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_T 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 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.228 109.035 108.800 0.012 0.000 2.258 22 G HA2 -0.312 3.648 3.960 0.001 0.000 0.233 22 G HA3 -0.312 3.648 3.960 0.001 0.000 0.233 22 G C 0.267 175.173 174.900 0.009 0.000 1.006 22 G CA 0.242 45.348 45.100 0.009 0.000 0.620 22 G HN 0.362 nan 8.290 nan 0.000 0.511 23 R N -0.409 120.098 120.500 0.011 0.000 2.549 23 R HA 0.778 5.118 4.340 0.001 0.000 0.259 23 R C -0.290 176.022 176.300 0.020 0.000 1.095 23 R CA -0.700 55.406 56.100 0.009 0.000 1.148 23 R CB 0.729 31.031 30.300 0.004 0.000 1.181 23 R HN 0.143 nan 8.270 nan 0.000 0.571 24 I N 1.429 122.010 120.570 0.020 0.000 2.608 24 I HA 0.384 4.554 4.170 0.001 0.000 0.295 24 I C -0.482 175.662 176.117 0.045 0.000 1.049 24 I CA -0.940 60.382 61.300 0.037 0.000 1.063 24 I CB 1.986 40.005 38.000 0.031 0.000 1.248 24 I HN 0.474 nan 8.210 nan 0.000 0.424 25 I N 4.553 125.168 120.570 0.074 0.000 2.354 25 I HA 0.590 4.760 4.170 0.001 0.000 0.292 25 I C 0.119 176.318 176.117 0.137 0.000 0.989 25 I CA -0.713 60.643 61.300 0.095 0.000 1.188 25 I CB 1.803 39.867 38.000 0.107 0.000 1.342 25 I HN 0.602 nan 8.210 nan 0.000 0.457 26 A N 4.906 127.820 122.820 0.157 0.000 2.273 26 A HA 0.535 4.855 4.320 0.001 0.000 0.315 26 A C -0.458 177.337 177.584 0.352 0.000 1.256 26 A CA -0.480 51.699 52.037 0.236 0.000 0.851 26 A CB 0.808 19.960 19.000 0.255 0.000 1.172 26 A HN 0.692 nan 8.150 nan 0.000 0.508 27 E N 1.898 122.292 120.200 0.324 0.000 2.152 27 E HA 0.414 4.765 4.350 0.001 0.000 0.285 27 E C -1.529 175.298 176.600 0.378 0.000 1.043 27 E CA 0.008 56.618 56.400 0.350 0.000 0.839 27 E CB 0.170 30.027 29.700 0.261 0.000 1.069 27 E HN 0.487 nan 8.360 nan 0.000 0.399 28 Y N 3.025 123.506 120.300 0.301 0.000 2.336 28 Y HA 0.339 4.889 4.550 0.001 0.000 0.335 28 Y C -0.132 175.871 175.900 0.172 0.000 1.046 28 Y CA -0.652 57.639 58.100 0.319 0.000 1.198 28 Y CB 1.096 39.886 38.460 0.550 0.000 1.182 28 Y HN 0.232 nan 8.280 nan 0.000 0.502 29 V N 4.849 124.830 119.914 0.111 0.000 2.495 29 V HA 0.471 4.591 4.120 0.001 0.000 0.298 29 V C -0.756 175.359 176.094 0.035 0.000 1.031 29 V CA -0.990 61.199 62.300 -0.185 0.000 0.871 29 V CB 0.928 32.430 31.823 -0.535 0.000 0.988 29 V HN 0.845 nan 8.190 nan 0.000 0.432 30 W N 4.300 125.449 121.300 -0.253 0.000 3.039 30 W HA 0.879 5.540 4.660 0.001 0.000 0.354 30 W C -1.612 174.682 176.519 -0.375 0.000 1.206 30 W CA -1.242 55.938 57.345 -0.275 0.000 1.134 30 W CB 0.985 30.301 29.460 -0.241 0.000 1.493 30 W HN 0.361 nan 8.180 nan 0.000 0.591 31 I N 3.083 123.531 120.570 -0.202 0.000 2.392 31 I HA 0.223 4.394 4.170 0.001 0.000 0.295 31 I C -0.039 175.956 176.117 -0.203 0.000 0.985 31 I CA -0.754 60.281 61.300 -0.443 0.000 1.221 31 I CB 1.033 38.613 38.000 -0.699 0.000 1.366 31 I HN 0.514 nan 8.210 nan 0.000 0.467 32 D N 4.181 124.386 120.400 -0.325 0.000 2.564 32 D HA 0.195 4.836 4.640 0.001 0.000 0.273 32 D C 0.984 176.922 176.300 -0.604 0.000 1.192 32 D CA -0.678 53.149 54.000 -0.290 0.000 1.080 32 D CB 0.809 41.436 40.800 -0.288 0.000 1.160 32 D HN 0.566 nan 8.370 nan 0.000 0.607 33 G N -1.718 106.620 108.800 -0.770 0.000 3.088 33 G HA2 0.172 4.133 3.960 0.001 0.000 0.212 33 G HA3 0.172 4.133 3.960 0.001 0.000 0.212 33 G C 0.756 175.167 174.900 -0.815 0.000 1.173 33 G CA 0.898 45.060 45.100 -1.563 0.000 0.779 33 G HN 0.760 nan 8.290 nan 0.000 0.540 34 T N -3.567 110.707 114.554 -0.466 0.000 2.780 34 T HA 0.532 4.883 4.350 0.001 0.000 0.263 34 T C 1.255 175.843 174.700 -0.186 0.000 0.993 34 T CA 0.219 62.177 62.100 -0.237 0.000 1.010 34 T CB 1.527 70.301 68.868 -0.155 0.000 1.642 34 T HN 0.064 nan 8.240 nan 0.000 0.587 35 G N 0.561 109.316 108.800 -0.074 0.000 3.702 35 G HA2 0.394 4.355 3.960 0.001 0.000 0.288 35 G HA3 0.394 4.355 3.960 0.001 0.000 0.288 35 G C -0.332 174.581 174.900 0.022 0.000 1.193 35 G CA -0.593 44.512 45.100 0.009 0.000 0.952 35 G HN 0.651 nan 8.290 nan 0.000 0.544 36 N N -0.568 118.066 118.700 -0.109 0.000 2.457 36 N HA 0.615 5.355 4.740 0.001 0.000 0.290 36 N C -0.619 174.726 175.510 -0.275 0.000 1.232 36 N CA -0.816 52.138 53.050 -0.160 0.000 0.852 36 N CB 1.667 40.016 38.487 -0.231 0.000 1.313 36 N HN -0.201 nan 8.380 nan 0.000 0.522 37 L N 1.009 122.060 121.223 -0.287 0.000 2.421 37 L HA 0.522 4.862 4.340 0.001 0.000 0.263 37 L C 0.384 176.922 176.870 -0.553 0.000 1.122 37 L CA -0.089 54.523 54.840 -0.381 0.000 0.804 37 L CB 0.270 42.253 42.059 -0.128 0.000 1.150 37 L HN 0.495 nan 8.230 nan 0.000 0.457 38 R N 0.923 120.860 120.500 -0.938 0.000 2.795 38 R HA 0.721 5.062 4.340 0.001 0.000 0.275 38 R C -0.841 174.639 176.300 -1.366 0.000 0.981 38 R CA -0.630 54.762 56.100 -1.180 0.000 0.917 38 R CB 2.274 31.594 30.300 -1.633 0.000 1.202 38 R HN 0.798 nan 8.270 nan 0.000 0.469 39 S N 0.184 115.350 115.700 -0.890 0.000 2.547 39 S HA 0.662 5.132 4.470 0.001 0.000 0.270 39 S C -1.222 173.292 174.600 -0.143 0.000 1.150 39 S CA -0.997 56.907 58.200 -0.494 0.000 0.850 39 S CB 2.630 65.697 63.200 -0.222 0.000 1.118 39 S HN 0.628 nan 8.310 nan 0.000 0.461 40 K N 0.392 120.862 120.400 0.116 0.000 2.509 40 K HA 0.820 5.140 4.320 0.001 0.000 0.266 40 K C -0.339 176.487 176.600 0.377 0.000 0.987 40 K CA -1.172 55.223 56.287 0.180 0.000 0.868 40 K CB 1.622 34.172 32.500 0.083 0.000 1.421 40 K HN 0.866 nan 8.250 nan 0.000 0.444 41 G N 0.788 109.809 108.800 0.368 0.000 2.453 41 G HA2 0.681 4.642 3.960 0.001 0.000 0.323 41 G HA3 0.681 4.642 3.960 0.001 0.000 0.323 41 G C -1.235 173.850 174.900 0.309 0.000 1.198 41 G CA -1.079 44.238 45.100 0.361 0.000 0.959 41 G HN 0.731 nan 8.290 nan 0.000 0.482 42 R N -0.243 120.326 120.500 0.114 0.000 2.651 42 R HA 0.608 4.949 4.340 0.001 0.000 0.278 42 R C -0.945 175.312 176.300 -0.073 0.000 1.010 42 R CA -0.732 55.295 56.100 -0.122 0.000 0.896 42 R CB 1.222 31.116 30.300 -0.677 0.000 1.211 42 R HN 0.364 nan 8.270 nan 0.000 0.456 43 T N 3.631 118.144 114.554 -0.068 0.000 2.919 43 T HA 0.305 4.655 4.350 0.001 0.000 0.302 43 T C 0.175 174.828 174.700 -0.077 0.000 1.031 43 T CA -0.229 61.845 62.100 -0.042 0.000 1.127 43 T CB 0.459 69.311 68.868 -0.027 0.000 0.952 43 T HN 0.298 nan 8.240 nan 0.000 0.540 44 L N 2.694 123.890 121.223 -0.045 0.000 2.341 44 L HA 0.463 4.803 4.340 0.001 0.000 0.267 44 L C 1.255 178.105 176.870 -0.034 0.000 1.009 44 L CA -1.204 53.604 54.840 -0.053 0.000 0.819 44 L CB 1.729 43.763 42.059 -0.042 0.000 1.323 44 L HN 0.464 nan 8.230 nan 0.000 0.425 45 K N 1.089 121.466 120.400 -0.039 0.000 2.148 45 K HA -0.040 4.281 4.320 0.001 0.000 0.204 45 K C 0.357 176.947 176.600 -0.017 0.000 1.050 45 K CA 1.153 57.424 56.287 -0.027 0.000 0.942 45 K CB 0.073 32.555 32.500 -0.030 0.000 0.724 45 K HN 0.517 nan 8.250 nan 0.000 0.446 46 K N 0.467 120.855 120.400 -0.019 0.000 2.512 46 K HA 0.194 4.515 4.320 0.001 0.000 0.263 46 K C -0.760 175.833 176.600 -0.011 0.000 0.966 46 K CA -0.786 55.493 56.287 -0.013 0.000 0.851 46 K CB 2.171 34.662 32.500 -0.016 0.000 1.395 46 K HN -0.208 nan 8.250 nan 0.000 0.440 47 R N 2.891 123.391 120.500 0.000 0.000 2.583 47 R HA -0.002 4.338 4.340 0.001 0.000 0.274 47 R C -0.280 176.014 176.300 -0.011 0.000 0.998 47 R CA 0.026 56.131 56.100 0.009 0.000 1.081 47 R CB 0.225 30.537 30.300 0.021 0.000 0.940 47 R HN 0.454 nan 8.270 nan 0.000 0.413 48 I N 4.311 124.869 120.570 -0.020 0.000 2.396 48 I HA 0.085 4.255 4.170 0.001 0.000 0.292 48 I C 1.308 177.417 176.117 -0.015 0.000 0.999 48 I CA 0.042 61.290 61.300 -0.087 0.000 1.310 48 I CB 1.545 39.393 38.000 -0.254 0.000 1.404 48 I HN 0.814 nan 8.210 nan 0.000 0.496 49 T N -0.118 114.424 114.554 -0.020 0.000 3.058 49 T HA 0.207 4.558 4.350 0.001 0.000 0.278 49 T C 0.365 175.121 174.700 0.093 0.000 0.974 49 T CA -0.197 61.941 62.100 0.064 0.000 0.893 49 T CB 0.153 69.042 68.868 0.035 0.000 1.138 49 T HN 0.608 nan 8.240 nan 0.000 0.529 50 S N 0.274 115.980 115.700 0.010 0.000 2.543 50 S HA 0.456 4.927 4.470 0.001 0.000 0.274 50 S C 0.633 175.185 174.600 -0.080 0.000 1.149 50 S CA -0.963 57.269 58.200 0.054 0.000 0.866 50 S CB 0.554 63.776 63.200 0.038 0.000 1.111 50 S HN 0.156 nan 8.310 nan 0.000 0.457 51 I N 0.988 121.582 120.570 0.040 0.000 2.300 51 I HA -0.191 3.979 4.170 0.001 0.000 0.252 51 I C 1.590 177.663 176.117 -0.074 0.000 1.119 51 I CA 1.361 62.636 61.300 -0.042 0.000 1.384 51 I CB -0.668 37.381 38.000 0.082 0.000 1.062 51 I HN 0.636 nan 8.210 nan 0.000 0.426 52 D N 1.118 121.494 120.400 -0.039 0.000 2.218 52 D HA -0.180 4.461 4.640 0.001 0.000 0.204 52 D C 2.185 178.454 176.300 -0.051 0.000 0.976 52 D CA 1.200 55.181 54.000 -0.032 0.000 0.853 52 D CB -0.182 40.607 40.800 -0.017 0.000 0.939 52 D HN 0.575 nan 8.370 nan 0.000 0.481 53 Q N -0.191 119.558 119.800 -0.085 0.000 2.378 53 Q HA 0.085 4.426 4.340 0.001 0.000 0.205 53 Q C 0.499 176.446 176.000 -0.089 0.000 0.954 53 Q CA 0.160 55.911 55.803 -0.087 0.000 0.901 53 Q CB 0.303 28.979 28.738 -0.104 0.000 0.981 53 Q HN 0.261 nan 8.270 nan 0.000 0.483 54 L N 3.700 124.859 121.223 -0.108 0.000 2.361 54 L HA 0.222 4.563 4.340 0.001 0.000 0.278 54 L C -1.938 174.951 176.870 0.031 0.000 1.113 54 L CA -1.868 52.939 54.840 -0.054 0.000 0.849 54 L CB 0.091 42.079 42.059 -0.118 0.000 1.155 54 L HN -0.034 nan 8.230 nan 0.000 0.452 55 P HA 0.099 nan 4.420 nan 0.000 0.271 55 P C -0.311 177.086 177.300 0.162 0.000 1.218 55 P CA -0.393 62.739 63.100 0.054 0.000 0.780 55 P CB 0.890 32.562 31.700 -0.048 0.000 0.901 56 E N 0.364 120.646 120.200 0.137 0.000 2.428 56 E HA 0.106 4.456 4.350 0.001 0.000 0.257 56 E C -0.722 176.045 176.600 0.280 0.000 1.197 56 E CA 0.444 56.976 56.400 0.220 0.000 0.974 56 E CB 0.327 30.127 29.700 0.166 0.000 0.976 56 E HN 0.431 nan 8.360 nan 0.000 0.463 57 W N 0.596 121.931 121.300 0.058 0.000 2.826 57 W HA 0.256 4.917 4.660 0.001 0.000 0.410 57 W C -1.540 174.904 176.519 -0.125 0.000 1.128 57 W CA -0.415 56.871 57.345 -0.097 0.000 1.176 57 W CB 0.427 29.686 29.460 -0.336 0.000 1.475 57 W HN 0.693 nan 8.180 nan 0.000 0.588 58 N N 0.710 119.196 118.700 -0.358 0.000 3.116 58 N HA 0.612 5.352 4.740 0.001 0.000 0.244 58 N C -1.517 173.597 175.510 -0.660 0.000 1.485 58 N CA -0.382 52.315 53.050 -0.589 0.000 0.884 58 N CB 2.602 40.624 38.487 -0.776 0.000 1.415 58 N HN 0.470 nan 8.380 nan 0.000 0.524 59 F N -2.119 117.397 119.950 -0.724 0.000 2.831 59 F HA 0.471 4.998 4.527 0.001 0.000 0.318 59 F C -1.361 174.211 175.800 -0.380 0.000 1.174 59 F CA -1.077 56.580 58.000 -0.572 0.000 0.918 59 F CB 0.757 39.362 39.000 -0.657 0.000 1.364 59 F HN 0.289 nan 8.300 nan 0.000 0.475 60 D N 0.949 121.308 120.400 -0.069 0.000 2.422 60 D HA 0.257 4.897 4.640 0.001 0.000 0.227 60 D C 1.256 177.548 176.300 -0.013 0.000 1.190 60 D CA 0.242 54.175 54.000 -0.111 0.000 0.905 60 D CB 1.079 41.865 40.800 -0.023 0.000 1.034 60 D HN 0.868 nan 8.370 nan 0.000 0.507 61 G N 2.289 110.921 108.800 -0.280 0.000 2.498 61 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 61 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 61 G C 1.430 176.345 174.900 0.024 0.000 1.119 61 G CA 0.982 46.020 45.100 -0.103 0.000 0.766 61 G HN 0.534 nan 8.290 nan 0.000 0.552 62 S N -0.086 115.602 115.700 -0.020 0.000 2.461 62 S HA 0.040 4.511 4.470 0.001 0.000 0.228 62 S C 2.104 176.716 174.600 0.020 0.000 1.005 62 S CA 1.226 59.421 58.200 -0.010 0.000 0.942 62 S CB -0.054 63.127 63.200 -0.031 0.000 0.776 62 S HN 0.136 nan 8.310 nan 0.000 0.514 63 S N 1.371 117.101 