 53.246 55.803 -0.188 0.000 0.900 260 Q CB 0.975 29.633 28.738 -0.133 0.000 1.229 260 Q HN -0.143 nan 8.270 nan 0.000 0.439 261 P HA -0.121 nan 4.420 nan 0.000 0.264 261 P C 0.268 177.566 177.300 -0.004 0.000 1.173 261 P CA 1.361 64.296 63.100 -0.276 0.000 0.761 261 P CB 0.273 31.828 31.700 -0.241 0.000 0.794 262 G N 1.869 110.727 108.800 0.097 0.000 2.137 262 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.237 262 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.237 262 G C 1.122 176.113 174.900 0.152 0.000 1.002 262 G CA 0.162 45.322 45.100 0.100 0.000 0.702 262 G HN 0.770 nan 8.290 nan 0.000 0.515 263 G N -0.214 108.718 108.800 0.220 0.000 2.394 263 G HA2 0.025 3.984 3.960 -0.002 0.000 0.214 263 G HA3 0.025 3.984 3.960 -0.002 0.000 0.214 263 G C 1.618 176.632 174.900 0.190 0.000 1.176 263 G CA 2.014 47.281 45.100 0.278 0.000 0.786 263 G HN 0.771 nan 8.290 nan 0.000 0.533 264 T N 0.622 115.246 114.554 0.117 0.000 2.996 264 T HA -0.083 4.266 4.350 -0.002 0.000 0.271 264 T C 2.003 176.699 174.700 -0.007 0.000 1.126 264 T CA 1.350 63.484 62.100 0.056 0.000 1.103 264 T CB -0.066 68.816 68.868 0.023 0.000 0.870 264 T HN 0.464 nan 8.240 nan 0.000 0.528 265 K N 0.655 121.014 120.400 -0.070 0.000 1.969 265 K HA -0.161 4.157 4.320 -0.002 0.000 0.216 265 K C 1.762 178.210 176.600 -0.254 0.000 1.048 265 K CA 1.649 57.786 56.287 -0.250 0.000 0.948 265 K CB -0.310 31.886 32.500 -0.505 0.000 0.726 265 K HN 0.365 nan 8.250 nan 0.000 0.442 266 Y N 0.948 121.262 120.300 0.024 0.000 2.352 266 Y HA -0.073 4.476 4.550 -0.002 0.000 0.292 266 Y C 2.130 178.049 175.900 0.032 0.000 1.136 266 Y CA 0.782 58.898 58.100 0.026 0.000 1.227 266 Y CB -0.240 38.241 38.460 0.035 0.000 0.991 266 Y HN 0.087 nan 8.280 nan 0.000 0.545 267 I N 0.169 120.846 120.570 0.179 0.000 2.179 267 I HA -0.303 3.865 4.170 -0.002 0.000 0.242 267 I C 2.153 178.250 176.117 -0.033 0.000 1.088 267 I CA 1.659 63.032 61.300 0.120 0.000 1.357 267 I CB -0.333 37.756 38.000 0.149 0.000 1.051 267 I HN 0.261 nan 8.210 nan 0.000 0.409 268 E N 0.286 120.466 120.200 -0.032 0.000 2.110 268 E HA -0.253 4.095 4.350 -0.002 0.000 0.193 268 E C 2.251 178.806 176.600 -0.073 0.000 0.988 268 E CA 1.044 57.405 56.400 -0.065 0.000 0.804 268 E CB -0.015 29.650 29.700 -0.058 0.000 0.745 268 E HN 0.510 nan 8.360 nan 0.000 0.458 269 Q N 0.075 119.844 119.800 -0.051 0.000 2.061 269 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 269 Q C 2.319 178.293 176.000 -0.043 0.000 0.984 269 Q CA 1.388 57.171 55.803 -0.034 0.000 0.846 269 Q CB -0.235 28.512 28.738 0.015 0.000 0.902 269 Q HN 0.253 nan 8.270 nan 0.000 0.421 270 A N 1.168 123.964 122.820 -0.039 0.000 1.883 270 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 270 A C 2.071 179.540 177.584 -0.191 0.000 1.186 270 A CA 1.358 53.348 52.037 -0.078 0.000 0.624 270 A CB -0.782 18.189 19.000 -0.048 0.000 0.822 270 A HN 0.325 nan 8.150 nan 0.000 0.444 271 I N -0.732 119.670 120.570 -0.280 0.000 2.264 271 I HA -0.275 3.893 4.170 -0.002 0.000 0.248 271 I C 2.577 178.629 176.117 -0.109 0.000 1.111 271 I CA 1.818 62.988 61.300 -0.216 0.000 1.382 271 I CB -0.286 37.613 38.000 -0.168 0.000 1.060 271 I HN 0.526 nan 8.210 nan 0.000 0.418 272 E N 1.235 121.363 120.200 -0.120 0.000 2.046 272 E HA -0.199 4.149 4.350 -0.002 0.000 0.190 272 E C 2.154 178.642 176.600 -0.187 0.000 0.982 272 E CA 0.907 57.222 56.400 -0.142 0.000 0.800 272 E CB 0.169 29.809 29.700 -0.099 0.000 0.756 272 E HN 0.421 nan 8.360 nan 0.000 0.449 273 K N 0.486 120.803 120.400 -0.138 0.000 2.063 273 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 273 K C 2.316 178.791 176.600 -0.207 0.000 1.048 273 K CA 1.151 57.358 56.287 -0.133 0.000 0.928 273 K CB -0.294 32.166 32.500 -0.067 0.000 0.713 273 K HN 0.204 nan 8.250 nan 0.000 0.442 274 L N 1.686 122.783 121.223 -0.210 0.000 2.079 274 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 274 L C 2.786 179.319 176.870 -0.560 0.000 1.081 274 L CA 1.558 56.236 54.840 -0.269 0.000 0.752 274 L CB -0.650 41.393 42.059 -0.027 0.000 0.896 274 L HN 0.335 nan 8.230 nan 0.000 0.433 275 S N -0.731 114.463 115.700 -0.842 0.000 2.423 275 S HA -0.185 4.283 4.470 -0.002 0.000 0.231 275 S C 1.907 176.074 174.600 -0.722 0.000 1.014 275 S CA 0.887 58.203 58.200 -1.473 0.000 0.965 275 S CB -0.136 62.439 63.200 -1.041 0.000 0.785 275 S HN 0.267 nan 8.310 nan 0.000 0.495 276 K N 0.751 120.892 120.400 -0.431 0.000 2.296 276 K HA 0.243 4.561 4.320 -0.002 0.000 0.200 276 K C 1.645 178.118 176.600 -0.212 0.000 1.048 276 K CA 0.546 56.677 56.287 -0.261 0.000 0.966 276 K CB 0.054 32.445 32.500 -0.181 0.000 0.754 276 K HN 0.287 nan 8.250 nan 0.000 0.466 277 R N -0.874 119.466 120.500 -0.267 0.000 2.700 277 R HA 0.093 4.431 4.340 -0.002 0.000 0.377 277 R C 0.639 176.793 176.300 -0.243 0.000 1.130 277 R CA -0.037 55.930 56.100 -0.223 0.000 1.055 277 R CB 0.073 30.245 30.300 -0.213 0.000 1.387 277 R HN 0.241 nan 8.270 nan 0.000 0.580 278 H N 0.619 119.531 119.070 -0.263 0.000 2.352 278 H HA -0.112 4.442 4.556 -0.002 0.000 0.299 278 H C 1.898 177.185 175.328 -0.069 0.000 1.097 278 H CA 2.343 58.328 56.048 -0.104 0.000 1.311 278 H CB 0.319 30.108 29.762 0.045 0.000 1.377 278 H HN 0.303 nan 8.280 nan 0.000 0.504 279 A N 0.351 123.147 122.820 -0.039 0.000 1.898 279 A HA -0.140 4.178 4.320 -0.002 0.000 0.216 279 A C 2.237 179.740 177.584 -0.135 0.000 1.181 279 A CA 1.707 53.697 52.037 -0.080 0.000 0.620 279 A CB -0.373 18.623 19.000 -0.007 0.000 0.819 279 A HN 0.579 nan 8.150 nan 0.000 0.442 280 E N -0.610 119.528 120.200 -0.103 0.000 2.110 280 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 280 E C 1.865 178.402 176.600 -0.106 0.000 0.988 280 E CA 1.365 57.710 56.400 -0.092 0.000 0.804 280 E CB -0.356 29.324 29.700 -0.034 0.000 0.745 280 E HN 0.804 nan 8.360 nan 0.000 0.458 281 H N -0.213 118.646 119.070 -0.352 0.000 2.276 281 H HA -0.070 4.484 4.556 -0.002 0.000 0.301 281 H C 2.015 176.889 175.328 -0.757 0.000 1.073 281 H CA 0.969 56.647 56.048 -0.617 0.000 1.311 281 H CB 0.042 29.333 29.762 -0.785 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.461 121.717 120.570 -0.522 0.000 2.181 282 I HA -0.331 3.838 4.170 -0.002 0.000 0.247 282 I C 2.455 178.504 176.117 -0.114 0.000 1.081 282 I CA 1.461 62.574 61.300 -0.312 0.000 1.340 282 I CB -0.801 37.015 38.000 -0.307 0.000 1.036 282 I HN 0.257 nan 8.210 nan 0.000 0.417 283 K N 0.562 120.873 120.400 -0.148 0.000 2.103 283 K HA -0.150 4.168 4.320 -0.002 0.000 0.207 283 K C 1.809 178.364 176.600 -0.075 0.000 1.048 283 K CA 0.905 57.118 56.287 -0.122 0.000 0.930 283 K CB 0.156 32.520 32.500 -0.227 0.000 0.716 283 K HN 0.227 nan 8.250 nan 0.000 0.444 284 L N -0.912 120.270 121.223 -0.069 0.000 2.226 284 L HA -0.046 4.293 4.340 -0.002 0.000 0.218 284 L C 1.017 178.080 176.870 