115.700 0.049 0.000 2.593 63 S HA 0.099 4.569 4.470 0.001 0.000 0.217 63 S C 1.384 176.011 174.600 0.045 0.000 0.966 63 S CA 0.740 58.966 58.200 0.043 0.000 0.914 63 S CB 0.160 63.390 63.200 0.050 0.000 0.776 63 S HN 0.906 nan 8.310 nan 0.000 0.523 64 T N -1.420 113.184 114.554 0.084 0.000 3.170 64 T HA 0.264 4.614 4.350 0.001 0.000 0.288 64 T C 0.248 174.937 174.700 -0.019 0.000 0.992 64 T CA -0.359 61.768 62.100 0.045 0.000 0.909 64 T CB -0.242 68.717 68.868 0.153 0.000 1.133 64 T HN 0.119 nan 8.240 nan 0.000 0.530 65 N N 1.687 120.386 118.700 -0.002 0.000 2.756 65 N HA -0.174 4.567 4.740 0.001 0.000 0.248 65 N C 0.266 175.790 175.510 0.023 0.000 1.062 65 N CA 1.008 54.048 53.050 -0.016 0.000 0.696 65 N CB -1.364 37.075 38.487 -0.080 0.000 0.946 65 N HN 0.837 nan 8.380 nan 0.000 0.548 66 Q N -1.872 117.986 119.800 0.098 0.000 2.143 66 Q HA 0.464 4.804 4.340 0.001 0.000 0.242 66 Q C 0.085 176.144 176.000 0.099 0.000 0.790 66 Q CA 0.554 56.479 55.803 0.204 0.000 0.954 66 Q CB 1.136 30.001 28.738 0.212 0.000 1.155 66 Q HN 0.442 nan 8.270 nan 0.000 0.474 67 A N 0.853 123.683 122.820 0.016 0.000 2.569 67 A HA 0.619 4.940 4.320 0.001 0.000 0.290 67 A C -2.464 175.059 177.584 -0.101 0.000 1.136 67 A CA -1.089 50.906 52.037 -0.070 0.000 0.710 67 A CB 0.922 19.843 19.000 -0.132 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 0.245 68 P C 0.683 177.847 177.300 -0.227 0.000 1.199 68 P CA 1.167 64.111 63.100 -0.260 0.000 0.807 68 P CB 0.766 32.161 31.700 -0.508 0.000 1.002 69 G N 0.012 108.678 108.800 -0.223 0.000 2.151 69 G HA2 -0.075 3.885 3.960 0.001 0.000 0.156 69 G HA3 -0.075 3.885 3.960 0.001 0.000 0.156 69 G C -0.164 174.787 174.900 0.085 0.000 1.017 69 G CA -0.100 44.980 45.100 -0.033 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.191 122.282 120.570 -0.799 0.000 2.648 74 I HA 0.495 4.665 4.170 0.001 0.000 0.304 74 I C -0.500 175.084 176.117 -0.890 0.000 1.009 74 I CA -0.662 60.182 61.300 -0.760 0.000 1.114 74 I CB 1.235 38.720 38.000 -0.859 0.000 1.293 74 I HN 0.173 nan 8.210 nan 0.000 0.449 75 Y N 4.245 124.337 120.300 -0.346 0.000 2.420 75 Y HA 0.628 5.179 4.550 0.001 0.000 0.334 75 Y C -0.502 175.377 175.900 -0.034 0.000 1.094 75 Y CA -0.655 57.346 58.100 -0.166 0.000 1.126 75 Y CB 1.209 39.630 38.460 -0.064 0.000 1.217 75 Y HN 0.204 nan 8.280 nan 0.000 0.462 76 L N 3.591 124.912 121.223 0.163 0.000 2.294 76 L HA 0.464 4.804 4.340 0.001 0.000 0.283 76 L C -0.604 176.445 176.870 0.298 0.000 1.015 76 L CA -0.577 54.393 54.840 0.217 0.000 0.831 76 L CB 1.041 43.223 42.059 0.205 0.000 1.217 76 L HN 0.462 nan 8.230 nan 0.000 0.420 77 K N 4.806 125.371 120.400 0.274 0.000 2.292 77 K HA 0.366 4.686 4.320 0.001 0.000 0.270 77 K C -2.408 174.299 176.600 0.178 0.000 1.062 77 K CA -1.772 54.628 56.287 0.188 0.000 0.916 77 K CB 1.150 33.687 32.500 0.062 0.000 1.166 77 K HN 0.157 nan 8.250 nan 0.000 0.458 78 P HA -0.110 nan 4.420 nan 0.000 0.264 78 P C -0.055 177.288 177.300 0.072 0.000 1.183 78 P CA 0.129 63.260 63.100 0.051 0.000 0.763 78 P CB 0.879 32.577 31.700 -0.002 0.000 0.807 79 V N 1.990 121.953 119.914 0.082 0.000 3.251 79 V HA 0.444 4.564 4.120 0.001 0.000 0.239 79 V C 0.437 176.588 176.094 0.095 0.000 1.332 79 V CA 1.171 63.536 62.300 0.109 0.000 1.224 79 V CB 0.520 32.431 31.823 0.148 0.000 1.004 79 V HN 0.675 nan 8.190 nan 0.000 0.464 80 A N -0.002 122.868 122.820 0.084 0.000 2.594 80 A HA 0.819 5.139 4.320 0.001 0.000 0.295 80 A C -1.770 175.790 177.584 -0.039 0.000 1.071 80 A CA -0.408 51.618 52.037 -0.017 0.000 0.685 80 A CB 1.688 20.703 19.000 0.024 0.000 1.285 80 A HN 0.598 nan 8.150 nan 0.000 0.405 81 Y N -1.204 118.795 120.300 -0.501 0.000 2.571 81 Y HA 0.864 5.414 4.550 0.001 0.000 0.341 81 Y C -1.663 173.853 175.900 -0.639 0.000 1.076 81 Y CA -1.624 56.253 58.100 -0.372 0.000 1.029 81 Y CB 0.873 39.232 38.460 -0.168 0.000 1.308 81 Y HN 0.705 nan 8.280 nan 0.000 0.461 82 Y N 0.323 120.643 120.300 0.033 0.000 2.625 82 Y HA 0.656 5.207 4.550 0.001 0.000 0.338 82 Y C -2.762 173.227 175.900 0.149 0.000 1.123 82 Y CA -2.999 55.097 58.100 -0.007 0.000 1.046 82 Y CB 1.895 40.416 38.460 0.101 0.000 1.299 82 Y HN 0.388 nan 8.280 nan 0.000 0.464 83 P HA -0.019 nan 4.420 nan 0.000 0.268 83 P C -0.699 176.860 177.300 0.432 0.000 1.205 83 P CA 0.087 63.349 63.100 0.271 0.000 0.771 83 P CB 0.586 32.282 31.700 -0.006 0.000 0.858 84 D N 4.469 125.109 120.400 0.401 0.000 2.336 84 D HA 0.076 4.717 4.640 0.001 0.000 0.249 84 D C -1.564 174.773 176.300 0.062 0.000 1.213 84 D CA -1.985 52.212 54.000 0.329 0.000 0.870 84 D CB 0.723 41.714 40.800 0.317 0.000 1.076 84 D HN 0.139 nan 8.370 nan 0.000 0.483 85 P HA -0.026 nan 4.420 nan 0.000 0.226 85 P C 0.766 177.502 177.300 -0.939 0.000 1.153 85 P CA 0.762 63.273 63.100 -0.982 0.000 0.777 85 P CB 0.086 30.967 31.700 -1.365 0.000 0.794 86 F N -0.521 119.295 119.950 -0.223 0.000 2.222 86 F HA 0.181 4.709 4.527 0.001 0.000 0.285 86 F C 2.458 178.203 175.800 -0.092 0.000 1.068 86 F CA 0.606 58.519 58.000 -0.146 0.000 1.265 86 F CB -0.871 38.093 39.000 -0.061 0.000 1.087 86 F HN -0.340 nan 8.300 nan 0.000 0.511 87 R N 0.561 121.164 120.500 0.172 0.000 2.189 87 R HA 0.048 4.389 4.340 0.001 0.000 0.218 87 R C 0.582 176.914 176.300 0.053 0.000 1.074 87 R CA 0.243 56.412 56.100 0.116 0.000 0.991 87 R CB -0.226 30.168 30.300 0.155 0.000 0.883 87 R HN 0.273 nan 8.270 nan 0.000 0.457 88 R N -1.527 118.972 120.500 -0.002 0.000 3.596 88 R HA -0.290 4.051 4.340 0.001 0.000 0.573 88 R C 0.848 177.222 176.300 0.123 0.000 0.241 88 R CA 1.032 57.140 56.100 0.013 0.000 1.773 88 R CB -1.478 28.756 30.300 -0.110 0.000 0.930 88 R HN 0.496 nan 8.270 nan 0.000 0.597 89 G N -0.143 108.743 108.800 0.142 0.000 2.552 89 G HA2 -0.311 3.650 3.960 0.001 0.000 0.265 89 G HA3 -0.311 3.650 3.960 0.001 0.000 0.265 89 G C -0.159 174.822 174.900 0.136 0.000 1.234 89 G CA 0.604 45.774 45.100 0.117 0.000 0.944 89 G HN 0.704 nan 8.290 nan 0.000 0.568 90 D N 1.868 122.329 120.400 0.101 0.000 2.319 90 D HA 0.119 4.760 4.640 0.001 0.000 0.230 90 D C 0.899 177.269 176.300 0.118 0.000 1.094 90 D CA -0.010 54.049 54.000 0.098 0.000 0.856 90 D CB -0.275 40.566 40.800 0.068 0.000 0.915 90 D HN 0.300 nan 8.370 nan 0.000 0.517 91 N N 1.204 119.986 118.700 0.138 0.000 2.503 91 N HA 0.228 4.969 4.740 0.001 0.000 0.267 91 N C 0.253 175.887 175.510 0.208 0.000 1.214 91 N CA -0.047 53.096 53.050 0.156 0.000 0.959 91 N CB 1.950 40.526 38.487 0.150 0.000 1.142 91 N HN 0.183 nan 8.380 nan 0.000 0.455 92 I N -1.459 119.244 120.570 0.222 0.000 2.894 92 I HA 0.421 4.591 4.170 0.001 0.000 0.302 92 I C -1.449 174.844 176.117 0.293 0.000 1.188 92 I CA -0.783 60.683 61.300 0.277 0.000 1.014 92 I CB 2.094 40.259 38.000 0.275 0.000 1.242 92 I HN 0.024 nan 8.210 nan 0.000 0.430 93 V N 6.222 126.349 119.914 0.355 0.000 2.398 93 V HA 0.431 4.551 4.120 0.001 0.000 0.286 93 V C -0.093 176.152 176.094 0.252 0.000 1.026 93 V CA -0.558 61.931 62.300 0.315 0.000 0.868 93 V CB 1.544 33.620 31.823 0.422 0.000 0.982 93 V HN 0.522 nan 8.190 nan 0.000 0.443 94 V N 6.071 126.028 119.914 0.071 0.000 2.357 94 V HA 0.358 4.478 4.120 0.001 0.000 0.284 94 V C -0.264 175.790 176.094 -0.067 0.000 1.018 94 V CA -0.606 61.651 62.300 -0.073 0.000 0.841 94 V CB 1.575 33.086 31.823 -0.519 0.000 0.991 94 V HN 0.673 nan 8.190 nan 0.000 0.437 95 L N 5.775 127.034 121.223 0.062 0.000 2.315 95 L HA 0.735 5.075 4.340 0.001 0.000 0.283 95 L C 0.343 177.264 176.870 0.084 0.000 1.089 95 L CA 0.242 55.136 54.840 0.090 0.000 0.833 95 L CB 0.488 42.665 42.059 0.198 0.000 1.170 95 L HN 0.752 nan 8.230 nan 0.000 0.442 96 A N 4.748 127.643 122.820 0.125 0.000 2.350 96 A HA 0.910 5.231 4.320 0.001 0.000 0.324 96 A C -0.472 177.226 177.584 0.190 0.000 1.118 96 A CA -0.226 51.915 52.037 0.173 0.000 0.783 96 A CB 1.170 20.329 19.000 0.265 0.000 1.236 96 A HN 1.032 nan 8.150 nan 0.000 0.457 97 A N 0.515 123.455 122.820 0.201 0.000 2.304 97 A HA 0.547 4.867 4.320 0.001 0.000 0.301 97 A C -0.143 177.544 177.584 0.171 0.000 1.132 97 A CA -0.310 51.823 52.037 0.161 0.000 0.819 97 A CB 0.146 19.279 19.000 0.221 0.000 1.094 97 A HN 0.981 nan 8.150 nan 0.000 0.492 98 C N 1.825 121.122 119.300 -0.005 0.000 2.303 98 C HA 0.543 5.003 4.460 0.001 0.000 0.341 98 C C -0.576 174.285 174.990 -0.216 0.000 1.244 98 C CA -0.222 58.795 59.018 -0.001 0.000 1.765 98 C CB -1.951 25.820 27.740 0.052 0.000 2.379 98 C HN 0.677 nan 8.230 nan 0.000 0.530 99 Y N 2.723 123.029 120.300 0.010 0.000 2.393 99 Y HA 0.343 4.894 4.550 0.001 0.000 0.341 99 Y C 0.817 176.717 175.900 -0.001 0.000 0.988 99 Y CA -0.633 57.457 58.100 -0.016 0.000 1.078 99 Y CB 0.946 39.380 38.460 -0.044 0.000 1.203 99 Y HN 0.626 nan 8.280 nan 0.000 0.453 100 N N 2.270 121.016 118.700 0.076 0.000 2.288 100 N HA -0.070 4.670 4.740 0.001 0.000 0.237 100 N C 0.803 176.352 175.510 0.065 0.000 1.311 100 N CA 0.086 53.168 53.050 0.052 0.000 0.909 100 N CB 0.455 38.944 38.487 0.003 0.000 1.167 100 N HN 0.745 nan 8.380 nan 0.000 0.476 101 N N 0.634 119.367 118.700 0.056 0.000 2.520 101 N HA -0.137 4.604 4.740 0.001 0.000 0.185 101 N C -0.030 175.430 175.510 -0.084 0.000 1.068 101 N CA 0.739 53.763 53.050 -0.044 0.000 0.911 101 N CB -0.179 38.332 38.487 0.040 0.000 0.961 101 N HN 0.418 nan 8.380 nan 0.000 0.446 102 D N 0.730 121.107 120.400 -0.038 0.000 2.178 102 D HA -0.032 4.609 4.640 0.001 0.000 0.201 102 D C 1.662 177.930 176.300 -0.053 0.000 0.980 102 D CA 1.843 55.820 54.000 -0.037 0.000 0.842 102 D CB -0.416 40.374 40.800 -0.015 0.000 0.948 102 D HN 0.535 nan 8.370 nan 0.000 0.472 103 G N -0.149 108.626 108.800 -0.042 0.000 2.218 103 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 103 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 103 G C 0.549 175.492 174.900 0.072 0.000 0.994 103 G CA 0.383 45.458 45.100 -0.041 0.000 0.637 103 G HN 0.511 nan 8.290 nan 0.000 0.505 104 T N 0.612 115.202 114.554 0.060 0.000 2.913 104 T HA 0.551 4.901 4.350 0.001 0.000 0.297 104 T C -2.610 172.118 174.700 0.047 0.000 1.029 104 T CA -1.330 60.803 62.100 0.055 0.000 1.104 104 T CB 1.867 70.740 68.868 0.008 0.000 0.964 104 T HN 0.097 nan 8.240 nan 0.000 0.532 105 P HA 0.201 nan 4.420 nan 0.000 0.271 105 P C 0.149 177.316 177.300 -0.220 0.000 1.233 105 P CA -0.372 62.475 63.100 -0.421 0.000 0.764 105 P CB 0.192 31.676 31.700 -0.362 0.000 0.825 106 N N 3.067 121.634 118.700 -0.222 0.000 2.226 106 N HA -0.147 4.593 4.740 0.001 0.000 0.232 106 N C 1.238 176.682 175.510 -0.110 0.000 1.255 106 N CA 0.631 53.620 53.050 -0.102 0.000 0.855 106 N CB 0.469 38.939 38.487 -0.029 0.000 1.095 106 N HN 0.213 nan 8.380 nan 0.000 0.444 107 K N 0.874 121.185 120.400 -0.148 0.000 2.077 107 K HA -0.226 4.094 4.320 0.001 0.000 0.213 107 K C 0.765 177.095 176.600 -0.450 0.000 1.051 107 K CA 1.765 57.827 56.287 -0.375 0.000 0.929 107 K CB -0.314 31.739 32.500 -0.745 0.000 0.715 107 K HN 0.552 nan 8.250 nan 0.000 0.451 108 F N 0.170 120.042 119.950 -0.131 0.000 2.641 108 F HA 0.130 4.657 4.527 0.001 0.000 0.302 108 F C 0.547 176.035 175.800 -0.520 0.000 1.098 108 F CA -0.669 57.126 58.000 -0.342 0.000 1.318 108 F CB 0.022 38.891 39.000 -0.219 0.000 1.035 108 F HN -0.092 nan 8.300 nan 0.000 0.551 109 N N 0.884 119.449 118.700 -0.225 0.000 2.469 109 N HA 0.021 4.761 4.740 0.001 0.000 0.239 109 N C 0.222 175.688 175.510 -0.073 0.000 1.053 109 N CA 0.184 53.096 53.050 -0.231 0.000 0.937 109 N CB 0.111 38.412 38.487 -0.309 0.000 1.163 109 N HN 0.161 nan 8.380 nan 0.000 0.509 110 H N 2.147 121.216 119.070 -0.001 0.000 2.594 110 H HA 0.161 4.717 4.556 0.001 0.000 0.279 110 H C 1.470 176.756 175.328 -0.070 0.000 1.042 110 H CA -0.109 55.964 56.048 0.042 0.000 1.177 110 H CB 0.462 30.330 29.762 0.176 0.000 1.524 110 H HN 0.565 nan 8.280 nan 0.000 0.537 111 R N 0.261 120.589 120.500 -0.285 0.000 2.075 111 R HA -0.142 4.199 4.340 0.001 0.000 0.232 111 R C 1.880 178.104 176.300 -0.127 0.000 1.126 111 R CA 1.250 56.957 56.100 -0.656 0.000 0.963 111 R CB -0.007 29.753 30.300 -0.899 0.000 0.858 111 R HN 0.259 nan 8.270 nan 0.000 0.435 112 H N 0.400 119.414 119.070 -0.092 0.000 2.293 112 H HA -0.118 4.438 4.556 0.001 0.000 0.300 112 H C 1.883 177.239 175.328 0.047 0.000 1.082 112 H CA 2.226 58.291 56.048 0.028 0.000 1.308 112 H CB -0.100 29.697 29.762 0.059 0.000 1.375 112 H HN 0.243 nan 8.280 nan 0.000 0.495 113 E N 0.238 120.464 120.200 0.044 0.000 2.049 113 E HA -0.200 4.150 4.350 0.001 0.000 0.198 113 E C 2.302 178.864 176.600 -0.063 0.000 1.007 113 E CA 1.648 58.037 56.400 -0.018 0.000 0.809 113 E CB -0.666 29.062 29.700 0.047 0.000 0.749 113 E HN 0.559 nan 8.360 nan 0.000 0.450 114 A N 0.713 123.529 122.820 -0.007 0.000 1.908 114 A HA -0.119 4.201 4.320 0.001 0.000 0.218 114 A C 2.466 180.007 177.584 -0.072 0.000 1.181 114 A CA 2.349 54.346 52.037 -0.065 0.000 0.627 114 A CB -1.191 17.913 19.000 0.173 0.000 0.818 114 A HN 0.407 nan 8.150 nan 0.000 0.445 115 A N 0.007 122.892 122.820 0.108 0.000 1.903 115 A HA -0.276 4.044 4.320 0.001 0.000 0.219 115 A C 2.081 179.707 177.584 0.069 0.000 1.191 115 A CA 2.187 54.341 52.037 0.195 0.000 0.638 115 A CB -0.605 18.451 19.000 0.094 0.000 0.823 115 A HN 0.592 nan 8.150 nan 0.000 0.451 116 K N -0.695 119.653 120.400 -0.086 0.000 2.034 116 K HA -0.192 4.129 4.320 0.001 0.000 0.214 116 K C 1.910 178.491 176.600 -0.032 0.000 1.051 116 K CA 1.817 58.056 56.287 -0.081 0.000 0.931 116 K CB -0.520 31.909 32.500 -0.118 0.000 0.715 116 K HN 0.469 nan 8.250 nan 0.000 0.446 117 L N -0.236 120.935 121.223 -0.088 0.000 2.046 117 L HA -0.191 4.149 4.340 0.001 0.000 0.208 117 L C 2.315 179.216 176.870 0.053 0.000 1.077 117 L CA 1.241 56.049 54.840 -0.053 0.000 0.747 117 L CB -0.346 41.596 42.059 -0.194 0.000 0.896 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 F N -0.424 119.641 119.950 0.191 0.000 2.186 118 F HA -0.149 4.378 4.527 0.001 0.000 0.299 118 F C 2.511 178.402 175.800 0.153 0.000 1.090 118 F CA 0.906 59.030 58.000 0.207 0.000 1.307 118 F CB -1.153 37.972 39.000 0.208 0.000 1.019 118 F HN 0.015 nan 8.300 nan 0.000 0.489 119 A N 0.093 123.067 122.820 0.257 0.000 1.898 119 A HA -0.003 4.317 4.320 0.001 0.000 0.216 119 A C 2.470 180.102 177.584 0.080 0.000 1.181 119 A CA 1.646 53.773 52.037 0.150 0.000 0.620 119 A CB -1.280 17.778 19.000 0.096 0.000 0.819 119 A HN 0.281 nan 8.150 nan 0.000 0.442 120 A N -0.779 122.053 122.820 0.020 0.000 1.865 120 A HA -0.201 4.119 4.320 0.001 0.000 0.217 120 A C 1.743 179.216 177.584 -0.185 0.000 1.191 120 A CA 1.500 53.456 52.037 -0.135 0.000 0.623 120 A CB -0.875 17.968 19.000 -0.262 0.000 0.826 120 A HN 0.668 nan 8.150 nan 0.000 0.444 121 H N -0.570 118.556 119.070 0.093 0.000 2.610 121 H HA 0.173 4.730 4.556 0.001 0.000 0.302 121 H C 1.117 176.515 175.328 0.117 0.000 1.063 121 H CA 0.218 56.325 56.048 0.099 0.000 1.159 121 H CB 0.048 29.877 29.762 0.110 0.000 1.427 121 H HN 0.566 nan 8.280 nan 0.000 0.553 122 K N 0.588 121.094 120.400 0.177 0.000 2.127 122 K HA -0.205 4.115 4.320 0.001 0.000 0.212 122 K C 1.273 177.944 176.600 0.119 0.000 1.050 122 K CA 1.930 58.307 56.287 0.150 0.000 0.929 122 K CB 0.168 32.730 32.500 0.102 0.000 0.715 122 K HN 0.251 nan 8.250 nan 0.000 0.457 123 D N 0.357 120.813 120.400 0.092 0.000 2.178 123 D HA -0.141 4.500 4.640 0.001 0.000 0.201 123 D C 1.677 178.001 176.300 0.039 0.000 0.980 123 D CA 1.133 55.167 54.000 0.056 0.000 0.842 123 D CB -0.080 40.745 40.800 0.040 0.000 0.948 123 D HN 0.265 nan 8.370 nan 0.000 0.472 124 E N 0.430 120.673 120.200 0.071 0.000 2.208 124 E HA -0.058 4.293 4.350 0.001 0.000 0.193 124 E C -0.247 176.331 176.600 -0.037 0.000 0.988 124 E CA 0.249 56.659 56.400 0.016 0.000 0.828 124 E CB 0.043 29.773 29.700 0.051 0.000 0.763 124 E HN 0.252 nan 8.360 nan 0.000 0.478 125 E N 0.305 120.522 120.200 0.028 0.000 2.252 125 E HA -0.220 4.130 4.350 0.001 0.000 0.199 125 E C -0.728 175.829 176.600 -0.071 0.000 1.352 125 E CA 0.133 56.543 56.400 0.018 0.000 0.682 125 E CB -1.848 27.810 29.700 -0.070 0.000 1.142 125 E HN 0.384 nan 8.360 nan 0.000 0.367 126 I N -0.555 120.026 120.570 0.019 0.000 2.648 126 I HA 0.123 4.293 4.170 0.001 0.000 0.284 126 I C 0.638 176.729 176.117 -0.044 0.000 1.153 126 I CA 0.250 61.471 61.300 -0.132 0.000 1.426 126 I CB 0.188 38.089 38.000 -0.164 0.000 1.381 126 I HN 0.058 nan 8.210 nan 0.000 0.571 127 W N 5.759 126.763 121.300 -0.493 0.000 2.666 127 W HA 0.598 5.258 4.660 0.001 0.000 0.334 127 W C -0.767 175.372 176.519 -0.632 0.000 1.051 127 W CA -1.036 56.056 57.345 -0.420 0.000 1.224 127 W CB 1.084 30.423 29.460 -0.202 0.000 1.405 127 W HN 0.189 nan 8.180 nan 0.000 0.513 128 F N 0.912 120.929 119.950 0.112 0.000 2.561 128 F HA 0.788 5.315 4.527 0.001 0.000 0.321 128 F C 0.712 176.474 175.800 -0.064 0.000 1.065 128 F CA -1.428 56.577 58.000 0.009 0.000 0.934 128 F CB 2.168 41.167 39.000 -0.000 0.000 1.215 128 F HN 0.317 nan 8.300 nan 0.000 0.471 129 G N 2.574 111.439 108.800 0.109 0.000 2.753 129 G HA2 0.605 4.566 3.960 0.001 0.000 0.282 129 G HA3 0.605 4.566 3.960 0.001 0.000 0.282 129 G C -1.602 173.288 174.900 -0.015 0.000 1.512 129 G CA -0.589 44.507 45.100 -0.008 0.000 1.076 129 G HN 0.523 nan 8.290 nan 0.000 0.545 130 L N 1.372 122.566 121.223 -0.049 0.000 2.325 130 L HA 0.500 4.841 4.340 0.001 0.000 0.279 130 L C 0.030 176.819 176.870 -0.136 0.000 1.054 130 L CA -0.728 54.054 54.840 -0.097 0.000 0.804 130 L CB 1.915 43.877 42.059 -0.162 0.000 1.200 130 L HN 0.500 nan 8.230 nan 0.000 0.436 131 E N 2.403 122.526 120.200 -0.128 0.000 2.173 131 E HA 0.174 4.525 4.350 0.001 0.000 0.249 131 E C -0.856 175.591 176.600 -0.255 0.000 0.923 131 E CA -0.533 55.761 56.400 -0.176 0.000 0.754 131 E CB 1.436 31.063 29.700 -0.121 0.000 1.177 131 E HN 0.316 nan 8.360 nan 0.000 0.430 132 Q N 3.013 122.545 119.800 -0.446 0.000 2.323 132 Q HA 0.070 4.410 4.340 0.001 0.000 0.257 132 Q C -0.799 175.081 176.000 -0.200 0.000 1.022 132 Q CA 0.328 55.865 55.803 -0.443 0.000 0.919 132 Q CB 0.507 28.686 28.738 -0.931 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.504 123.678 120.200 -0.042 0.000 2.214 133 E HA 0.448 4.799 4.350 0.001 0.000 0.274 133 E C -1.095 175.586 176.600 0.136 0.000 0.977 133 E CA -0.736 55.663 56.400 -0.001 0.000 0.827 133 E CB 1.113 30.772 29.700 -0.068 0.000 1.130 133 E HN 0.656 nan 8.360 nan 0.000 0.394 134 Y N -1.996 118.269 120.300 -0.058 0.000 2.655 134 Y HA 0.662 5.212 4.550 0.001 0.000 0.336 134 Y C -0.857 174.992 175.900 -0.086 0.000 1.154 134 Y CA -1.157 56.824 58.100 -0.198 0.000 1.055 134 Y CB 1.429 39.600 38.460 -0.482 0.000 1.295 134 Y HN 0.197 nan 8.280 nan 0.000 0.465 135 T N 2.628 117.177 114.554 -0.009 0.000 2.886 135 T HA 0.547 4.898 4.350 0.001 0.000 0.292 135 T C -0.756 173.994 174.700 0.083 0.000 1.012 135 T CA -0.761 61.330 62.100 -0.015 0.000 0.982 135 T CB 1.393 70.279 68.868 0.029 0.000 1.018 135 T HN 0.627 nan 8.240 nan 0.000 0.451 136 L N 2.509 123.713 121.223 -0.032 0.000 2.375 136 L HA 0.676 5.016 4.340 0.001 0.000 0.271 136 L C -0.865 175.911 176.870 -0.156 0.000 1.107 136 L CA -0.609 54.220 54.840 -0.018 0.000 0.806 136 L CB 0.581 42.611 42.059 -0.049 0.000 1.146 136 L HN 0.576 nan 8.230 nan 0.000 0.447 137 F N -0.702 119.209 119.950 -0.066 0.000 2.601 137 F HA 0.277 4.805 4.527 0.001 0.000 0.309 137 F C 0.170 176.017 175.800 0.079 0.000 1.089 137 F CA -0.958 57.015 58.000 -0.044 0.000 0.940 137 F CB 1.706 40.645 39.000 -0.101 0.000 1.273 137 F HN 0.395 nan 8.300 nan 0.000 0.450 138 D N 1.278 121.822 120.400 0.240 0.000 2.370 138 D HA 0.015 4.655 4.640 0.001 0.000 0.235 138 D C 1.219 177.590 176.300 0.118 0.000 1.228 138 D CA 0.304 54.428 54.000 0.207 0.000 0.884 138 D CB 0.545 41.459 40.800 0.189 0.000 1.201 138 D HN 0.359 nan 8.370 nan 0.000 0.456 139 M N 0.833 120.424 119.600 -0.016 0.000 2.446 139 M HA -0.158 4.323 4.480 0.001 0.000 0.263 139 M C 0.623 176.719 176.300 -0.340 0.000 1.066 139 M CA 1.218 56.377 55.300 -0.235 0.000 1.087 139 M CB -0.531 31.817 32.600 -0.420 0.000 1.406 139 M HN 0.429 nan 8.290 nan 0.000 0.459 140 Y N -0.313 120.009 120.300 0.037 0.000 2.524 140 Y HA 0.136 4.686 4.550 0.001 0.000 0.266 140 Y C 0.313 176.228 175.900 0.025 0.000 1.180 140 Y CA -0.892 57.218 58.100 0.016 0.000 1.244 140 Y CB -0.135 38.324 38.460 -0.002 0.000 1.125 140 Y HN 0.257 nan 8.280 nan 0.000 0.524 141 D N 0.505 120.997 120.400 0.153 0.000 2.981 141 D HA -0.177 4.463 4.640 0.001 0.000 0.223 141 D C -1.047 175.420 176.300 0.279 0.000 1.151 141 D CA 1.059 55.150 54.000 0.152 0.000 0.827 141 D CB -0.766 40.044 40.800 0.017 0.000 1.101 141 D HN 0.378 nan 8.370 nan 0.000 0.426 142 D N -0.462 120.074 120.400 0.226 0.000 2.269 142 D HA 0.358 4.998 4.640 0.001 0.000 0.244 142 D C 0.711 176.837 176.300 -0.291 0.000 0.992 142 D CA -0.637 53.375 54.000 0.021 0.000 0.894 142 D CB 1.750 42.518 40.800 -0.054 0.000 1.248 142 D HN -0.212 nan 8.370 nan 0.000 0.468 143 V N 1.842 121.258 119.914 -0.830 0.000 2.644 143 V HA -0.176 3.945 4.120 0.001 0.000 0.305 143 V C 0.178 175.735 176.094 -0.896 0.000 1.053 143 V CA 0.222 61.626 62.300 -1.494 0.000 1.186 143 V CB -0.392 30.090 31.823 -2.235 0.000 0.895 143 V HN 0.440 nan 8.190 nan 0.000 0.490 144 Y N 4.370 124.190 120.300 -0.800 0.000 2.650 144 Y HA 0.397 4.948 4.550 0.001 0.000 0.331 144 Y C 1.301 176.980 175.900 -0.369 0.000 1.165 144 Y CA 1.163 59.026 58.100 -0.394 0.000 1.473 144 Y CB 0.245 38.568 38.460 -0.228 0.000 1.224 144 Y HN 0.962 nan 8.280 nan 0.000 0.533 145 G N 3.606 111.929 108.800 -0.795 0.000 2.179 145 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 145 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 145 G C -0.231 174.453 174.900 -0.361 0.000 0.977 145 G CA -0.063 44.681 45.100 -0.594 0.000 0.641 145 G HN 0.611 nan 8.290 nan 0.000 0.533 146 W N 1.618 122.536 121.300 -0.637 0.000 2.190 146 W HA 0.550 5.210 4.660 0.000 0.000 0.330 146 W C -1.502 174.819 176.519 -0.329 0.000 1.299 146 W CA -2.042 55.002 57.345 -0.502 0.000 1.215 146 W CB -0.485 28.656 29.460 -0.532 0.000 1.147 146 W HN -0.019 nan 8.180 nan 0.000 0.563 147 P HA -0.155 nan 4.420 nan 0.000 0.264 147 P C -0.415 176.838 177.300 -0.080 0.000 1.156 147 P CA 0.663 63.718 63.100 -0.075 0.000 0.756 147 P CB 0.290 31.941 31.700 -0.081 0.000 0.764 148 K N 2.794 123.151 120.400 -0.072 0.000 2.382 148 K HA 0.279 4.600 4.320 0.001 0.000 0.286 148 K C 1.359 177.911 176.600 -0.081 0.000 1.062 148 K CA 0.327 56.565 56.287 -0.081 0.000 1.000 148 K CB -0.502 31.955 32.500 -0.072 0.000 0.954 148 K HN 0.798 nan 8.250 nan 0.000 0.470 149 G N 2.344 111.083 108.800 -0.102 0.000 2.212 149 G HA2 -0.294 3.666 3.960 0.001 0.000 0.266 149 G HA3 -0.294 3.666 3.960 0.001 0.000 0.266 149 G C 0.488 175.311 174.900 -0.129 0.000 0.978 149 G CA 0.187 45.227 45.100 -0.099 0.000 0.632 149 G HN 0.856 nan 8.290 nan 0.000 0.537 150 G N -1.363 107.343 108.800 -0.157 0.000 3.234 150 G HA2 0.715 4.675 3.960 0.001 0.000 0.159 150 G HA3 0.715 4.675 3.960 0.001 0.000 0.159 150 G C -0.938 173.705 174.900 -0.429 0.000 1.175 150 G CA -0.708 44.289 45.100 -0.172 0.000 0.900 150 G HN 0.479 nan 8.290 nan 0.000 0.621 151 Y N 0.183 120.452 120.300 -0.051 0.000 2.562 151 Y HA 0.501 5.052 4.550 0.001 0.000 0.345 151 Y C -1.938 173.776 175.900 -0.311 0.000 1.045 151 Y CA -1.583 56.380 58.100 -0.228 0.000 1.028 151 Y CB 2.174 40.617 38.460 -0.028 0.000 1.297 151 Y HN 0.351 nan 8.280 nan 0.000 0.463 152 P HA 0.241 nan 4.420 nan 0.000 0.275 152 P C -0.415 176.916 177.300 0.052 0.000 1.270 152 P CA -0.321 62.622 63.100 -0.263 0.000 0.791 152 P CB 0.474 31.819 31.700 -0.592 0.000 1.089 153 A N 0.474 123.396 122.820 0.169 0.000 2.387 153 A HA 0.338 4.658 4.320 0.001 0.000 0.251 153 A C -2.002 175.743 177.584 0.269 0.000 1.113 153 A CA -0.656 51.485 52.037 0.174 0.000 0.794 153 A CB -1.907 17.169 19.000 0.126 0.000 1.069 153 A HN 0.430 nan 8.150 nan 0.000 0.506 154 P HA 0.219 nan 4.420 nan 0.000 0.274 154 P C -0.560 176.827 177.300 0.146 0.000 1.237 154 P CA -0.361 62.743 63.100 0.007 0.000 0.793 154 P CB 0.352 31.981 31.700 -0.117 0.000 0.977 155 Q N 0.129 119.990 119.800 0.101 0.000 2.414 155 Q HA 0.290 4.631 4.340 0.001 0.000 0.288 155 Q C 1.074 177.108 176.000 0.057 0.000 1.086 155 Q CA 1.427 57.385 55.803 0.259 0.000 0.943 155 Q CB -0.098 28.735 28.738 0.158 0.000 1.282 155 Q HN 0.835 nan 8.270 nan 0.000 0.438 156 G N 1.357 110.175 108.800 0.031 0.000 3.898 156 G HA2 -0.151 3.809 3.960 0.001 0.000 0.196 156 G HA3 -0.151 3.809 3.960 0.001 0.000 0.196 156 G C -1.728 173.088 174.900 -0.139 0.000 1.322 156 G CA 0.044 45.102 45.100 -0.069 0.000 0.942 156 G HN 0.635 nan 8.290 nan 0.000 0.400 157 P HA 0.291 nan 4.420 nan 0.000 0.255 157 P C 0.467 177.524 177.300 -0.404 0.000 1.248 157 P CA 0.517 63.377 63.100 -0.399 0.000 0.807 157 P CB -0.025 31.364 31.700 -0.519 0.000 1.150 158 Y N -1.308 119.007 120.300 0.026 0.000 2.441 158 Y HA 0.098 4.649 4.550 0.001 0.000 0.288 158 Y C 1.362 177.228 175.900 -0.056 0.000 1.118 158 Y CA -0.723 57.364 58.100 -0.021 0.000 1.215 158 Y CB -1.265 37.209 38.460 0.024 0.000 1.118 158 Y HN -0.165 nan 8.280 nan 0.000 0.547 159 Y N 1.145 121.463 120.300 0.029 0.000 2.745 159 Y HA 0.052 4.603 4.550 0.001 0.000 0.335 159 Y C 0.788 176.650 175.900 -0.062 0.000 1.212 159 Y CA -0.596 57.481 58.100 -0.038 0.000 1.535 159 Y CB -0.121 38.329 38.460 -0.017 0.000 1.220 159 Y HN 0.364 nan 8.280 nan 0.000 0.531 160 C N 4.373 123.319 119.300 -0.590 0.000 4.274 160 C HA -0.198 4.262 4.460 0.001 0.000 0.297 160 C C 1.319 176.179 174.990 -0.218 0.000 1.446 160 C CA 0.461 59.198 59.018 -0.469 0.000 2.016 160 C CB -2.418 24.960 27.740 -0.603 0.000 1.273 160 C HN 1.302 nan 8.230 nan 0.000 0.782 161 G N -0.374 108.323 108.800 -0.172 0.000 2.614 161 G HA2 0.448 4.409 3.960 0.001 0.000 0.239 161 G HA3 0.448 4.409 3.960 0.001 0.000 0.239 161 G C -0.430 174.432 174.900 -0.064 0.000 1.240 161 G CA 0.648 45.690 45.100 -0.098 0.000 0.842 161 G HN 1.644 nan 8.290 nan 0.000 0.584 162 V N 0.411 120.298 119.914 -0.045 0.000 2.817 162 V HA 0.870 4.990 4.120 0.001 0.000 0.303 162 V C -0.082 175.997 176.094 -0.025 0.000 1.151 162 V CA 0.865 63.154 62.300 -0.019 0.000 0.929 162 V CB 1.340 33.160 31.823 -0.005 0.000 1.030 162 V HN 2.515 nan 8.190 nan 0.000 0.427 163 G N 3.873 112.663 108.800 -0.017 0.000 2.402 163 G HA2 0.508 4.469 3.960 0.001 0.000 0.666 163 G HA3 0.508 4.469 3.960 0.001 0.000 0.666 163 G C 0.451 175.329 174.900 -0.037 0.000 1.402 163 G CA -0.030 45.056 45.100 -0.024 0.000 0.920 163 G HN 2.085 nan 8.290 nan 0.000 0.651 164 A N 0.015 122.818 122.820 -0.028 0.000 1.927 164 A HA 0.182 4.503 4.320 0.001 0.000 0.220 164 A C 2.605 180.136 177.584 -0.088 0.000 1.185 164 A CA 2.974 54.990 52.037 -0.035 0.000 0.639 164 A CB -0.668 18.327 19.000 -0.009 0.000 0.820 164 A HN 2.311 nan 8.150 nan 0.000 0.451 165 G N -1.717 107.037 108.800 -0.077 0.000 2.939 165 G HA2 0.078 4.038 3.960 0.001 0.000 0.210 165 G HA3 0.078 4.038 3.960 0.001 0.000 0.210 165 G C 1.272 176.084 174.900 -0.148 0.000 1.160 165 G CA 0.304 45.345 45.100 -0.099 0.000 0.770 165 G HN 0.423 nan 8.290 nan 0.000 0.543 166 K N -0.115 120.213 120.400 -0.120 0.000 2.426 166 K HA 0.273 4.593 4.320 0.001 0.000 0.193 166 K C -0.222 176.360 176.600 -0.031 0.000 1.028 166 K CA 0.128 56.400 56.287 -0.024 0.000 1.047 166 K CB 1.094 33.553 32.500 -0.068 0.000 0.821 166 K HN 0.202 nan 8.250 nan 0.000 0.513 167 V N 0.549 120.302 119.914 -0.269 0.000 3.048 167 V HA 0.328 4.449 4.120 0.001 0.000 0.303 167 V C -1.996 173.940 176.094 -0.263 0.000 1.214 167 V CA -0.978 61.207 62.300 -0.191 0.000 0.984 167 V CB 2.090 33.904 31.823 -0.015 0.000 1.054 167 V HN 0.045 nan 8.190 nan 0.000 0.430 168 Y N 2.875 123.367 120.300 0.320 0.000 2.361 168 Y HA 0.661 5.211 4.550 0.001 0.000 0.337 168 Y C 0.573 176.744 175.900 0.451 0.000 0.965 168 Y CA -0.075 58.256 58.100 0.386 0.000 1.091 168 Y CB 2.024 40.699 38.460 0.358 0.000 1.182 168 Y HN 1.061 nan 8.280 nan 0.000 0.450 169 A N 2.188 125.255 122.820 0.413 0.000 2.930 169 A HA -0.274 4.047 4.320 0.001 0.000 0.273 169 A C 1.903 179.407 177.584 -0.135 0.000 1.435 169 A CA 1.093 53.177 52.037 0.078 0.000 0.780 169 A CB -1.832 17.039 19.000 -0.215 0.000 1.034 169 A HN 0.948 nan 8.150 nan 0.000 0.562 170 R N 0.355 120.871 120.500 0.027 0.000 2.117 170 R HA -0.255 4.085 4.340 0.001 0.000 0.243 170 R C 1.919 178.071 176.300 -0.247 0.000 1.143 170 R CA 2.318 58.339 56.100 -0.132 0.000 0.968 170 R CB -0.348 30.017 30.300 0.108 0.000 0.863 170 R HN 0.857 nan 8.270 nan 0.000 0.444 171 D N 0.240 120.550 120.400 -0.150 0.000 2.117 171 D HA -0.259 4.381 4.640 0.001 0.000 0.197 171 D C 1.929 178.029 176.300 -0.334 0.000 0.987 171 D CA 0.975 54.909 54.000 -0.111 0.000 0.829 171 D CB -0.584 40.271 40.800 0.092 0.000 0.961 171 D HN 0.226 nan 8.370 nan 0.000 0.460 172 M N 0.251 119.365 119.600 -0.810 0.000 2.086 172 M HA -0.122 4.359 4.480 0.001 0.000 0.261 172 M C 2.011 177.935 176.300 -0.626 0.000 1.067 172 M CA 0.924 55.462 55.300 -1.270 0.000 1.116 172 M CB -0.388 31.256 32.600 -1.594 0.000 1.348 172 M HN -0.072 nan 8.290 nan 0.000 0.407 173 I N 1.389 121.575 120.570 -0.640 0.000 2.194 173 I HA -0.292 3.878 4.170 0.001 0.000 0.246 173 I C 2.441 178.398 176.117 -0.268 0.000 1.093 173 I CA 1.487 62.438 61.300 -0.582 0.000 1.355 173 I CB -0.840 36.445 38.000 -1.192 0.000 1.046 173 I HN 0.336 nan 8.210 nan 0.000 0.413 174 E N 0.162 120.231 120.200 -0.218 0.000 2.072 174 E HA -0.152 4.199 4.350 0.001 0.000 0.191 174 E C 2.364 178.943 176.600 -0.035 0.000 0.985 174 E CA 1.337 57.707 56.400 -0.050 0.000 0.801 174 E CB -0.434 29.236 29.700 -0.049 0.000 0.750 174 E HN 0.483 nan 8.360 nan 0.000 0.452 175 A N 1.710 124.486 122.820 -0.073 0.000 1.917 175 A HA -0.265 4.055 4.320 0.001 0.000 0.219 175 A C 2.146 179.687 177.584 -0.073 0.000 1.182 175 A CA 1.992 54.002 52.037 -0.044 0.000 0.633 175 A CB -1.003 18.029 19.000 0.055 0.000 0.819 175 A HN 0.403 nan 8.150 nan 0.000 0.448 176 H N -2.248 116.724 119.070 -0.164 0.000 2.290 176 H HA -0.218 4.339 4.556 0.001 0.000 0.298 176 H C 2.003 177.256 175.328 -0.123 0.000 1.087 176 H CA 2.155 58.091 56.048 -0.187 0.000 1.291 176 H CB -0.506 29.090 29.762 -0.277 0.000 1.369 176 H HN 0.677 nan 8.280 nan 0.000 0.492 177 Y N 1.160 121.313 120.300 -0.245 0.000 2.069 177 Y HA -0.340 4.211 4.550 0.001 0.000 0.278 177 Y C 2.904 178.657 175.900 -0.246 0.000 1.175 177 Y CA 1.402 59.361 58.100 -0.235 0.000 1.134 177 Y CB 0.002 38.399 38.460 -0.105 0.000 0.965 177 Y HN 0.186 nan 8.280 nan 0.000 0.498 178 R N 0.339 120.793 120.500 -0.078 0.000 2.083 178 R HA -0.206 4.134 4.340 0.001 0.000 0.237 178 R C 2.501 178.665 176.300 -0.228 0.000 1.137 178 R CA 1.545 57.537 56.100 -0.180 0.000 0.951 178 R CB -1.111 29.081 30.300 -0.180 0.000 0.851 178 R HN 0.486 nan 8.270 nan 0.000 0.434 179 A N -0.024 122.574 122.820 -0.369 0.000 1.873 179 A HA -0.253 4.068 4.320 0.001 0.000 0.218 179 A C 2.455 179.737 177.584 -0.504 0.000 1.193 179 A CA 1.925 53.580 52.037 -0.637 0.000 0.629 179 A CB -1.221 17.235 19.000 -0.906 0.000 0.826 179 A HN 0.507 nan 8.150 nan 0.000 0.447 180 C N -0.876 118.212 119.300 -0.355 0.000 2.413 180 C HA -0.076 4.385 4.460 0.001 0.000 0.276 180 C C 2.671 177.645 174.990 -0.028 0.000 1.236 180 C CA 1.050 60.002 59.018 -0.110 0.000 1.735 180 C CB -1.618 25.994 27.740 -0.214 0.000 2.031 180 C HN 0.630 nan 8.230 nan 0.000 0.474 181 L N -0.586 120.621 121.223 -0.028 0.000 2.012 181 L HA -0.213 4.128 4.340 0.001 0.000 0.210 181 L C 2.523 179.390 176.870 -0.006 0.000 1.073 181 L CA 1.993 56.827 54.840 -0.010 0.000 0.748 181 L CB -0.864 41.161 42.059 -0.055 0.000 0.891 181 L HN 0.407 nan 8.230 nan 0.000 0.431 182 Y N 0.766 120.971 120.300 -0.158 0.000 2.165 182 Y HA -0.284 4.266 4.550 0.001 0.000 0.286 182 Y C 2.405 178.257 175.900 -0.080 0.000 1.155 182 Y CA 1.473 59.486 58.100 -0.146 0.000 1.164 182 Y CB -0.161 38.161 38.460 -0.230 0.000 0.978 182 Y HN 0.111 nan 8.280 nan 0.000 0.513 183 A N -0.239 122.638 122.820 0.095 0.000 2.209 183 A HA 0.189 4.509 4.320 0.001 0.000 0.212 183 A C 1.949 179.609 177.584 0.127 0.000 1.158 183 A CA 1.054 53.190 52.037 0.166 0.000 0.742 183 A CB -1.488 17.723 19.000 0.350 0.000 0.790 183 A HN 1.038 nan 8.150 nan 0.000 0.472 184 G N -1.269 107.552 108.800 0.035 0.000 2.153 184 G HA2 -0.236 3.724 3.960 0.001 0.000 0.252 184 G HA3 -0.236 3.724 3.960 0.001 0.000 0.252 184 G C 0.173 175.113 174.900 0.067 0.000 0.994 184 G CA 0.336 45.457 45.100 0.034 0.000 0.698 184 G HN 0.458 nan 8.290 nan 0.000 0.521 185 L N -0.470 120.779 121.223 0.044 0.000 2.482 185 L HA 0.279 4.619 4.340 0.001 0.000 0.273 185 L C 1.223 178.106 176.870 0.021 0.000 1.228 185 L CA -0.105 54.741 54.840 0.010 0.000 0.827 185 L CB 0.403 42.436 42.059 -0.044 0.000 1.099 185 L HN 0.084 nan 8.230 nan 0.000 0.494 186 E N 2.233 122.441 120.200 0.013 0.000 2.392 186 E HA 0.169 4.520 4.350 0.001 0.000 0.307 186 E C -0.323 176.292 176.600 0.025 0.000 1.505 186 E CA 0.020 56.421 56.400 0.003 0.000 1.716 186 E CB -0.300 29.379 29.700 -0.036 0.000 1.450 186 E HN 0.319 nan 8.360 nan 0.000 0.484 187 I N 1.275 121.878 120.570 0.055 0.000 2.363 187 I HA 0.020 4.191 4.170 0.001 0.000 0.292 187 I C 1.190 177.362 176.117 0.091 0.000 1.075 187 I CA 0.229 61.577 61.300 0.079 0.000 1.333 187 I CB 0.673 38.710 38.000 0.062 0.000 1.415 187 I HN 0.292 nan 8.210 nan 0.000 0.502 188 S N 5.413 121.145 115.700 0.053 0.000 2.446 188 S HA 0.348 4.818 4.470 0.001 0.000 0.225 188 S C 0.732 175.367 174.600 0.058 0.000 1.016 188 S CA 0.420 58.649 58.200 0.048 0.000 0.943 188 S CB 0.059 63.267 63.200 0.012 0.000 0.786 188 S HN 0.892 nan 8.310 nan 0.000 0.508 189 G N -0.212 108.574 108.800 -0.022 0.000 2.328 189 G HA2 0.519 4.479 3.960 0.001 0.000 0.295 189 G HA3 0.519 4.479 3.960 0.001 0.000 0.295 189 G C -2.044 172.748 174.900 -0.180 0.000 1.413 189 G CA -0.584 44.471 45.100 -0.075 0.000 0.817 189 G HN 0.412 nan 8.290 nan 0.000 0.546 190 I N 0.680 121.163 120.570 -0.145 0.000 2.994 190 I HA 0.695 4.866 4.170 0.001 0.000 0.306 190 I C -1.344 174.823 176.117 0.083 0.000 1.195 190 I CA -1.010 60.265 61.300 -0.042 0.000 1.001 190 I CB 2.472 40.357 38.000 -0.192 0.000 1.244 190 I HN 0.906 nan 8.210 nan 0.000 0.437 191 N N 4.746 123.543 118.700 0.163 0.000 2.636 191 N HA 0.462 5.202 4.740 0.001 0.000 0.261 191 N C -1.770 173.786 175.510 0.078 0.000 1.195 191 N CA -0.718 52.389 53.050 0.094 0.000 0.902 191 N CB 1.907 40.360 38.487 -0.056 0.000 1.627 191 N HN 0.600 nan 8.380 nan 0.000 0.491 192 A N 1.300 123.992 122.820 -0.213 0.000 2.366 192 A HA 0.340 4.660 