0.323 0.000 1.162 284 L CA 0.769 55.718 54.840 0.182 0.000 2.417 284 L CB -1.067 41.088 42.059 0.160 0.000 2.139 284 L HN 0.277 nan 8.230 nan 0.000 1.037 285 Y N 0.504 120.835 120.300 0.051 0.000 4.808 285 Y HA -0.274 4.275 4.550 -0.002 0.000 0.212 285 Y C 0.868 176.801 175.900 0.054 0.000 1.003 285 Y CA 0.340 58.466 58.100 0.043 0.000 1.871 285 Y CB -1.474 37.004 38.460 0.031 0.000 1.610 285 Y HN 0.700 nan 8.280 nan 0.000 0.556 286 G N -0.114 108.807 108.800 0.201 0.000 2.906 286 G HA2 0.120 4.079 3.960 -0.002 0.000 0.686 286 G HA3 0.120 4.079 3.960 -0.002 0.000 0.686 286 G C -0.364 174.598 174.900 0.105 0.000 1.170 286 G CA -0.589 44.584 45.100 0.120 0.000 0.775 286 G HN 0.796 nan 8.290 nan 0.000 0.630 287 S N 0.791 116.537 115.700 0.076 0.000 2.592 287 S HA 0.515 4.983 4.470 -0.002 0.000 0.271 287 S C 0.697 175.294 174.600 -0.005 0.000 1.326 287 S CA 0.399 58.634 58.200 0.058 0.000 1.024 287 S CB 1.233 64.470 63.200 0.063 0.000 0.921 287 S HN 2.037 nan 8.310 nan 0.000 0.527 288 D N -0.481 119.932 120.400 0.021 0.000 2.733 288 D HA -0.226 4.412 4.640 -0.002 0.000 0.228 288 D C 0.346 176.649 176.300 0.005 0.000 1.182 288 D CA 0.920 54.932 54.000 0.019 0.000 0.620 288 D CB -1.762 39.061 40.800 0.038 0.000 1.027 288 D HN 0.549 nan 8.370 nan 0.000 0.415 289 N N 0.732 119.453 118.700 0.034 0.000 2.453 289 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 289 N C 1.024 176.581 175.510 0.077 0.000 1.041 289 N CA 1.324 54.408 53.050 0.058 0.000 0.900 289 N CB -0.031 38.510 38.487 0.090 0.000 0.961 289 N HN 0.556 nan 8.380 nan 0.000 0.443 290 D N -0.155 120.291 120.400 0.076 0.000 2.263 290 D HA -0.202 4.437 4.640 -0.002 0.000 0.208 290 D C 1.367 177.719 176.300 0.086 0.000 0.971 290 D CA 1.029 55.077 54.000 0.081 0.000 0.867 290 D CB -0.675 40.171 40.800 0.076 0.000 0.929 290 D HN 0.496 nan 8.370 nan 0.000 0.492 291 M N -1.215 118.443 119.600 0.095 0.000 2.581 291 M HA 0.300 4.779 4.480 -0.002 0.000 0.224 291 M C 0.811 177.181 176.300 0.116 0.000 1.171 291 M CA -0.164 55.204 55.300 0.113 0.000 0.993 291 M CB 0.009 32.698 32.600 0.148 0.000 1.685 291 M HN -0.110 nan 8.290 nan 0.000 0.479 302 M N 2.680 122.358 119.600 0.131 0.000 2.319 302 M HA 0.002 4.480 4.480 -0.002 0.000 0.265 302 M C 1.867 178.333 176.300 0.277 0.000 1.068 302 M CA 2.069 57.478 55.300 0.181 0.000 1.118 302 M CB -1.309 31.364 32.600 0.121 0.000 1.395 302 M HN 0.919 nan 8.290 nan 0.000 0.435 303 T N -3.037 111.628 114.554 0.185 0.000 3.000 303 T HA 0.408 4.756 4.350 -0.002 0.000 0.248 303 T C 0.791 175.506 174.700 0.026 0.000 1.034 303 T CA 0.095 62.288 62.100 0.154 0.000 1.060 303 T CB 0.035 68.952 68.868 0.082 0.000 0.983 303 T HN 0.201 nan 8.240 nan 0.000 0.482 304 A N 1.407 124.207 122.820 -0.033 0.000 2.331 304 A HA 0.661 4.980 4.320 -0.002 0.000 0.283 304 A C -0.952 176.442 177.584 -0.318 0.000 1.142 304 A CA -0.704 51.255 52.037 -0.131 0.000 0.812 304 A CB 0.112 19.077 19.000 -0.057 0.000 1.074 304 A HN 0.540 nan 8.150 nan 0.000 0.497 305 F N 2.936 122.597 119.950 -0.482 0.000 2.467 305 F HA 0.601 5.126 4.527 -0.002 0.000 0.336 305 F C 0.332 176.022 175.800 -0.182 0.000 1.123 305 F CA 0.180 57.922 58.000 -0.430 0.000 0.964 305 F CB 1.628 40.346 39.000 -0.470 0.000 1.136 305 F HN 0.715 nan 8.300 nan 0.000 0.447 306 S N 3.501 118.914 115.700 -0.478 0.000 2.607 306 S HA 0.889 5.357 4.470 -0.002 0.000 0.273 306 S C -1.099 173.281 174.600 -0.367 0.000 1.148 306 S CA -0.296 57.774 58.200 -0.216 0.000 0.833 306 S CB 1.631 64.757 63.200 -0.124 0.000 1.130 306 S HN 1.058 nan 8.310 nan 0.000 0.470 307 S N -0.251 115.376 115.700 -0.122 0.000 2.570 307 S HA 0.979 5.448 4.470 -0.002 0.000 0.270 307 S C -0.244 174.332 174.600 -0.040 0.000 1.149 307 S CA -0.388 57.756 58.200 -0.093 0.000 0.837 307 S CB 1.082 64.277 63.200 -0.007 0.000 1.124 307 S HN 2.239 nan 8.310 nan 0.000 0.465 308 G N 0.152 108.931 108.800 -0.034 0.000 2.387 308 G HA2 0.485 4.444 3.960 -0.002 0.000 0.294 308 G HA3 0.485 4.444 3.960 -0.002 0.000 0.294 308 G C -1.417 173.472 174.900 -0.018 0.000 1.509 308 G CA -0.469 44.617 45.100 -0.023 0.000 0.806 308 G HN 1.051 nan 8.290 nan 0.000 0.546 309 V N 1.115 121.019 119.914 -0.017 0.000 2.811 309 V HA 0.431 4.550 4.120 -0.002 0.000 0.302 309 V C 1.522 177.608 176.094 -0.014 0.000 1.063 309 V CA 0.833 63.123 62.300 -0.017 0.000 1.088 309 V CB 1.104 32.914 31.823 -0.021 0.000 0.982 309 V HN 2.527 nan 8.190 nan 0.000 0.485 310 A N 3.776 126.589 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.116 4.320 -0.002 0.000 0.261 310 A C 0.358 177.939 177.584 -0.005 0.000 1.316 310 A CA 0.987 53.022 52.037 -0.003 0.000 0.752 310 A CB -1.374 17.623 19.000 -0.004 0.000 1.166 310 A HN 0.847 nan 8.150 nan 0.000 0.311 311 N N 0.043 118.740 118.700 -0.004 0.000 2.653 311 N HA 0.251 4.989 4.740 -0.002 0.000 0.261 311 N C 0.610 176.112 175.510 -0.012 0.000 1.216 311 N CA -0.545 52.497 53.050 -0.013 0.000 0.784 311 N CB 0.775 39.247 38.487 -0.024 0.000 1.327 311 N HN 0.511 nan 8.380 nan 0.000 0.539 312 R N 0.140 120.639 120.500 -0.002 0.000 2.346 312 R HA 0.112 4.451 4.340 -0.002 0.000 0.199 312 R C 1.378 177.675 176.300 -0.005 0.000 1.015 312 R CA 0.650 56.755 56.100 0.008 0.000 1.058 312 R CB 0.293 30.608 30.300 0.025 0.000 0.921 312 R HN 0.370 nan 8.270 nan 0.000 0.475 313 G N 0.068 108.856 108.800 -0.020 0.000 2.762 313 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.209 313 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.209 313 G C 0.440 175.311 174.900 -0.049 0.000 1.134 313 G CA -0.186 44.899 45.100 -0.026 0.000 0.781 313 G HN 0.237 nan 8.290 nan 0.000 0.528 314 S N 0.216 115.875 115.700 -0.068 0.000 2.645 314 S HA 0.418 4.886 4.470 -0.002 0.000 0.266 314 S C 1.270 175.776 174.600 -0.157 0.000 1.258 314 S CA -0.054 58.075 58.200 -0.119 0.000 0.990 314 S CB 1.761 64.890 63.200 -0.120 0.000 0.967 314 S HN -0.001 nan 8.310 nan 0.000 0.556 315 S N -0.043 115.487 115.700 -0.283 0.000 2.371 315 S HA 0.140 4.608 4.470 -0.002 0.000 0.224 315 S C 0.649 175.116 174.600 -0.221 0.000 1.029 315 S CA 0.677 58.694 58.200 -0.305 0.000 0.978 315 S CB -0.300 62.511 63.200 -0.647 0.000 0.833 315 S HN 0.569 nan 8.310 nan 0.000 0.466 316 I N 1.358 121.771 120.570 -0.263 0.000 2.465 316 I HA 0.450 4.618 4.170 -0.002 0.000 0.291 316 I C -0.111 175.997 176.117 -0.015 0.000 1.014 316 I CA -0.444 60.831 61.300 -0.042 0.000 1.093 316 I CB 1.719 39.727 38.000 0.014 0.000 1.267 316 I HN 0.088 nan 8.210 nan 0.000 0.431 317 R N 6.766 127.303 120.500 0.061 0.000 2.480 317 R HA 0.640 4.978 4.340 -0.002 0.000 0.306 317 R C -1.401 174.946 176.300 0.080 0.000 0.958 317 R CA -0.567 55.558 56.100 0.041 0.000 0.861 317 R CB 1.633 31.948 30.300 0.025 0.000 1.171 317 R HN 0.593 nan 8.270 nan 0.000 0.445 318 I N 6.467 127.057 120.570 0.033 0.000 2.304 318 I HA 