4.320 0.001 0.000 0.272 192 A C 0.379 177.688 177.584 -0.459 0.000 1.135 192 A CA -0.256 51.323 52.037 -0.765 0.000 0.804 192 A CB 0.368 18.741 19.000 -1.044 0.000 1.064 192 A HN 0.676 nan 8.150 nan 0.000 0.499 193 E N 1.214 121.176 120.200 -0.397 0.000 2.602 193 E HA 0.236 4.587 4.350 0.001 0.000 0.255 193 E C 1.542 178.171 176.600 0.048 0.000 1.268 193 E CA -0.483 55.863 56.400 -0.091 0.000 1.007 193 E CB 0.851 30.497 29.700 -0.091 0.000 1.208 193 E HN 0.312 nan 8.360 nan 0.000 0.584 194 V N 0.649 120.666 119.914 0.173 0.000 2.261 194 V HA -0.167 3.953 4.120 0.001 0.000 0.246 194 V C 1.649 177.898 176.094 0.258 0.000 1.047 194 V CA 1.393 63.826 62.300 0.221 0.000 1.015 194 V CB -0.277 31.627 31.823 0.136 0.000 0.642 194 V HN 0.588 nan 8.190 nan 0.000 0.446 195 M N 2.087 121.809 119.600 0.204 0.000 2.238 195 M HA 0.206 4.686 4.480 0.001 0.000 0.350 195 M C -2.416 173.917 176.300 0.055 0.000 1.321 195 M CA -1.498 53.954 55.300 0.254 0.000 1.097 195 M CB 1.056 33.815 32.600 0.264 0.000 1.713 195 M HN 0.005 nan 8.290 nan 0.000 0.455 196 P HA 0.015 nan 4.420 nan 0.000 0.265 196 P C -0.333 177.037 177.300 0.117 0.000 1.193 196 P CA 0.526 63.478 63.100 -0.247 0.000 0.765 196 P CB 0.445 31.716 31.700 -0.714 0.000 0.823 197 S N -0.289 115.524 115.700 0.188 0.000 3.521 197 S HA -0.281 4.189 4.470 0.001 0.000 0.328 197 S C 0.049 174.615 174.600 -0.058 0.000 1.165 197 S CA 0.778 59.057 58.200 0.133 0.000 0.941 197 S CB -2.607 60.600 63.200 0.012 0.000 0.951 197 S HN 0.776 nan 8.310 nan 0.000 0.539 198 Q N -0.285 119.388 119.800 -0.213 0.000 2.331 198 Q HA 0.660 5.001 4.340 0.001 0.000 0.267 198 Q C -1.133 174.579 176.000 -0.479 0.000 1.006 198 Q CA -0.810 54.841 55.803 -0.254 0.000 0.818 198 Q CB 0.979 29.626 28.738 -0.151 0.000 1.276 198 Q HN 0.491 nan 8.270 nan 0.000 0.450 199 W N 1.357 122.283 121.300 -0.623 0.000 2.967 199 W HA 0.532 5.193 4.660 0.001 0.000 0.342 199 W C -0.519 175.623 176.519 -0.629 0.000 1.162 199 W CA -0.550 56.420 57.345 -0.624 0.000 1.085 199 W CB 1.510 30.554 29.460 -0.693 0.000 1.460 199 W HN 0.546 nan 8.180 nan 0.000 0.584 200 E N 1.045 121.268 120.200 0.039 0.000 2.314 200 E HA 0.515 4.866 4.350 0.001 0.000 0.272 200 E C -1.790 174.991 176.600 0.303 0.000 0.884 200 E CA -0.788 55.664 56.400 0.086 0.000 0.753 200 E CB 1.864 31.553 29.700 -0.018 0.000 1.213 200 E HN 0.286 nan 8.360 nan 0.000 0.432 201 F N 0.534 120.609 119.950 0.208 0.000 2.576 201 F HA 0.589 5.116 4.527 0.001 0.000 0.313 201 F C -1.198 174.618 175.800 0.027 0.000 1.078 201 F CA -0.893 57.154 58.000 0.078 0.000 0.921 201 F CB 1.314 40.373 39.000 0.098 0.000 1.232 201 F HN 0.204 nan 8.300 nan 0.000 0.459 202 Q N 2.182 122.020 119.800 0.064 0.000 2.312 202 Q HA 0.729 5.070 4.340 0.001 0.000 0.263 202 Q C -1.340 174.702 176.000 0.070 0.000 0.995 202 Q CA -1.012 54.776 55.803 -0.026 0.000 0.853 202 Q CB 2.728 31.448 28.738 -0.031 0.000 1.300 202 Q HN 0.657 nan 8.270 nan 0.000 0.448 203 V N 1.596 121.525 119.914 0.024 0.000 2.444 203 V HA 0.973 5.094 4.120 0.001 0.000 0.294 203 V C 0.127 176.212 176.094 -0.014 0.000 1.022 203 V CA -0.233 62.095 62.300 0.047 0.000 0.850 203 V CB 1.318 33.193 31.823 0.087 0.000 0.992 203 V HN 0.895 nan 8.190 nan 0.000 0.426 204 G N 5.751 114.532 108.800 -0.032 0.000 2.321 204 G HA2 0.478 4.439 3.960 0.001 0.000 0.298 204 G HA3 0.478 4.439 3.960 0.001 0.000 0.298 204 G C -3.602 171.231 174.900 -0.112 0.000 1.385 204 G CA -0.744 44.311 45.100 -0.075 0.000 0.856 204 G HN 0.502 nan 8.290 nan 0.000 0.584 205 P HA 0.642 nan 4.420 nan 0.000 0.282 205 P C -0.539 176.568 177.300 -0.322 0.000 1.249 205 P CA -0.486 62.462 63.100 -0.253 0.000 0.806 205 P CB 1.333 32.797 31.700 -0.395 0.000 0.984 206 C N 0.872 120.047 119.300 -0.210 0.000 2.667 206 C HA 0.607 5.067 4.460 0.001 0.000 0.323 206 C C -0.002 174.898 174.990 -0.149 0.000 1.214 206 C CA -0.239 58.673 59.018 -0.177 0.000 1.721 206 C CB 1.718 29.430 27.740 -0.046 0.000 2.275 206 C HN 0.501 nan 8.230 nan 0.000 0.491 207 T N 1.779 116.254 114.554 -0.132 0.000 2.749 207 T HA 0.547 4.898 4.350 0.001 0.000 0.287 207 T C 0.994 175.651 174.700 -0.072 0.000 0.970 207 T CA 0.793 62.877 62.100 -0.025 0.000 0.980 207 T CB 1.066 69.956 68.868 0.036 0.000 0.924 207 T HN 1.381 nan 8.240 nan 0.000 0.456 208 G N 3.657 112.363 108.800 -0.156 0.000 2.692 208 G HA2 -0.322 3.638 3.960 0.001 0.000 0.339 208 G HA3 -0.322 3.638 3.960 0.001 0.000 0.339 208 G C 1.068 175.367 174.900 -1.000 0.000 1.226 208 G CA 0.478 44.986 45.100 -0.986 0.000 0.979 208 G HN 0.606 nan 8.290 nan 0.000 0.549 209 I N 2.238 122.466 120.570 -0.570 0.000 2.493 209 I HA -0.046 4.124 4.170 0.001 0.000 0.254 209 I C 2.385 178.551 176.117 0.082 0.000 1.160 209 I CA 2.065 63.337 61.300 -0.047 0.000 1.445 209 I CB -1.229 36.874 38.000 0.173 0.000 1.086 209 I HN 0.376 nan 8.210 nan 0.000 0.433 210 D N 0.124 120.533 120.400 0.015 0.000 2.133 210 D HA -0.252 4.388 4.640 0.001 0.000 0.195 210 D C 2.039 178.371 176.300 0.054 0.000 0.997 210 D CA 1.118 55.154 54.000 0.060 0.000 0.840 210 D CB -0.119 40.691 40.800 0.016 0.000 0.947 210 D HN 0.158 nan 8.370 nan 0.000 0.452 211 M N 0.811 120.422 119.600 0.017 0.000 2.115 211 M HA -0.109 4.371 4.480 0.001 0.000 0.258 211 M C 2.111 178.367 176.300 -0.073 0.000 1.071 211 M CA 2.210 57.502 55.300 -0.015 0.000 1.100 211 M CB -1.127 31.467 32.600 -0.010 0.000 1.292 211 M HN 0.041 nan 8.290 nan 0.000 0.415 212 G N -0.465 108.290 108.800 -0.074 0.000 2.553 212 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 212 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 212 G C 1.251 176.101 174.900 -0.083 0.000 1.195 212 G CA 1.440 46.367 45.100 -0.288 0.000 0.779 212 G HN 0.525 nan 8.290 nan 0.000 0.577 213 D N 0.357 120.899 120.400 0.236 0.000 2.106 213 D HA -0.114 4.526 4.640 0.001 0.000 0.191 213 D C 2.729 179.139 176.300 0.183 0.000 0.997 213 D CA 1.253 55.442 54.000 0.316 0.000 0.834 213 D CB -0.414 40.581 40.800 0.326 0.000 0.956 213 D HN 0.439 nan 8.370 nan 0.000 0.448 214 Q N -0.439 119.420 119.800 0.097 0.000 2.079 214 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 214 Q C 2.291 178.264 176.000 -0.045 0.000 0.974 214 Q CA 0.520 56.323 55.803 0.000 0.000 0.840 214 Q CB -0.217 28.529 28.738 0.013 0.000 0.898 214 Q HN 0.204 nan 8.270 nan 0.000 0.430 215 L N -0.122 121.055 121.223 -0.076 0.000 2.017 215 L HA -0.142 4.198 4.340 0.001 0.000 0.208 215 L C 1.776 178.547 176.870 -0.164 0.000 1.073 215 L CA 1.799 56.560 54.840 -0.133 0.000 0.745 215 L CB -0.777 41.092 42.059 -0.315 0.000 0.894 215 L HN 0.255 nan 8.230 nan 0.000 0.432 216 W N -1.173 120.041 121.300 -0.143 0.000 2.338 216 W HA -0.280 4.380 4.660 0.001 0.000 0.304 216 W C 2.543 178.993 176.519 -0.114 0.000 1.212 216 W CA 0.888 58.155 57.345 -0.131 0.000 1.264 216 W CB -0.232 29.151 29.460 -0.128 0.000 1.142 216 W HN 0.124 nan 8.180 nan 0.000 0.512 217 M N -0.210 119.408 119.600 0.031 0.000 2.099 217 M HA -0.137 4.344 4.480 0.001 0.000 0.262 217 M C 2.332 178.386 176.300 -0.410 0.000 1.067 217 M CA 1.924 57.048 55.300 -0.293 0.000 1.124 217 M CB -1.813 30.421 32.600 -0.609 0.000 1.353 217 M HN 0.090 nan 8.290 nan 0.000 0.410 218 A N 0.161 122.852 122.820 -0.215 0.000 1.917 218 A HA -0.223 4.097 4.320 0.001 0.000 0.219 218 A C 2.275 179.926 177.584 0.111 0.000 1.182 218 A CA 1.911 53.913 52.037 -0.058 0.000 0.633 218 A CB -0.686 18.343 19.000 0.049 0.000 0.819 218 A HN 0.489 nan 8.150 nan 0.000 0.448 219 R N -2.268 118.317 120.500 0.141 0.000 2.073 219 R HA -0.152 4.188 4.340 0.001 0.000 0.234 219 R C 2.198 178.673 176.300 0.291 0.000 1.134 219 R CA 1.702 57.929 56.100 0.211 0.000 0.952 219 R CB -0.604 29.758 30.300 0.103 0.000 0.850 219 R HN 0.744 nan 8.270 nan 0.000 0.433 220 Y N 0.772 121.149 120.300 0.129 0.000 2.081 220 Y HA -0.317 4.233 4.550 0.001 0.000 0.280 220 Y C 1.888 177.944 175.900 0.260 0.000 1.163 220 Y CA 1.643 59.812 58.100 0.115 0.000 1.135 220 Y CB -0.292 38.139 38.460 -0.048 0.000 0.970 220 Y HN -0.098 nan 8.280 nan 0.000 0.498 221 F N -0.237 119.774 119.950 0.101 0.000 2.120 221 F HA -0.254 4.274 4.527 0.001 0.000 0.300 221 F C 2.246 178.133 175.800 0.144 0.000 1.095 221 F CA 1.185 59.273 58.000 0.146 0.000 1.249 221 F CB -1.531 37.538 39.000 0.114 0.000 0.995 221 F HN 0.237 nan 8.300 nan 0.000 0.480 222 L N -0.125 121.235 121.223 0.229 0.000 1.955 222 L HA -0.237 4.104 4.340 0.001 0.000 0.213 222 L C 2.700 179.443 176.870 -0.211 0.000 1.072 222 L CA 2.026 56.718 54.840 -0.247 0.000 0.755 222 L CB -1.312 40.329 42.059 -0.696 0.000 0.888 222 L HN 0.142 nan 8.230 nan 0.000 0.432 223 H N -0.698 118.296 119.070 -0.127 0.000 2.321 223 H HA -0.234 4.322 4.556 0.001 0.000 0.295 223 H C 2.421 177.625 175.328 -0.207 0.000 1.102 223 H CA 2.170 58.137 56.048 -0.136 0.000 1.266 223 H CB -0.093 29.618 29.762 -0.086 0.000 1.363 223 H HN 0.184 nan 8.280 nan 0.000 0.492 224 R N 1.037 121.418 120.500 -0.197 0.000 2.066 224 R HA -0.074 4.266 4.340 0.001 0.000 0.232 224 R C 2.486 178.549 176.300 -0.394 0.000 1.131 224 R CA 1.313 57.132 56.100 -0.469 0.000 0.955 224 R CB -1.086 28.621 30.300 -0.988 0.000 0.851 224 R HN 0.176 nan 8.270 nan 0.000 0.432 225 V N 0.517 120.362 119.914 -0.116 0.000 2.427 225 V HA -0.065 4.056 4.120 0.001 0.000 0.248 225 V C 2.008 178.185 176.094 0.138 0.000 1.051 225 V CA 1.931 64.323 62.300 0.153 0.000 1.048 225 V CB -0.506 31.532 31.823 0.358 0.000 0.666 225 V HN 0.489 nan 8.190 nan 0.000 0.456 226 A N -0.872 121.950 122.820 0.004 0.000 2.019 226 A HA -0.229 4.092 4.320 0.001 0.000 0.219 226 A C 1.981 179.606 177.584 0.068 0.000 1.164 226 A CA 1.717 53.752 52.037 -0.003 0.000 0.644 226 A CB -0.544 18.360 19.000 -0.160 0.000 0.805 226 A HN 0.689 nan 8.150 nan 0.000 0.449 227 E N -0.051 120.143 120.200 -0.011 0.000 2.114 227 E HA -0.263 4.088 4.350 0.001 0.000 0.199 227 E C 1.732 178.323 176.600 -0.014 0.000 1.008 227 E CA 1.694 58.071 56.400 -0.038 0.000 0.810 227 E CB -0.246 29.387 29.700 -0.112 0.000 0.739 227 E HN 0.765 nan 8.360 nan 0.000 0.456 228 E N -0.748 119.455 120.200 0.005 0.000 2.409 228 E HA -0.125 4.226 4.350 0.001 0.000 0.198 228 E C 0.930 177.385 176.600 -0.242 0.000 1.024 228 E CA 0.546 56.874 56.400 -0.119 0.000 0.861 228 E CB 0.037 29.642 29.700 -0.158 0.000 0.788 228 E HN 0.294 nan 8.360 nan 0.000 0.521 229 F N -0.753 119.154 119.950 -0.073 0.000 2.661 229 F HA 0.287 4.814 4.527 0.001 0.000 0.306 229 F C 1.354 177.130 175.800 -0.040 0.000 1.094 229 F CA -0.062 57.902 58.000 -0.060 0.000 1.254 229 F CB 1.233 40.167 39.000 -0.110 0.000 1.040 229 F HN -0.042 nan 8.300 nan 0.000 0.562 230 G N 2.026 110.881 108.800 0.092 0.000 2.249 230 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 230 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 230 G C -0.013 174.925 174.900 0.063 0.000 1.036 230 G CA 0.067 45.199 45.100 0.053 0.000 0.824 230 G HN 0.384 nan 8.290 nan 0.000 0.504 231 I N -0.053 120.528 120.570 0.018 0.000 2.377 231 I HA 0.336 4.506 4.170 0.001 0.000 0.293 231 I C 0.540 176.634 176.117 -0.039 0.000 0.987 231 I CA -0.749 60.514 61.300 -0.062 0.000 1.185 231 I CB 1.496 39.326 38.000 -0.284 0.000 1.341 231 I HN -0.060 nan 8.210 nan 0.000 0.455 232 K N 6.202 126.610 120.400 0.014 0.000 2.143 232 K HA 0.567 4.887 4.320 0.001 0.000 0.272 232 K C -0.801 175.798 176.600 -0.002 0.000 1.001 232 K CA -0.571 55.727 56.287 0.017 0.000 0.915 232 K CB 1.750 34.267 32.500 0.029 0.000 1.047 232 K HN 0.426 nan 8.250 nan 0.000 0.458 233 I N 1.293 121.815 120.570 -0.079 0.000 2.359 233 I HA 0.066 4.237 4.170 0.001 0.000 0.294 233 I C -0.007 175.980 176.117 -0.216 0.000 0.987 233 I CA -0.073 61.088 61.300 -0.232 0.000 1.225 233 I CB 1.818 39.465 38.000 -0.587 0.000 1.366 233 I HN 0.430 nan 8.210 nan 0.000 0.466 234 S N 5.724 121.307 115.700 -0.195 0.000 2.530 234 S HA 0.453 4.923 4.470 0.001 0.000 0.322 234 S C 0.075 174.561 174.600 -0.190 0.000 1.085 234 S CA -0.482 57.640 58.200 -0.129 0.000 1.096 234 S CB 0.306 63.461 63.200 -0.075 0.000 0.988 234 S HN 0.432 nan 8.310 nan 0.000 0.466 235 F N 3.076 123.084 119.950 0.096 0.000 2.692 235 F HA 0.247 4.774 4.527 0.001 0.000 0.303 235 F C 1.452 177.304 175.800 0.086 0.000 1.114 235 F CA -0.369 57.682 58.000 0.085 0.000 1.361 235 F CB -0.127 38.897 39.000 0.041 0.000 1.063 235 F HN 0.638 nan 8.300 nan 0.000 0.550 236 H N 2.727 121.877 119.070 0.134 0.000 2.928 236 H HA 0.020 4.576 4.556 0.001 0.000 0.338 236 H C -1.725 173.665 175.328 0.102 0.000 1.047 236 H CA -1.066 55.040 56.048 0.097 0.000 1.435 236 H CB 1.512 31.296 29.762 0.038 0.000 1.428 236 H HN -0.017 nan 8.280 nan 0.000 0.590 237 P HA -0.033 nan 4.420 nan 0.000 0.223 237 P C -0.226 177.183 177.300 0.183 0.000 1.151 237 P CA 1.214 64.326 63.100 0.021 0.000 0.787 237 P CB 0.398 32.050 31.700 -0.081 0.000 0.788 238 K N -1.040 119.632 120.400 0.453 0.000 2.950 238 K HA 0.256 4.576 4.320 0.001 0.000 0.199 238 K C -2.393 174.395 176.600 0.314 0.000 1.144 238 K CA -1.799 54.709 56.287 0.367 0.000 0.983 238 K CB 0.210 32.885 32.500 0.292 0.000 1.187 238 K HN -0.196 nan 8.250 nan 0.000 0.595 239 P HA -0.094 nan 4.420 nan 0.000 0.218 239 P C -0.369 176.944 177.300 0.021 0.000 1.149 239 P CA 0.665 63.804 63.100 0.064 0.000 0.817 239 P CB 0.462 32.262 31.700 0.167 0.000 0.785 240 L N -0.090 121.176 121.223 0.073 0.000 2.356 240 L HA 0.298 4.639 4.340 0.001 0.000 0.277 240 L C 0.194 177.212 176.870 0.247 0.000 0.996 240 L CA -0.984 53.920 54.840 0.106 0.000 0.822 240 L CB 2.033 44.085 42.059 -0.012 0.000 1.256 240 L HN -0.128 nan 8.230 nan 0.000 0.413 241 K N 2.562 123.095 120.400 0.221 0.000 2.319 241 K HA 0.571 4.892 4.320 0.001 0.000 0.265 241 K C 0.477 177.251 176.600 0.290 0.000 1.000 241 K CA 0.210 56.626 56.287 0.216 0.000 0.943 241 K CB 0.995 33.590 32.500 0.159 0.000 0.950 241 K HN 0.827 nan 8.250 nan 0.000 0.485 242 G N 1.719 110.639 108.800 0.200 0.000 2.358 242 G HA2 -0.195 3.765 3.960 0.001 0.000 0.198 242 G HA3 -0.195 3.765 3.960 0.001 0.000 0.198 242 G C -0.543 174.389 174.900 0.053 0.000 1.220 242 G CA -0.286 44.890 45.100 0.125 0.000 1.187 242 G HN 0.552 nan 8.290 nan 0.000 0.544 243 D N 0.234 120.567 120.400 -0.111 0.000 2.360 243 D HA 0.185 4.826 4.640 0.001 0.000 0.210 243 D C 0.534 176.762 176.300 -0.119 0.000 1.047 243 D CA -0.112 53.795 54.000 -0.155 0.000 0.854 243 D CB -0.022 40.621 40.800 -0.261 0.000 0.936 243 D HN 0.368 nan 8.370 nan 0.000 0.514 244 W N 2.176 123.527 121.300 0.085 0.000 2.295 244 W HA 0.053 4.713 4.660 0.000 0.000 0.335 244 W C 0.991 177.568 176.519 0.096 0.000 1.351 244 W CA -0.779 56.638 57.345 0.119 0.000 1.273 244 W CB -0.064 29.515 29.460 0.199 0.000 1.214 244 W HN -0.226 nan 8.180 nan 0.000 0.563 245 N N 1.791 120.679 118.700 0.314 0.000 2.345 245 N HA 0.079 4.819 4.740 0.001 0.000 0.243 245 N C 0.667 176.287 175.510 0.185 0.000 1.246 245 N CA 0.630 53.796 53.050 0.193 0.000 0.863 245 N CB 0.431 39.006 38.487 0.147 0.000 1.096 245 N HN 0.550 nan 8.380 nan 0.000 0.446 246 G N -0.548 108.339 108.800 0.145 0.000 2.553 246 G HA2 0.562 4.522 3.960 0.001 0.000 0.278 246 G HA3 0.562 4.522 3.960 0.001 0.000 0.278 246 G C -1.043 173.922 174.900 0.109 0.000 1.349 246 G CA -0.211 44.973 45.100 0.141 0.000 1.037 246 G HN 0.647 nan 8.290 nan 0.000 0.508 247 A N -0.792 122.090 122.820 0.104 0.000 2.332 247 A HA 0.775 5.096 4.320 0.001 0.000 0.300 247 A C 0.236 177.861 177.584 0.069 0.000 1.153 247 A CA 0.111 52.192 52.037 0.073 0.000 0.764 247 A CB 1.211 20.264 19.000 0.088 0.000 1.174 247 A HN 1.345 nan 8.150 nan 0.000 0.467 248 G N -0.718 108.107 108.800 0.040 0.000 2.552 248 G HA2 0.487 4.448 3.960 0.001 0.000 0.324 248 G HA3 0.487 4.448 3.960 0.001 0.000 0.324 248 G C -0.510 174.395 174.900 0.010 0.000 1.217 248 G CA -0.319 44.822 45.100 0.068 0.000 0.989 248 G HN 1.201 nan 8.290 nan 0.000 0.490 249 C N 1.179 120.499 119.300 0.033 0.000 3.401 249 C HA 0.424 4.884 4.460 0.001 0.000 0.204 249 C C 0.401 175.408 174.990 0.029 0.000 1.522 249 C CA -0.745 58.247 59.018 -0.044 0.000 1.409 249 C CB -2.271 25.395 27.740 -0.123 0.000 1.967 249 C HN 0.768 nan 8.230 nan 0.000 0.496 250 H N 2.191 121.216 119.070 -0.075 0.000 3.243 250 H HA 0.079 4.635 4.556 0.001 0.000 0.267 250 H C 0.870 176.163 175.328 -0.058 0.000 0.875 250 H CA 0.508 56.531 56.048 -0.042 0.000 1.413 250 H CB 0.637 30.399 29.762 0.000 0.000 1.459 250 H HN 0.772 nan 8.280 nan 0.000 0.536 251 A N 5.563 128.404 122.820 0.035 0.000 2.269 251 A HA 0.129 4.449 4.320 0.001 0.000 0.302 251 A C 0.198 177.820 177.584 0.063 0.000 1.266 251 A CA -0.861 51.190 52.037 0.023 0.000 0.894 251 A CB 0.232 19.216 19.000 -0.026 0.000 1.147 251 A HN 0.719 nan 8.150 nan 0.000 0.537 252 N N 1.416 120.143 118.700 0.044 0.000 2.479 252 N HA 0.510 5.250 4.740 0.001 0.000 0.285 252 N C -0.802 174.663 175.510 -0.075 0.000 1.075 252 N CA -0.048 52.987 53.050 -0.025 0.000 0.967 252 N CB 1.930 40.347 38.487 -0.116 0.000 1.137 252 N HN 0.336 nan 8.380 nan 0.000 0.472 253 V N 0.452 120.156 119.914 -0.351 0.000 2.876 253 V HA 0.698 4.819 4.120 0.001 0.000 0.312 253 V C -0.259 175.629 176.094 -0.344 0.000 1.085 253 V CA -0.775 61.267 62.300 -0.429 0.000 0.945 253 V CB 1.935 33.376 31.823 -0.636 0.000 1.017 253 V HN 0.863 nan 8.190 nan 0.000 0.428 254 S N 1.229 116.825 115.700 -0.174 0.000 2.556 254 S HA 0.710 5.181 4.470 0.001 0.000 0.280 254 S C -0.706 173.815 174.600 -0.131 0.000 1.141 254 S CA -0.220 57.959 58.200 -0.034 0.000 0.883 254 S CB 1.985 65.219 63.200 0.057 0.000 1.103 254 S HN 1.184 nan 8.310 nan 0.000 0.453 255 T N -0.176 114.323 114.554 -0.091 0.000 2.948 255 T HA 0.519 4.869 4.350 0.001 0.000 0.285 255 T C 1.036 175.578 174.700 -0.263 0.000 1.019 255 T CA -0.860 61.135 62.100 -0.175 0.000 1.013 255 T CB 1.573 70.389 68.868 -0.085 0.000 1.117 255 T HN 0.795 nan 8.240 nan 0.000 0.533 256 K N 0.598 120.812 120.400 -0.311 0.000 2.074 256 K HA -0.233 4.087 4.320 0.001 0.000 0.209 256 K C 1.988 178.444 176.600 -0.240 0.000 1.048 256 K CA 2.212 58.305 56.287 -0.324 0.000 0.926 256 K CB -0.259 32.091 32.500 -0.250 0.000 0.713 256 K HN 0.803 nan 8.250 nan 0.000 0.444 257 E N 0.280 120.329 120.200 -0.252 0.000 2.085 257 E HA -0.229 4.121 4.350 0.001 0.000 0.194 257 E C 2.037 178.569 176.600 -0.114 0.000 0.994 257 E CA 1.722 57.929 56.400 -0.322 0.000 0.801 257 E CB -0.274 28.972 29.700 -0.757 0.000 0.743 257 E HN 0.399 nan 8.360 nan 0.000 0.453 258 M N 0.491 120.078 119.600 -0.022 0.000 2.374 258 M HA -0.054 4.426 4.480 0.001 0.000 0.264 258 M C 2.086 178.471 176.300 0.143 0.000 1.067 258 M CA 1.249 56.631 55.300 0.137 0.000 1.103 258 M CB -0.159 32.543 32.600 0.170 0.000 1.402 258 M HN 0.020 nan 8.290 nan 0.000 0.444 259 R N 0.015 120.533 120.500 0.029 0.000 2.200 259 R HA 0.076 4.416 4.340 0.001 0.000 0.208 259 R C 0.429 176.749 176.300 0.034 0.000 1.033 259 R CA 0.424 56.566 56.100 0.069 0.000 1.000 259 R CB 0.029 30.253 30.300 -0.128 0.000 0.906 259 R HN 0.485 nan 8.270 nan 0.000 0.462 260 Q N 0.889 120.644 119.800 -0.076 0.000 2.230 260 Q HA 0.244 4.584 4.340 0.001 0.000 0.248 260 Q C -2.419 173.450 176.000 -0.218 0.000 0.915 260 Q CA -2.417 53.265 55.803 -0.201 0.000 0.900 260 Q CB 0.878 29.531 28.738 -0.142 0.000 1.229 260 Q HN -0.128 nan 8.270 nan 0.000 0.439 261 P HA -0.123 nan 4.420 nan 0.000 0.266 261 P C 0.276 177.577 177.300 0.002 0.000 1.180 261 P CA 1.255 64.188 63.100 -0.279 0.000 0.765 261 P CB 0.263 31.817 31.700 -0.244 0.000 0.806 262 G N 1.661 110.524 108.800 0.104 0.000 2.147 262 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 262 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 262 G C 1.124 176.125 174.900 0.168 0.000 1.005 262 G CA 0.225 45.391 45.100 0.109 0.000 0.713 262 G HN 0.782 nan 8.290 nan 0.000 0.515 263 G N -0.374 108.564 108.800 0.231 0.000 2.394 263 G HA2 0.042 4.002 3.960 0.001 0.000 0.215 263 G HA3 0.042 4.002 3.960 0.001 0.000 0.215 263 G C 1.619 176.642 174.900 0.205 0.000 1.165 263 G CA 1.962 47.237 45.100 0.292 0.000 0.784 263 G HN 0.744 nan 8.290 nan 0.000 0.535 264 T N 0.656 115.285 114.554 0.125 0.000 2.996 264 T HA -0.093 4.258 4.350 0.001 0.000 0.271 264 T C 2.026 176.726 174.700 -0.001 0.000 1.126 264 T CA 1.366 63.502 62.100 0.060 0.000 1.103 264 T CB -0.066 68.817 68.868 0.025 0.000 0.870 264 T HN 0.458 nan 8.240 nan 0.000 0.528 265 K N 0.635 120.997 120.400 -0.062 0.000 1.978 265 K HA -0.166 4.155 4.320 0.001 0.000 0.214 265 K C 1.798 178.248 176.600 -0.249 0.000 1.049 265 K CA 1.660 57.803 56.287 -0.241 0.000 0.939 265 K CB -0.316 31.898 32.500 -0.476 0.000 0.721 265 K HN 0.378 nan 8.250 nan 0.000 0.441 266 Y N 0.884 121.197 120.300 0.023 0.000 2.352 266 Y HA -0.068 4.483 4.550 0.001 0.000 0.292 266 Y C 2.149 178.065 175.900 0.027 0.000 1.136 266 Y CA 0.781 58.895 58.100 0.023 0.000 1.227 266 Y CB -0.224 38.256 38.460 0.033 0.000 0.991 266 Y HN 0.074 nan 8.280 nan 0.000 0.545 267 I N 0.184 120.861 120.570 0.177 0.000 2.179 267 I HA -0.299 3.872 4.170 0.001 0.000 0.242 267 I C 2.146 178.240 176.117 -0.038 0.000 1.088 267 I CA 1.637 63.007 61.300 0.116 0.000 1.357 267 I CB -0.317 37.773 38.000 0.149 0.000 1.051 267 I HN 0.260 nan 8.210 nan 0.000 0.409 268 E N 0.270 120.450 120.200 -0.035 0.000 2.110 268 E HA -0.255 4.095 4.350 0.001 0.000 0.193 268 E C 2.243 178.796 176.600 -0.077 0.000 0.988 268 E CA 1.042 57.401 56.400 -0.068 0.000 0.804 268 E CB -0.025 29.639 29.700 -0.059 0.000 0.745 268 E HN 0.510 nan 8.360 nan 0.000 0.458 269 Q N 0.109 119.876 119.800 -0.055 0.000 2.030 269 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 269 Q C 2.329 178.299 176.000 -0.050 0.000 0.986 269 Q CA 1.458 57.237 55.803 -0.039 0.000 0.843 269 Q CB -0.257 28.486 28.738 0.008 0.000 0.904 269 Q HN 0.259 nan 8.270 nan 0.000 0.420 270 A N 1.089 123.880 122.820 -0.048 0.000 1.883 270 A HA -0.194 4.126 4.320 0.001 0.000 0.217 270 A C 2.070 179.533 177.584 -0.202 0.000 1.186 270 A CA 1.324 53.307 52.037 -0.089 0.000 0.624 270 A CB -0.764 18.198 19.000 -0.062 0.000 0.822 270 A HN 0.327 nan 8.150 nan 0.000 0.444 271 I N -0.725 119.670 120.570 -0.292 0.000 2.264 271 I HA -0.278 3.892 4.170 0.001 0.000 0.248 271 I C 2.578 178.627 176.117 -0.113 0.000 1.111 271 I CA 1.826 62.992 61.300 -0.223 0.000 1.382 271 I CB -0.300 37.595 38.000 -0.175 0.000 1.060 271 I HN 0.522 nan 8.210 nan 0.000 0.418 272 E N 1.280 121.406 120.200 -0.124 0.000 2.046 272 E HA -0.208 4.142 4.350 0.001 0.000 0.190 272 E C 2.156 178.642 176.600 -0.190 0.000 0.982 272 E CA 0.987 57.300 56.400 -0.145 0.000 0.800 272 E CB 0.158 29.796 29.700 -0.103 0.000 0.756 272 E HN 0.425 nan 8.360 nan 0.000 0.449 273 K N 0.427 120.743 120.400 -0.141 0.000 2.063 273 K HA -0.162 4.158 4.320 0.001 0.000 0.208 273 K C 2.310 178.787 176.600 -0.205 0.000 1.048 273 K CA 1.079 57.286 56.287 -0.134 0.000 0.928 273 K CB -0.250 32.209 32.500 -0.069 0.000 0.713 273 K HN 0.209 nan 8.250 nan 0.000 0.442 274 L N 1.640 122.738 121.223 -0.209 0.000 2.083 274 L HA -0.197 4.143 4.340 0.001 0.000 0.209 274 L C 2.764 179.304 176.870 -0.549 0.000 1.083 274 L CA 1.485 56.168 