0.285 4.453 4.170 -0.002 0.000 0.291 318 I C -2.011 174.079 176.117 -0.046 0.000 1.018 318 I CA -2.537 58.763 61.300 -0.002 0.000 1.260 318 I CB 1.572 39.565 38.000 -0.012 0.000 1.390 318 I HN 0.399 nan 8.210 nan 0.000 0.475 319 P HA 0.013 nan 4.420 nan 0.000 0.262 319 P C 0.696 177.946 177.300 -0.083 0.000 1.182 319 P CA 0.019 63.066 63.100 -0.087 0.000 0.761 319 P CB 0.533 32.124 31.700 -0.181 0.000 0.795 320 R N 2.469 122.944 120.500 -0.040 0.000 2.103 320 R HA -0.178 4.160 4.340 -0.002 0.000 0.242 320 R C 1.772 178.038 176.300 -0.056 0.000 1.142 320 R CA 2.399 58.477 56.100 -0.038 0.000 0.960 320 R CB -0.532 29.758 30.300 -0.017 0.000 0.858 320 R HN 0.496 nan 8.270 nan 0.000 0.439 321 S N 0.103 115.770 115.700 -0.055 0.000 2.359 321 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 321 S C 2.074 176.594 174.600 -0.133 0.000 1.039 321 S CA 1.705 59.864 58.200 -0.068 0.000 1.042 321 S CB -0.652 62.529 63.200 -0.033 0.000 0.915 321 S HN 0.149 nan 8.310 nan 0.000 0.439 322 V N 2.468 122.267 119.914 -0.191 0.000 2.255 322 V HA -0.260 3.858 4.120 -0.002 0.000 0.247 322 V C 2.837 178.827 176.094 -0.173 0.000 1.051 322 V CA 1.840 63.989 62.300 -0.251 0.000 1.018 322 V CB -1.467 30.154 31.823 -0.335 0.000 0.641 322 V HN 0.593 nan 8.190 nan 0.000 0.445 323 A N 0.208 122.957 122.820 -0.118 0.000 1.873 323 A HA -0.313 4.006 4.320 -0.002 0.000 0.218 323 A C 2.471 180.020 177.584 -0.059 0.000 1.193 323 A CA 3.301 55.296 52.037 -0.070 0.000 0.629 323 A CB -0.963 18.007 19.000 -0.050 0.000 0.826 323 A HN 0.559 nan 8.150 nan 0.000 0.447 324 K N -0.250 120.113 120.400 -0.061 0.000 2.152 324 K HA -0.120 4.198 4.320 -0.002 0.000 0.206 324 K C 1.698 178.270 176.600 -0.047 0.000 1.048 324 K CA 1.857 58.119 56.287 -0.042 0.000 0.933 324 K CB -0.654 31.825 32.500 -0.035 0.000 0.721 324 K HN 0.763 nan 8.250 nan 0.000 0.447 325 E N -2.013 118.122 120.200 -0.108 0.000 2.452 325 E HA 0.185 4.533 4.350 -0.002 0.000 0.197 325 E C 1.048 177.608 176.600 -0.066 0.000 1.022 325 E CA 0.301 56.616 56.400 -0.143 0.000 0.890 325 E CB 0.442 29.925 29.700 -0.361 0.000 0.918 325 E HN 0.664 nan 8.360 nan 0.000 0.496 326 G N 1.285 110.062 108.800 -0.038 0.000 2.179 326 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.260 326 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.260 326 G C -0.167 174.866 174.900 0.222 0.000 0.977 326 G CA 0.912 46.074 45.100 0.103 0.000 0.641 326 G HN 0.326 nan 8.290 nan 0.000 0.533 327 Y N -3.444 116.870 120.300 0.023 0.000 2.641 327 Y HA 0.718 5.266 4.550 -0.003 0.000 0.333 327 Y C 0.632 176.552 175.900 0.032 0.000 1.174 327 Y CA -0.560 57.564 58.100 0.040 0.000 1.057 327 Y CB 0.821 39.309 38.460 0.047 0.000 1.322 327 Y HN 1.521 nan 8.280 nan 0.000 0.457 328 G N 0.748 109.628 108.800 0.133 0.000 2.350 328 G HA2 0.287 4.245 3.960 -0.002 0.000 0.085 328 G HA3 0.287 4.245 3.960 -0.002 0.000 0.085 328 G C -1.702 173.311 174.900 0.188 0.000 1.159 328 G CA 0.013 45.170 45.100 0.095 0.000 1.146 328 G HN 1.518 nan 8.290 nan 0.000 0.449 329 Y N -0.563 119.791 120.300 0.091 0.000 2.677 329 Y HA 0.855 5.404 4.550 -0.002 0.000 0.334 329 Y C -0.655 175.339 175.900 0.157 0.000 1.154 329 Y CA -1.929 56.215 58.100 0.074 0.000 1.070 329 Y CB 0.973 39.430 38.460 -0.005 0.000 1.294 329 Y HN 1.129 nan 8.280 nan 0.000 0.475 330 F N -0.903 119.196 119.950 0.248 0.000 2.579 330 F HA 0.722 5.248 4.527 -0.002 0.000 