54.840 -0.261 0.000 0.752 274 L CB -0.610 41.438 42.059 -0.019 0.000 0.899 274 L HN 0.321 nan 8.230 nan 0.000 0.433 275 S N -0.719 114.472 115.700 -0.847 0.000 2.423 275 S HA -0.186 4.285 4.470 0.001 0.000 0.231 275 S C 1.900 176.065 174.600 -0.725 0.000 1.014 275 S CA 0.903 58.208 58.200 -1.490 0.000 0.965 275 S CB -0.130 62.436 63.200 -1.057 0.000 0.785 275 S HN 0.270 nan 8.310 nan 0.000 0.495 276 K N 0.721 120.863 120.400 -0.430 0.000 2.305 276 K HA 0.252 4.572 4.320 0.001 0.000 0.199 276 K C 1.595 178.069 176.600 -0.210 0.000 1.047 276 K CA 0.510 56.641 56.287 -0.260 0.000 0.976 276 K CB 0.072 32.463 32.500 -0.181 0.000 0.765 276 K HN 0.277 nan 8.250 nan 0.000 0.474 277 R N -0.759 119.584 120.500 -0.261 0.000 2.696 277 R HA 0.093 4.434 4.340 0.001 0.000 0.355 277 R C 0.630 176.793 176.300 -0.229 0.000 1.138 277 R CA -0.040 55.931 56.100 -0.216 0.000 1.059 277 R CB 0.058 30.235 30.300 -0.205 0.000 1.380 277 R HN 0.241 nan 8.270 nan 0.000 0.578 278 H N 0.597 119.519 119.070 -0.246 0.000 2.319 278 H HA -0.087 4.469 4.556 0.001 0.000 0.299 278 H C 1.918 177.210 175.328 -0.060 0.000 1.092 278 H CA 2.318 58.312 56.048 -0.090 0.000 1.302 278 H CB 0.302 30.099 29.762 0.057 0.000 1.373 278 H HN 0.296 nan 8.280 nan 0.000 0.497 279 A N 0.431 123.228 122.820 -0.039 0.000 1.902 279 A HA -0.165 4.156 4.320 0.001 0.000 0.217 279 A C 2.235 179.737 177.584 -0.137 0.000 1.181 279 A CA 1.824 53.810 52.037 -0.085 0.000 0.623 279 A CB -0.426 18.568 19.000 -0.009 0.000 0.818 279 A HN 0.596 nan 8.150 nan 0.000 0.443 280 E N -0.694 119.445 120.200 -0.102 0.000 2.150 280 E HA -0.134 4.216 4.350 0.001 0.000 0.193 280 E C 1.862 178.396 176.600 -0.109 0.000 0.985 280 E CA 1.292 57.636 56.400 -0.093 0.000 0.814 280 E CB -0.340 29.340 29.700 -0.034 0.000 0.752 280 E HN 0.806 nan 8.360 nan 0.000 0.466 281 H N -0.180 118.677 119.070 -0.356 0.000 2.276 281 H HA -0.060 4.496 4.556 0.001 0.000 0.301 281 H C 2.022 176.884 175.328 -0.775 0.000 1.073 281 H CA 0.986 56.655 56.048 -0.631 0.000 1.311 281 H CB 0.043 29.335 29.762 -0.783 0.000 1.379 281 H HN 0.088 nan 8.280 nan 0.000 0.494 282 I N 1.465 121.714 120.570 -0.534 0.000 2.181 282 I HA -0.346 3.824 4.170 0.001 0.000 0.247 282 I C 2.466 178.517 176.117 -0.111 0.000 1.081 282 I CA 1.495 62.614 61.300 -0.303 0.000 1.340 282 I CB -0.808 37.010 38.000 -0.304 0.000 1.036 282 I HN 0.264 nan 8.210 nan 0.000 0.417 283 K N 0.598 120.908 120.400 -0.150 0.000 2.103 283 K HA -0.158 4.163 4.320 0.001 0.000 0.207 283 K C 1.827 178.378 176.600 -0.081 0.000 1.048 283 K CA 0.956 57.166 56.287 -0.127 0.000 0.930 283 K CB 0.139 32.500 32.500 -0.231 0.000 0.716 283 K HN 0.234 nan 8.250 nan 0.000 0.444 284 L N -0.941 120.238 121.223 -0.073 0.000 2.226 284 L HA -0.047 4.294 4.340 0.001 0.000 0.218 284 L C 1.037 178.100 176.870 0.321 0.000 1.162 284 L CA 0.806 55.753 54.840 0.178 0.000 2.417 284 L CB -1.069 41.087 42.059 0.161 0.000 2.139 284 L HN 0.280 nan 8.230 nan 0.000 1.037 285 Y N 0.495 120.823 120.300 0.047 0.000 4.808 285 Y HA -0.279 4.272 4.550 0.001 0.000 0.212 285 Y C 0.881 176.812 175.900 0.052 0.000 1.003 285 Y CA 0.351 58.474 58.100 0.040 0.000 1.871 285 Y CB -1.451 37.026 38.460 0.027 0.000 1.610 285 Y HN 0.700 nan 8.280 nan 0.000 0.556 286 G N -0.155 108.765 108.800 0.200 0.000 2.906 286 G HA2 0.117 4.078 3.960 0.001 0.000 0.686 286 G HA3 0.117 4.078 3.960 0.001 0.000 0.686 286 G C -0.353 174.611 174.900 0.106 0.000 1.170 286 G CA -0.589 44.584 45.100 0.121 0.000 0.775 286 G HN 0.792 nan 8.290 nan 0.000 0.630 287 S N 0.696 116.444 115.700 0.079 0.000 2.603 287 S HA 0.510 4.981 4.470 0.001 0.000 0.268 287 S C 0.683 175.282 174.600 -0.003 0.000 1.317 287 S CA 0.381 58.618 58.200 0.060 0.000 1.012 287 S CB 1.183 64.424 63.200 0.068 0.000 0.926 287 S HN 1.999 nan 8.310 nan 0.000 0.539 288 D N -0.406 120.007 120.400 0.021 0.000 2.764 288 D HA -0.226 4.415 4.640 0.001 0.000 0.225 288 D C 0.371 176.672 176.300 0.003 0.000 1.190 288 D CA 0.886 54.897 54.000 0.019 0.000 0.612 288 D CB -1.676 39.147 40.800 0.039 0.000 1.024 288 D HN 0.548 nan 8.370 nan 0.000 0.411 289 N N 0.794 119.513 118.700 0.032 0.000 2.453 289 N HA -0.121 4.619 4.740 0.001 0.000 0.183 289 N C 1.031 176.585 175.510 0.073 0.000 1.041 289 N CA 1.316 54.398 53.050 0.054 0.000 0.900 289 N CB -0.040 38.499 38.487 0.087 0.000 0.961 289 N HN 0.543 nan 8.380 nan 0.000 0.443 290 D N -0.077 120.367 120.400 0.073 0.000 2.221 290 D HA -0.212 4.429 4.640 0.001 0.000 0.204 290 D C 1.356 177.707 176.300 0.084 0.000 0.982 290 D CA 1.098 55.145 54.000 0.079 0.000 0.857 290 D CB -0.676 40.169 40.800 0.075 0.000 0.934 290 D HN 0.495 nan 8.370 nan 0.000 0.475 291 M N -1.217 118.439 119.600 0.093 0.000 2.581 291 M HA 0.295 4.776 4.480 0.001 0.000 0.224 291 M C 0.849 177.217 176.300 0.114 0.000 1.171 291 M CA -0.169 55.198 55.300 0.112 0.000 0.993 291 M CB 0.037 32.725 32.600 0.148 0.000 1.685 291 M HN -0.106 nan 8.290 nan 0.000 0.479 302 M N 2.640 122.318 119.600 0.131 0.000 2.394 302 M HA 0.008 4.489 4.480 0.001 0.000 0.264 302 M C 1.850 178.318 176.300 0.279 0.000 1.073 302 M CA 2.018 57.426 55.300 0.180 0.000 1.111 302 M CB -1.265 31.406 32.600 0.120 0.000 1.401 302 M HN 0.916 nan 8.290 nan 0.000 0.448 303 T N -3.053 111.616 114.554 0.192 0.000 3.000 303 T HA 0.408 4.759 4.350 0.001 0.000 0.248 303 T C 0.787 175.512 174.700 0.041 0.000 1.034 303 T CA 0.081 62.280 62.100 0.165 0.000 1.060 303 T CB 0.045 68.965 68.868 0.087 0.000 0.983 303 T HN 0.197 nan 8.240 nan 0.000 0.482 304 A N 1.400 124.207 122.820 -0.022 0.000 2.331 304 A HA 0.660 4.981 4.320 0.001 0.000 0.283 304 A C -0.950 176.444 177.584 -0.316 0.000 1.142 304 A CA -0.699 51.264 52.037 -0.124 0.000 0.812 304 A CB 0.103 19.070 19.000 -0.054 0.000 1.074 304 A HN 0.543 nan 8.150 nan 0.000 0.497 305 F N 2.938 122.596 119.950 -0.486 0.000 2.467 305 F HA 0.594 5.122 4.527 0.001 0.000 0.336 305 F C 0.345 176.033 175.800 -0.186 0.000 1.123 305 F CA 0.168 57.907 58.000 -0.435 0.000 0.964 305 F CB 1.606 40.316 39.000 -0.483 0.000 1.136 305 F HN 0.712 nan 8.300 nan 0.000 0.447 306 S N 3.518 118.958 115.700 -0.433 0.000 2.618 306 S HA 0.883 5.354 4.470 0.001 0.000 0.277 306 S C -1.072 173.322 174.600 -0.344 0.000 1.138 306 S CA -0.312 57.774 58.200 -0.191 0.000 0.844 306 S CB 1.648 64.781 63.200 -0.112 0.000 1.127 306 S HN 1.038 nan 8.310 nan 0.000 0.474 307 S N -0.198 115.437 115.700 -0.108 0.000 2.579 307 S HA 0.975 5.445 4.470 0.001 0.000 0.272 307 S C -0.253 174.326 174.600 -0.036 0.000 1.141 307 S CA -0.373 57.776 58.200 -0.084 0.000 0.843 307 S CB 1.111 64.311 63.200 0.000 0.000 1.122 307 S HN 2.216 nan 8.310 nan 0.000 0.468 308 G N 0.248 109.029 108.800 -0.032 0.000 2.519 308 G HA2 0.490 4.450 3.960 0.001 0.000 0.292 308 G HA3 0.490 4.450 3.960 0.001 0.000 0.292 308 G C -1.419 173.471 174.900 -0.017 0.000 1.507 308 G CA -0.491 44.596 45.100 -0.021 0.000 0.806 308 G HN 1.030 nan 8.290 nan 0.000 0.523 309 V N 1.125 121.029 119.914 -0.016 0.000 2.811 309 V HA 0.432 4.553 4.120 0.001 0.000 0.302 309 V C 1.499 177.585 176.094 -0.014 0.000 1.063 309 V CA 0.859 63.149 62.300 -0.017 0.000 1.088 309 V CB 1.116 32.926 31.823 -0.021 0.000 0.982 309 V HN 2.523 nan 8.190 nan 0.000 0.485 310 A N 3.823 126.636 122.820 -0.011 0.000 1.999 310 A HA -0.201 4.119 4.320 0.001 0.000 0.261 310 A C 0.340 177.922 177.584 -0.004 0.000 1.316 310 A CA 0.992 53.028 52.037 -0.003 0.000 0.752 310 A CB -1.379 17.618 19.000 -0.005 0.000 1.166 310 A HN 0.852 nan 8.150 nan 0.000 0.311 311 N N 0.020 118.719 118.700 -0.002 0.000 2.653 311 N HA 0.251 4.991 4.740 0.001 0.000 0.261 311 N C 0.582 176.087 175.510 -0.008 0.000 1.216 311 N CA -0.547 52.497 53.050 -0.010 0.000 0.784 311 N CB 0.785 39.259 38.487 -0.022 0.000 1.327 311 N HN 0.507 nan 8.380 nan 0.000 0.539 312 R N 0.178 120.679 120.500 0.002 0.000 2.328 312 R HA 0.127 4.467 4.340 0.001 0.000 0.200 312 R C 1.366 177.666 176.300 -0.000 0.000 0.983 312 R CA 0.629 56.737 56.100 0.014 0.000 1.062 312 R CB 0.310 30.627 30.300 0.028 0.000 0.956 312 R HN 0.374 nan 8.270 nan 0.000 0.479 313 G N 0.036 108.826 108.800 -0.016 0.000 2.833 313 G HA2 -0.053 3.907 3.960 0.001 0.000 0.210 313 G HA3 -0.053 3.907 3.960 0.001 0.000 0.210 313 G C 0.438 175.310 174.900 -0.045 0.000 1.139 313 G CA -0.195 44.891 45.100 -0.023 0.000 0.771 313 G HN 0.227 nan 8.290 nan 0.000 0.535 314 S N 0.229 115.891 115.700 -0.064 0.000 2.655 314 S HA 0.408 4.879 4.470 0.001 0.000 0.265 314 S C 1.289 175.798 174.600 -0.152 0.000 1.240 314 S CA -0.058 58.074 58.200 -0.114 0.000 0.986 314 S CB 1.703 64.834 63.200 -0.114 0.000 0.985 314 S HN -0.002 nan 8.310 nan 0.000 0.562 315 S N -0.118 115.415 115.700 -0.278 0.000 2.371 315 S HA 0.154 4.624 4.470 0.001 0.000 0.224 315 S C 0.637 175.101 174.600 -0.226 0.000 1.029 315 S CA 0.661 58.675 58.200 -0.309 0.000 0.978 315 S CB -0.287 62.514 63.200 -0.665 0.000 0.833 315 S HN 0.553 nan 8.310 nan 0.000 0.466 316 I N 1.334 121.748 120.570 -0.259 0.000 2.509 316 I HA 0.453 4.623 4.170 0.001 0.000 0.293 316 I C -0.107 176.002 176.117 -0.014 0.000 1.020 316 I CA -0.455 60.822 61.300 -0.039 0.000 1.088 316 I CB 1.728 39.739 38.000 0.019 0.000 1.267 316 I HN 0.084 nan 8.210 nan 0.000 0.430 317 R N 6.618 127.154 120.500 0.061 0.000 2.534 317 R HA 0.650 4.991 4.340 0.001 0.000 0.301 317 R C -1.404 174.943 176.300 0.078 0.000 0.961 317 R CA -0.574 55.551 56.100 0.042 0.000 0.871 317 R CB 1.675 31.992 30.300 0.028 0.000 1.170 317 R HN 0.593 nan 8.270 nan 0.000 0.446 318 I N 6.438 127.028 120.570 0.032 0.000 2.304 318 I HA 0.290 4.460 4.170 0.001 0.000 0.291 318 I C -2.025 174.063 176.117 -0.048 0.000 1.018 318 I CA -2.568 58.730 61.300 -0.003 0.000 1.260 318 I CB 1.648 39.641 38.000 -0.012 0.000 1.390 318 I HN 0.401 nan 8.210 nan 0.000 0.475 319 P HA 0.013 nan 4.420 nan 0.000 0.262 319 P C 0.681 177.930 177.300 -0.085 0.000 1.182 319 P CA 0.010 63.056 63.100 -0.090 0.000 0.761 319 P CB 0.534 32.124 31.700 -0.184 0.000 0.795 320 R N 2.487 122.962 120.500 -0.041 0.000 2.103 320 R HA -0.176 4.164 4.340 0.001 0.000 0.242 320 R C 1.744 178.010 176.300 -0.056 0.000 1.142 320 R CA 2.365 58.442 56.100 -0.039 0.000 0.960 320 R CB -0.507 29.782 30.300 -0.018 0.000 0.858 320 R HN 0.492 nan 8.270 nan 0.000 0.439 321 S N 0.132 115.799 115.700 -0.055 0.000 2.359 321 S HA -0.177 4.294 4.470 0.001 0.000 0.222 321 S C 2.075 176.597 174.600 -0.131 0.000 1.038 321 S CA 1.696 59.855 58.200 -0.068 0.000 1.051 321 S CB -0.667 62.512 63.200 -0.035 0.000 0.944 321 S HN 0.150 nan 8.310 nan 0.000 0.433 322 V N 2.505 122.306 119.914 -0.188 0.000 2.252 322 V HA -0.280 3.840 4.120 0.001 0.000 0.249 322 V C 2.831 178.822 176.094 -0.171 0.000 1.056 322 V CA 1.902 64.054 62.300 -0.246 0.000 1.022 322 V CB -1.466 30.158 31.823 -0.332 0.000 0.641 322 V HN 0.598 nan 8.190 nan 0.000 0.445 323 A N 0.135 122.886 122.820 -0.116 0.000 1.873 323 A HA -0.293 4.028 4.320 0.001 0.000 0.218 323 A C 2.476 180.024 177.584 -0.060 0.000 1.193 323 A CA 3.197 55.192 52.037 -0.070 0.000 0.629 323 A CB -0.928 18.041 19.000 -0.050 0.000 0.826 323 A HN 0.562 nan 8.150 nan 0.000 0.447 324 K N -0.193 120.169 120.400 -0.063 0.000 2.152 324 K HA -0.128 4.193 4.320 0.001 0.000 0.206 324 K C 1.686 178.255 176.600 -0.051 0.000 1.048 324 K CA 1.871 58.131 56.287 -0.045 0.000 0.933 324 K CB -0.665 31.812 32.500 -0.037 0.000 0.721 324 K HN 0.758 nan 8.250 nan 0.000 0.447 325 E N -1.986 118.145 120.200 -0.114 0.000 2.472 325 E HA 0.190 4.541 4.350 0.001 0.000 0.196 325 E C 1.038 