0.324 330 F C -0.771 175.211 175.800 0.304 0.000 1.058 330 F CA -1.358 56.737 58.000 0.159 0.000 0.944 330 F CB 2.113 41.182 39.000 0.115 0.000 1.245 330 F HN 0.677 nan 8.300 nan 0.000 0.477 331 E N 1.689 122.111 120.200 0.370 0.000 2.092 331 E HA 0.112 4.461 4.350 -0.002 0.000 0.271 331 E C -1.557 175.190 176.600 0.246 0.000 0.919 331 E CA -0.679 55.870 56.400 0.249 0.000 0.760 331 E CB 0.769 30.595 29.700 0.210 0.000 1.106 331 E HN 0.678 nan 8.360 nan 0.000 0.408 332 D N 4.391 124.937 120.400 0.244 0.000 2.352 332 D HA 0.064 4.703 4.640 -0.002 0.000 0.245 332 D C 0.395 176.704 176.300 0.016 0.000 1.224 332 D CA -0.100 54.039 54.000 0.233 0.000 0.879 332 D CB 0.600 41.628 40.800 0.381 0.000 1.057 332 D HN 0.500 nan 8.370 nan 0.000 0.491 333 R N 3.127 123.553 120.500 -0.124 0.000 2.334 333 R HA 0.157 4.496 4.340 -0.002 0.000 0.220 333 R C 1.444 177.663 176.300 -0.135 0.000 0.917 333 R CA -0.091 55.734 56.100 -0.459 0.000 1.073 333 R CB 0.540 30.512 30.300 -0.548 0.000 1.056 333 R HN 0.294 nan 8.270 nan 0.000 0.506 334 R N 0.998 121.538 120.500 0.067 0.000 2.093 334 R HA 0.051 4.389 4.340 -0.002 0.000 0.224 334 R C -1.584 174.824 176.300 0.181 0.000 1.101 334 R CA 0.154 56.384 56.100 0.215 0.000 0.979 334 R CB -1.208 29.356 30.300 0.439 0.000 0.877 334 R HN 0.143 nan 8.270 nan 0.000 0.441 335 P HA 0.024 nan 4.420 nan 0.000 0.268 335 P C -0.859 176.411 177.300 -0.051 0.000 1.204 335 P CA 0.282 63.197 63.100 -0.309 0.000 0.768 335 P CB 1.053 32.380 31.700 -0.621 0.000 0.842 336 A N 2.517 125.333 122.820 -0.007 0.000 2.287 336 A HA 0.262 4.580 4.320 -0.002 0.000 0.273 336 A C 1.938 179.521 177.584 -0.002 0.000 1.091 336 A CA 0.176 52.229 52.037 0.026 0.000 0.817 336 A CB -0.153 18.869 19.000 0.037 0.000 1.069 336 A HN 0.492 nan 8.150 nan 0.000 0.492 337 S N 0.382 116.105 115.700 0.038 0.000 2.402 337 S HA -0.188 4.281 4.470 -0.002 0.000 0.233 337 S C 1.333 175.969 174.600 0.060 0.000 1.030 337 S CA 1.930 60.177 58.200 0.078 0.000 1.003 337 S CB -0.643 62.652 63.200 0.158 0.000 0.813 337 S HN 0.900 nan 8.310 nan 0.000 0.477 338 N N 0.835 119.555 118.700 0.033 0.000 2.313 338 N HA 0.097 4.835 4.740 -0.002 0.000 0.207 338 N C 0.064 175.531 175.510 -0.071 0.000 1.141 338 N CA -0.308 52.736 53.050 -0.011 0.000 0.830 338 N CB -0.687 37.823 38.487 0.038 0.000 1.008 338 N HN 0.329 nan 8.380 nan 0.000 0.481 339 I N 1.369 121.877 120.570 -0.104 0.000 2.836 339 I HA 0.070 4.239 4.170 -0.002 0.000 0.285 339 I C -0.041 175.985 176.117 -0.152 0.000 1.174 339 I CA -1.002 60.245 61.300 -0.089 0.000 1.405 339 I CB 0.484 38.401 38.000 -0.138 0.000 1.385 339 I HN 0.088 nan 8.210 nan 0.000 0.594 340 D N 8.742 129.149 120.400 0.011 0.000 2.347 340 D HA 0.232 4.870 4.640 -0.002 0.000 0.235 340 D C -1.735 174.560 176.300 -0.009 0.000 1.149 340 D CA -2.172 51.885 54.000 0.095 0.000 0.850 340 D CB 1.400 42.449 40.800 0.415 0.000 1.061 340 D HN 0.285 nan 8.370 nan 0.000 0.487 341 P HA -0.234 nan 4.420 nan 0.000 0.217 341 P C 1.032 178.287 177.300 -0.075 0.000 1.151 341 P CA 1.208 64.130 63.100 -0.296 0.000 0.849 341 P CB 0.067 31.451 31.700 -0.527 0.000 0.787 342 Y N -0.055 120.369 120.300 0.207 0.000 2.114 342 Y HA -0.160 4.388 4.550 -0.003 0.000 0.282 342 Y C 2.803 178.821 175.900 0.197 0.000 1.165 342 Y CA 0.751 59.008 58.100 0.262 0.000 1.148 342 Y CB -1.731 36.940 38.460 0.350 0.000 0.972 342 Y HN -0.139 nan 8.280 nan 0.000 