177.588 176.600 -0.084 0.000 1.033 325 E CA 0.280 56.588 56.400 -0.154 0.000 0.886 325 E CB 0.435 29.911 29.700 -0.374 0.000 0.944 325 E HN 0.663 nan 8.360 nan 0.000 0.492 326 G N 1.327 110.100 108.800 -0.044 0.000 2.179 326 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 326 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 326 G C -0.148 174.887 174.900 0.225 0.000 0.977 326 G CA 1.025 46.185 45.100 0.100 0.000 0.641 326 G HN 0.336 nan 8.290 nan 0.000 0.533 327 Y N -3.529 116.787 120.300 0.027 0.000 2.656 327 Y HA 0.734 5.285 4.550 0.001 0.000 0.334 327 Y C 0.655 176.578 175.900 0.038 0.000 1.179 327 Y CA -0.606 57.520 58.100 0.044 0.000 1.050 327 Y CB 0.819 39.309 38.460 0.050 0.000 1.308 327 Y HN 1.504 nan 8.280 nan 0.000 0.456 328 G N 0.607 109.501 108.800 0.156 0.000 2.350 328 G HA2 0.287 4.248 3.960 0.001 0.000 0.085 328 G HA3 0.287 4.248 3.960 0.001 0.000 0.085 328 G C -1.740 173.283 174.900 0.204 0.000 1.159 328 G CA -0.028 45.137 45.100 0.109 0.000 1.146 328 G HN 1.516 nan 8.290 nan 0.000 0.449 329 Y N -0.616 119.741 120.300 0.094 0.000 2.677 329 Y HA 0.852 5.403 4.550 0.001 0.000 0.334 329 Y C -0.610 175.386 175.900 0.159 0.000 1.154 329 Y CA -1.891 56.257 58.100 0.081 0.000 1.070 329 Y CB 0.970 39.428 38.460 -0.004 0.000 1.294 329 Y HN 1.119 nan 8.280 nan 0.000 0.475 330 F N -0.857 119.233 119.950 0.233 0.000 2.579 330 F HA 0.734 5.262 4.527 0.001 0.000 0.324 330 F C -0.751 175.227 175.800 0.297 0.000 1.058 330 F CA -1.329 56.757 58.000 0.143 0.000 0.944 330 F CB 2.086 41.151 39.000 0.109 0.000 1.245 330 F HN 0.675 nan 8.300 nan 0.000 0.477 331 E N 1.604 122.019 120.200 0.359 0.000 2.114 331 E HA 0.121 4.471 4.350 0.001 0.000 0.266 331 E C -1.637 175.103 176.600 0.234 0.000 0.896 331 E CA -0.702 55.843 56.400 0.242 0.000 0.750 331 E CB 0.863 30.689 29.700 0.210 0.000 1.121 331 E HN 0.685 nan 8.360 nan 0.000 0.413 332 D N 4.339 124.875 120.400 0.226 0.000 2.365 332 D HA 0.078 4.718 4.640 0.001 0.000 0.237 332 D C 0.376 176.671 176.300 -0.009 0.000 1.190 332 D CA -0.130 53.999 54.000 0.215 0.000 0.867 332 D CB 0.628 41.650 40.800 0.370 0.000 1.050 332 D HN 0.497 nan 8.370 nan 0.000 0.491 333 R N 3.164 123.580 120.500 -0.141 0.000 2.334 333 R HA 0.165 4.505 4.340 0.001 0.000 0.220 333 R C 1.439 177.639 176.300 -0.166 0.000 0.917 333 R CA -0.112 55.694 56.100 -0.490 0.000 1.073 333 R CB 0.571 30.543 30.300 -0.547 0.000 1.056 333 R HN 0.296 nan 8.270 nan 0.000 0.506 334 R N 1.008 121.534 120.500 0.043 0.000 2.093 334 R HA 0.051 4.391 4.340 0.001 0.000 0.224 334 R C -1.586 174.804 176.300 0.150 0.000 1.101 334 R CA 0.163 56.382 56.100 0.198 0.000 0.979 334 R CB -1.187 29.381 30.300 0.447 0.000 0.877 334 R HN 0.140 nan 8.270 nan 0.000 0.441 335 P HA 0.029 nan 4.420 nan 0.000 0.268 335 P C -0.852 176.406 177.300 -0.069 0.000 1.204 335 P CA 0.266 63.158 63.100 -0.346 0.000 0.768 335 P CB 1.063 32.369 31.700 -0.656 0.000 0.842 336 A N 2.548 125.357 122.820 -0.020 0.000 2.287 336 A HA 0.258 4.578 4.320 0.001 0.000 0.273 336 A C 1.954 179.537 177.584 -0.002 0.000 1.091 336 A CA 0.216 52.266 52.037 0.021 0.000 0.817 336 A CB -0.180 18.839 19.000 0.032 0.000 1.069 336 A HN 0.500 nan 8.150 nan 0.000 0.492 337 S N 0.463 116.188 115.700 0.041 0.000 2.402 337 S HA -0.196 4.274 4.470 0.001 0.000 0.233 337 S C 1.343 175.983 174.600 0.066 0.000 1.030 337 S CA 1.982 60.233 58.200 0.086 0.000 1.003 337 S CB -0.656 62.647 63.200 0.171 0.000 0.813 337 S HN 0.906 nan 8.310 nan 0.000 0.477 338 N N 0.859 119.584 118.700 0.041 0.000 2.313 338 N HA 0.094 4.834 4.740 0.001 0.000 0.207 338 N C 0.106 175.577 175.510 -0.065 0.000 1.141 338 N CA -0.295 52.755 53.050 0.000 0.000 0.830 338 N CB -0.746 37.772 38.487 0.051 0.000 1.008 338 N HN 0.349 nan 8.380 nan 0.000 0.481 339 I N 1.485 121.995 120.570 -0.100 0.000 2.892 339 I HA 0.037 4.207 4.170 0.001 0.000 0.287 339 I C -0.013 176.017 176.117 -0.145 0.000 1.205 339 I CA -0.921 60.326 61.300 -0.087 0.000 1.409 339 I CB 0.390 38.306 38.000 -0.140 0.000 1.367 339 I HN 0.092 nan 8.210 nan 0.000 0.597 340 D N 8.976 129.387 120.400 0.018 0.000 2.339 340 D HA 0.225 4.866 4.640 0.001 0.000 0.241 340 D C -1.737 174.558 176.300 -0.008 0.000 1.183 340 D CA -2.172 51.888 54.000 0.100 0.000 0.859 340 D CB 1.362 42.412 40.800 0.416 0.000 1.067 340 D HN 0.299 nan 8.370 nan 0.000 0.484 341 P HA -0.227 nan 4.420 nan 0.000 0.217 341 P C 0.983 178.226 177.300 -0.095 0.000 1.148 341 P CA 1.166 64.081 63.100 -0.309 0.000 0.834 341 P CB 0.089 31.460 31.700 -0.549 0.000 0.783 342 Y N -0.058 120.360 120.300 0.196 0.000 2.128 342 Y HA -0.138 4.412 4.550 0.001 0.000 0.284 342 Y C 2.800 178.814 175.900 0.191 0.000 1.154 342 Y CA 0.748 58.999 58.100 0.253 0.000 1.149 342 Y CB -1.663 37.004 38.460 0.344 0.000 0.976 342 Y HN -0.152 nan 8.280 nan 0.000 0.505 343 L N -1.465 119.969 121.223 0.352 0.000 2.027 343 L HA -0.190 4.151 4.340 0.001 0.000 0.206 343 L C 2.345 179.290 176.870 0.126 0.000 1.074 343 L CA 0.938 55.920 54.840 0.236 0.000 0.745 343 L CB -0.841 41.393 42.059 0.293 0.000 0.898 343 L HN 0.084 nan 8.230 nan 0.000 0.433 344 V N 0.124 120.078 119.914 0.067 0.000 2.244 344 V HA -0.286 3.834 4.120 0.001 0.000 0.244 344 V C 2.787 178.850 176.094 -0.052 0.000 1.042 344 V CA 2.471 64.770 62.300 -0.002 0.000 1.006 344 V CB -0.768 30.948 31.823 -0.177 0.000 0.641 344 V HN 0.677 nan 8.190 nan 0.000 0.446 345 T N -1.687 112.759 114.554 -0.179 0.000 2.788 345 T HA -0.091 4.260 4.350 0.001 0.000 0.268 345 T C 1.924 176.675 174.700 0.084 0.000 1.044 345 T CA 1.503 63.362 62.100 -0.401 0.000 1.139 345 T CB -0.862 67.509 68.868 -0.829 0.000 0.867 345 T HN 0.480 nan 8.240 nan 0.000 0.454 346 G N 1.471 110.323 108.800 0.086 0.000 2.511 346 G HA2 -0.111 3.850 3.960 0.001 0.000 0.216 346 G HA3 -0.111 3.850 3.960 0.001 0.000 0.216 346 G C 1.486 176.351 174.900 -0.059 0.000 1.218 346 G CA 0.737 45.790 45.100 -0.078 0.000 0.788 346 G HN 0.540 nan 8.290 nan 0.000 0.560 347 I N 0.128 120.681 120.570 -0.029 0.000 2.493 347 I HA -0.083 4.088 4.170 0.001 0.000 0.254 347 I C 2.615 178.749 176.117 0.027 0.000 1.160 347 I CA 1.175 62.438 61.300 -0.061 0.000 1.445 347 I CB 0.043 37.919 38.000 -0.207 0.000 1.086 347 I HN 0.294 nan 8.210 nan 0.000 0.433 348 M N 0.020 119.687 119.600 0.113 0.000 2.086 348 M HA -0.257 4.224 4.480 0.001 0.000 0.261 348 M C 2.508 179.014 176.300 0.344 0.000 1.067 348 M CA 2.052 57.563 55.300 0.352 0.000 1.116 348 M CB -0.741 32.143 32.600 0.474 0.000 1.348 348 M HN 0.449 nan 8.290 nan 0.000 0.407 349 C N 0.612 120.095 119.300 0.305 0.000 2.413 349 C HA -0.192 4.269 4.460 0.001 0.000 0.276 349 C C 2.671 177.663 174.990 0.003 0.000 1.236 349 C CA 1.906 61.029 59.018 0.175 0.000 1.735 349 C CB -1.294 26.517 27.740 0.118 0.000 2.031 349 C HN 0.800 nan 8.230 nan 0.000 0.474 350 E N -0.020 120.189 120.200 0.015 0.000 2.086 350 E HA -0.301 4.049 4.350 0.001 0.000 0.200 350 E C 1.985 178.616 176.600 0.051 0.000 1.012 350 E CA 2.556 58.972 56.400 0.027 0.000 0.812 350 E CB -0.376 29.342 29.700 0.031 0.000 0.743 350 E HN 0.798 nan 8.360 nan 0.000 0.453 351 T N -2.309 112.319 114.554 0.124 0.000 3.051 351 T HA 0.094 4.444 4.350 0.001 0.000 0.255 351 T C 1.780 176.527 174.700 0.079 0.000 1.085 351 T CA 0.658 62.825 62.100 0.111 0.000 1.109 351 T CB 0.310 69.276 68.868 0.163 0.000 0.921 351 T HN 0.073 nan 8.240 nan 0.000 0.488 352 V N 0.329 120.309 119.914 0.110 0.000 2.599 352 V HA 0.053 4.173 4.120 0.001 0.000 0.245 352 V C 2.711 178.812 176.094 0.012 0.000 1.046 352 V CA 1.136 63.498 62.300 0.102 0.000 1.065 352 V CB -0.228 31.727 31.823 0.220 0.000 0.703 352 V HN 0.643 nan 8.190 nan 0.000 0.464 353 C N -0.461 118.768 119.300 -0.118 0.000 2.611 353 C HA 0.640 5.100 4.460 0.001 0.000 0.282 353 C C 1.169 175.991 174.990 -0.281 0.000 1.321 353 C CA 0.255 59.074 59.018 -0.331 0.000 1.747 353 C CB -0.406 26.848 27.740 -0.809 0.000 2.124 353 C HN 0.737 nan 8.230 nan 0.000 0.531 354 G N 0.155 108.858 108.800 -0.162 0.000 2.535 354 G HA2 0.461 4.421 3.960 0.001 0.000 0.662 354 G HA3 0.461 4.421 3.960 0.001 0.000 0.662 354 G C -0.588 174.426 174.900 0.191 0.000 1.417 354 G CA -0.410 44.741 45.100 0.085 0.000 0.866 354 G HN 0.603 nan 8.290 nan 0.000 0.647 355 A N 0.801 123.694 122.820 0.121 0.000 2.346 355 A HA 0.811 5.131 4.320 0.001 0.000 0.255 355 A C 0.538 178.187 177.584 0.108 0.000 1.113 355 A CA 0.319 52.416 52.037 0.100 0.000 0.798 355 A CB 0.253 19.285 19.000 0.053 0.000 1.073 355 A HN 1.384 nan 8.150 nan 0.000 0.502 356 I N -0.473 120.135 120.570 0.063 0.000 2.686 356 I HA 0.221 4.391 4.170 0.001 0.000 0.295 356 I C 0.256 176.383 176.117 0.017 0.000 1.114 356 I CA -0.610 60.708 61.300 0.031 0.000 1.038 356 I CB 2.331 40.340 38.000 0.015 0.000 1.238 356 I HN 0.900 nan 8.210 nan 0.000 0.420 357 D N 2.866 123.272 120.400 0.010 0.000 2.312 357 D HA -0.162 4.478 4.640 0.001 0.000 0.211 357 D C 1.116 177.421 176.300 0.007 0.000 0.964 357 D CA 0.932 54.937 54.000 0.008 0.000 0.877 357 D CB -0.051 40.753 40.800 0.006 0.000 0.924 357 D HN 0.570 nan 8.370 nan 0.000 0.515 358 N N 1.152 119.854 118.700 0.004 0.000 2.409 358 N HA -0.017 4.723 4.740 0.001 0.000 0.179 358 N C -0.318 175.196 175.510 0.005 0.000 1.032 358 N CA 0.720 53.772 53.050 0.004 0.000 0.898 358 N CB 0.329 38.814 38.487 -0.004 0.000 0.971 358 N HN 0.282 nan 8.380 nan 0.000 0.441 359 A N -0.857 121.965 122.820 0.003 0.000 2.589 359 A HA 0.438 4.759 4.320 0.001 0.000 0.296 359 A C -2.017 175.568 177.584 0.001 0.000 1.062 359 A CA -0.771 51.266 52.037 0.000 0.000 0.686 359 A CB 1.190 20.180 19.000 -0.017 0.000 1.282 359 A HN 0.155 nan 8.150 nan 0.000 0.404 360 D N 2.651 123.051 120.400 -0.000 0.000 2.473 360 D HA 0.393 5.033 4.640 0.001 0.000 0.253 360 D C 0.849 177.140 176.300 -0.015 0.000 1.233 360 D CA -0.530 53.466 54.000 -0.006 0.000 0.908 360 D CB 0.891 41.688 40.800 -0.006 0.000 1.170 360 D HN 0.263 nan 8.370 nan 0.000 0.558 361 M N 1.500 121.086 119.600 -0.023 0.000 2.065 361 M HA -0.134 4.346 4.480 0.001 0.000 0.259 361 M C 2.145 178.413 176.300 -0.053 0.000 1.069 361 M CA 1.481 56.762 55.300 -0.031 0.000 1.110 361 M CB -1.492 31.085 32.600 -0.037 0.000 1.328 361 M HN 0.555 nan 8.290 nan 0.000 0.405 362 T N -0.176 114.325 114.554 -0.088 0.000 2.788 362 T HA -0.155 4.196 4.350 0.001 0.000 0.268 362 T C 1.873 176.485 174.700 -0.147 0.000 1.044 362 T CA 1.428 63.421 62.100 -0.178 0.000 1.139 362 T CB 0.037 68.806 68.868 -0.166 0.000 0.867 362 T HN 0.372 nan 8.240 nan 0.000 0.454 363 K N 0.476 120.841 120.400 -0.059 0.000 2.097 363 K HA -0.034 4.287 4.320 0.001 0.000 0.206 363 K C 1.176 177.803 176.600 0.045 0.000 1.049 363 K CA 0.893 57.175 56.287 -0.010 0.000 0.933 363 K CB -0.210 32.289 32.500 -0.003 0.000 0.717 363 K HN 0.380 nan 8.250 nan 0.000 0.442 364 E N 0.738 120.955 120.200 0.029 0.000 2.070 364 E HA -0.117 4.233 4.350 0.001 0.000 0.249 364 E C -1.321 175.357 176.600 0.130 0.000 1.247 364 E CA 0.514 56.920 56.400 0.010 0.000 1.009 364 E CB -0.541 29.129 29.700 -0.051 0.000 1.093 364 E HN 0.038 nan 8.360 nan 0.000 0.443 365 F N 2.655 122.502 119.950 -0.172 0.000 3.271 365 F HA 0.105 4.632 4.527 0.001 0.000 0.432 365 F C -0.667 175.083 175.800 -0.085 0.000 1.038 365 F CA -0.578 57.345 58.000 -0.129 0.000 1.301 365 F CB 0.252 39.201 39.000 -0.084 0.000 2.756 365 F HN 0.375 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.161 120.200 -0.065 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 366 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440