0.504 343 L N -1.534 119.905 121.223 0.360 0.000 2.027 343 L HA -0.186 4.153 4.340 -0.002 0.000 0.206 343 L C 2.363 179.306 176.870 0.123 0.000 1.074 343 L CA 0.901 55.883 54.840 0.237 0.000 0.745 343 L CB -0.868 41.368 42.059 0.296 0.000 0.898 343 L HN 0.078 nan 8.230 nan 0.000 0.433 344 V N 0.204 120.156 119.914 0.063 0.000 2.237 344 V HA -0.302 3.817 4.120 -0.002 0.000 0.245 344 V C 2.794 178.852 176.094 -0.060 0.000 1.046 344 V CA 2.540 64.830 62.300 -0.016 0.000 1.007 344 V CB -0.811 30.896 31.823 -0.193 0.000 0.638 344 V HN 0.680 nan 8.190 nan 0.000 0.445 345 T N -1.649 112.794 114.554 -0.184 0.000 2.788 345 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 345 T C 1.917 176.675 174.700 0.096 0.000 1.044 345 T CA 1.536 63.398 62.100 -0.397 0.000 1.139 345 T CB -0.914 67.486 68.868 -0.781 0.000 0.867 345 T HN 0.495 nan 8.240 nan 0.000 0.454 346 G N 1.428 110.281 108.800 0.090 0.000 2.511 346 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.216 346 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.216 346 G C 1.480 176.342 174.900 -0.063 0.000 1.218 346 G CA 0.744 45.793 45.100 -0.085 0.000 0.788 346 G HN 0.549 nan 8.290 nan 0.000 0.560 347 I N 0.111 120.662 120.570 -0.033 0.000 2.676 347 I HA -0.023 4.145 4.170 -0.002 0.000 0.259 347 I C 2.564 178.690 176.117 0.014 0.000 1.194 347 I CA 0.920 62.181 61.300 -0.066 0.000 1.473 347 I CB 0.057 37.933 38.000 -0.206 0.000 1.096 347 I HN 0.284 nan 8.210 nan 0.000 0.443 348 M N 0.074 119.735 119.600 0.102 0.000 2.086 348 M HA -0.256 4.223 4.480 -0.002 0.000 0.261 348 M C 2.504 179.007 176.300 0.338 0.000 1.067 348 M CA 2.090 57.596 55.300 0.344 0.000 1.116 348 M CB -0.769 32.118 32.600 0.479 0.000 1.348 348 M HN 0.440 nan 8.290 nan 0.000 0.407 349 C N 0.571 120.050 119.300 0.298 0.000 2.432 349 C HA -0.170 4.289 4.460 -0.002 0.000 0.277 349 C C 2.661 177.652 174.990 0.002 0.000 1.249 349 C CA 1.806 60.929 59.018 0.175 0.000 1.725 349 C CB -1.299 26.517 27.740 0.127 0.000 2.028 349 C HN 0.801 nan 8.230 nan 0.000 0.477 350 E N 0.130 120.336 120.200 0.011 0.000 2.086 350 E HA -0.302 4.047 4.350 -0.002 0.000 0.200 350 E C 1.995 178.622 176.600 0.045 0.000 1.012 350 E CA 2.599 59.010 56.400 0.019 0.000 0.812 350 E CB -0.378 29.337 29.700 0.024 0.000 0.743 350 E HN 0.794 nan 8.360 nan 0.000 0.453 351 T N -2.326 112.300 114.554 0.120 0.000 3.051 351 T HA 0.095 4.443 4.350 -0.002 0.000 0.255 351 T C 1.796 176.543 174.700 0.079 0.000 1.085 351 T CA 0.655 62.821 62.100 0.110 0.000 1.109 351 T CB 0.284 69.251 68.868 0.164 0.000 0.921 351 T HN 0.072 nan 8.240 nan 0.000 0.488 352 V N 0.380 120.362 119.914 0.113 0.000 2.599 352 V HA 0.046 4.164 4.120 -0.002 0.000 0.245 352 V C 2.711 178.813 176.094 0.014 0.000 1.046 352 V CA 1.162 63.526 62.300 0.106 0.000 1.065 352 V CB -0.255 31.703 31.823 0.225 0.000 0.703 352 V HN 0.643 nan 8.190 nan 0.000 0.464 353 C N -0.424 118.808 119.300 -0.113 0.000 2.611 353 C HA 0.638 5.097 4.460 -0.002 0.000 0.282 353 C C 1.166 175.985 174.990 -0.284 0.000 1.321 353 C CA 0.230 59.056 59.018 -0.319 0.000 1.747 353 C CB -0.462 26.842 27.740 -0.727 0.000 2.124 353 C HN 0.741 nan 8.230 nan 0.000 0.531 354 G N 0.268 108.968 108.800 -0.165 0.000 2.535 354 G HA2 0.456 4.414 3.960 -0.002 0.000 0.662 354 G HA3 0.456 4.414 3.960 -0.002 0.000 0.662 354 G C -0.547 174.457 174.900 0.174 0.000 1.417 354 G CA -0.425 44.717 45.100 0.071 0.000 0.866 354 G HN 0.611 nan 8.290 nan 0.000 0.647 355 A N 0.949 123.837 122.820 0.114 0.000 2.409 355 A HA 0.783 5.102 4.320 -0.002 0.000 0.246 355 A C 0.575 178.224 177.584 0.109 0.000 1.099 355 A CA 0.387 52.481 52.037 0.096 0.000 0.789 355 A CB 0.238 19.269 19.000 0.051 0.000 1.053 355 A HN 1.382 nan 8.150 nan 0.000 0.503 356 I N -0.382 120.227 120.570 0.065 0.000 2.686 356 I HA 0.223 4.392 4.170 -0.002 0.000 0.295 356 I C 0.315 176.443 176.117 0.018 0.000 1.114 356 I CA -0.606 60.714 61.300 0.034 0.000 1.038 356 I CB 2.305 40.316 38.000 0.018 0.000 1.238 356 I HN 0.903 nan 8.210 nan 0.000 0.420 357 D N 2.906 123.313 120.400 0.010 0.000 2.312 357 D HA -0.162 4.477 4.640 -0.002 0.000 0.211 357 D C 1.110 177.414 176.300 0.007 0.000 0.964 357 D CA 0.910 54.915 54.000 0.008 0.000 0.877 357 D CB -0.044 40.760 40.800 0.006 0.000 0.924 357 D HN 0.567 nan 8.370 nan 0.000 0.515 358 N N 1.131 119.834 118.700 0.004 0.000 2.409 358 N HA -0.016 4.722 4.740 -0.002 0.000 0.179 358 N C -0.276 175.237 175.510 0.004 0.000 1.032 358 N CA 0.723 53.775 53.050 0.004 0.000 0.898 358 N CB 0.339 38.823 38.487 -0.005 0.000 0.971 358 N HN 0.283 nan 8.380 nan 0.000 0.441 359 A N -0.906 121.915 122.820 0.001 0.000 2.589 359 A HA 0.460 4.779 4.320 -0.002 0.000 0.296 359 A C -1.994 175.589 177.584 -0.001 0.000 1.062 359 A CA -0.759 51.277 52.037 -0.002 0.000 0.686 359 A CB 1.261 20.248 19.000 -0.021 0.000 1.282 359 A HN 0.156 nan 8.150 nan 0.000 0.404 360 D N 2.472 122.870 120.400 -0.003 0.000 2.421 360 D HA 0.380 5.018 4.640 -0.002 0.000 0.254 360 D C 0.862 177.150 176.300 -0.019 0.000 1.238 360 D CA -0.522 53.473 54.000 -0.009 0.000 0.919 360 D CB 0.872 41.667 40.800 -0.008 0.000 1.152 360 D HN 0.265 nan 8.370 nan 0.000 0.552 361 M N 1.453 121.037 119.600 -0.027 0.000 2.065 361 M HA -0.138 4.341 4.480 -0.002 0.000 0.259 361 M C 2.135 178.401 176.300 -0.058 0.000 1.069 361 M CA 1.508 56.787 55.300 -0.036 0.000 1.110 361 M CB -1.514 31.062 32.600 -0.041 0.000 1.328 361 M HN 0.555 nan 8.290 nan 0.000 0.405 362 T N -0.227 114.272 114.554 -0.092 0.000 2.833 362 T HA -0.146 4.202 4.350 -0.002 0.000 0.269 362 T C 1.872 176.482 174.700 -0.150 0.000 1.054 362 T CA 1.381 63.370 62.100 -0.184 0.000 1.135 362 T CB 0.039 68.805 68.868 -0.170 0.000 0.869 362 T HN 0.371 nan 8.240 nan 0.000 0.466 363 K N 0.482 120.845 120.400 -0.061 0.000 2.097 363 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 363 K C 1.183 177.809 176.600 0.043 0.000 1.049 363 K CA 0.899 57.179 56.287 -0.012 0.000 0.933 363 K CB -0.193 32.304 32.500 -0.005 0.000 0.717 363 K HN 0.385 nan 8.250 nan 0.000 0.442 364 E N 0.736 120.951 120.200 0.025 0.000 1.943 364 E HA -0.113 4.236 4.350 -0.002 0.000 0.254 364 E C -1.313 175.361 176.600 0.123 0.000 1.239 364 E CA 0.485 56.887 56.400 0.003 0.000 1.027 364 E CB -0.537 29.125 29.700 -0.063 0.000 1.087 364 E HN 0.027 nan 8.360 nan 0.000 0.437 365 F N 2.654 122.501 119.950 -0.173 0.000 3.181 365 F HA 0.118 4.643 4.527 -0.002 0.000 0.418 365 F C -0.634 175.115 175.800 -0.085 0.000 1.117 365 F CA -0.604 57.320 58.000 -0.127 0.000 1.255 365 F CB 0.298 39.248 39.000 -0.082 0.000 2.615 365 F HN 0.368 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.157 120.200 -0.071 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 366 E CA 0.000 56.344 56.400 -0.092 0.000 0.976 366 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440