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 3h38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFRDVSKL LVERVDPKIL NLFRLLGKFG DEVNMPVYVV GGFVRDLLLG DATA SEQUENCE IKNLDIDIVV EGNALEFAEY AKRFLPGKLV KHDKFMTASL FLKGGLRIDI DATA SEQUENCE ATARLEYYES PAKLPDVEMS TIKKDLYRRD FTINAMAIKL NPKDFGLLID DATA SEQUENCE FFGGYRDLKE GVIRVLHTLS FVDDPTRILR AIRFEQRFDF RIEETTERLL DATA SEQUENCE KQAVEEGYLE RTTGPRLRQE LEKILEEKNP LKSIRRMAQF DVIKHLFPKT DATA SEQUENCE YYTPSMDEKM ENLFRNIPWV EENFGEVDRF YAVLHVFLEF YDDESWKEVR DATA SEQUENCE DRYSLRRNLI NEIRHVEKSA PALLEMLSER VPASFVYPLV KGVSNETICH DATA SEQUENCE FLAYLSGEKE GLFKSYLLKI KNTKLEKING EYLIRKGITS GKIIGEVLEK DATA SEQUENCE ILMKKLDGDT RDEEEILEEV LASL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 Q N 3.907 123.630 119.800 -0.129 0.000 2.297 2 Q HA 0.364 4.703 4.340 -0.002 0.000 0.267 2 Q C -0.043 175.781 176.000 -0.292 0.000 1.006 2 Q CA 0.118 55.815 55.803 -0.177 0.000 0.896 2 Q CB 0.790 29.423 28.738 -0.174 0.000 1.186 2 Q HN 0.890 nan 8.270 nan 0.000 0.392 3 I N 2.946 123.264 120.570 -0.420 0.000 2.729 3 I HA 0.052 4.221 4.170 -0.002 0.000 0.256 3 I C -0.028 175.562 176.117 -0.878 0.000 1.115 3 I CA 0.138 60.964 61.300 -0.791 0.000 1.446 3 I CB 0.258 37.570 38.000 -1.146 0.000 1.176 3 I HN 0.455 nan 8.210 nan 0.000 0.446 4 F N 1.532 121.331 119.950 -0.251 0.000 2.421 4 F HA 0.613 5.139 4.527 -0.002 0.000 0.337 4 F C 0.257 175.936 175.800 -0.201 0.000 1.105 4 F CA -0.616 57.248 58.000 -0.227 0.000 1.049 4 F CB 1.096 39.990 39.000 -0.177 0.000 1.139 4 F HN -0.121 nan 8.300 nan 0.000 0.479 5 R N 1.467 121.945 120.500 -0.038 0.000 2.584 5 R HA 0.244 4.583 4.340 -0.002 0.000 0.276 5 R C -2.075 174.177 176.300 -0.081 0.000 1.046 5 R CA -0.761 55.270 56.100 -0.115 0.000 0.906 5 R CB 1.766 31.908 30.300 -0.263 0.000 1.215 5 R HN 0.652 nan 8.270 nan 0.000 0.449 6 D N 3.734 124.093 120.400 -0.068 0.000 2.339 6 D HA 0.114 4.753 4.640 -0.002 0.000 0.241 6 D C 0.508 176.778 176.300 -0.051 0.000 1.183 6 D CA -0.211 53.760 54.000 -0.049 0.000 0.859 6 D CB 1.616 42.399 40.800 -0.028 0.000 1.067 6 D HN 0.350 nan 8.370 nan 0.000 0.484 7 V N 1.525 121.403 119.914 -0.060 0.000 3.099 7 V HA 0.209 4.328 4.120 -0.002 0.000 0.356 7 V C 1.525 177.596 176.094 -0.038 0.000 1.364 7 V CA -0.262 62.013 62.300 -0.042 0.000 1.229 7 V CB 0.083 31.883 31.823 -0.038 0.000 1.227 7 V HN 0.301 nan 8.190 nan 0.000 0.493 8 S N 1.214 116.900 115.700 -0.024 0.000 2.359 8 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 8 S C 1.911 176.550 174.600 0.064 0.000 1.035 8 S CA 2.276 60.492 58.200 0.026 0.000 1.018 8 S CB -0.205 63.046 63.200 0.084 0.000 0.876 8 S HN 0.748 nan 8.310 nan 0.000 0.448 9 K N 0.783 121.212 120.400 0.048 0.000 2.026 9 K HA 0.011 4.330 4.320 -0.002 0.000 0.208 9 K C 2.108 178.738 176.600 0.049 0.000 1.048 9 K CA 0.892 57.209 56.287 0.051 0.000 0.929 9 K CB -0.349 32.173 32.500 0.036 0.000 0.713 9 K HN 0.249 nan 8.250 nan 0.000 0.439 10 L N 1.337 122.581 121.223 0.035 0.000 2.079 10 L HA -0.205 4.133 4.340 -0.002 0.000 0.210 10 L C 2.088 178.983 176.870 0.041 0.000 1.081 10 L CA 1.464 56.323 54.840 0.031 0.000 0.752 10 L CB -0.254 41.818 42.059 0.021 0.000 0.896 10 L HN 0.280 nan 8.230 nan 0.000 0.433 11 L N -0.788 120.465 121.223 0.050 0.000 2.027 11 L HA -0.197 4.142 4.340 -0.002 0.000 0.206 11 L C 2.690 179.644 176.870 0.140 0.000 1.074 11 L CA 1.383 56.280 54.840 0.095 0.000 0.745 11 L CB -0.594 41.513 42.059 0.080 0.000 0.898 11 L HN 0.294 nan 8.230 nan 0.000 0.433 12 V N -2.278 117.717 119.914 0.135 0.000 2.427 12 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 12 V C 2.174 178.325 176.094 0.096 0.000 1.051 12 V CA 1.878 64.257 62.300 0.132 0.000 1.048 12 V CB -0.438 31.457 31.823 0.120 0.000 0.666 12 V HN 0.537 nan 8.190 nan 0.000 0.456 13 E N 0.642 120.888 120.200 0.076 0.000 2.017 13 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 13 E C 2.439 179.075 176.600 0.060 0.000 0.997 13 E CA 1.804 58.239 56.400 0.058 0.000 0.804 13 E CB -0.083 29.643 29.700 0.043 0.000 0.757 13 E HN 0.634 nan 8.360 nan 0.000 0.448 14 R N -0.015 120.522 120.500 0.061 0.000 2.210 14 R HA 0.098 4.437 4.340 -0.002 0.000 0.203 14 R C 0.562 176.916 176.300 0.089 0.000 1.010 14 R CA 0.190 56.323 56.100 0.055 0.000 1.008 14 R CB 0.458 30.771 30.300 0.021 0.000 0.923 14 R HN 0.029 nan 8.270 nan 0.000 0.469 15 V N 2.178 122.174 119.914 0.138 0.000 2.481 15 V HA 0.063 4.182 4.120 -0.002 0.000 0.286 15 V C -0.080 176.108 176.094 0.157 0.000 1.042 15 V CA -1.157 61.264 62.300 0.202 0.000 0.928 15 V CB 1.625 33.660 31.823 0.353 0.000 0.986 15 V HN 0.032 nan 8.190 nan 0.000 0.462 16 D N 6.389 126.870 120.400 0.134 0.000 2.533 16 D HA 0.033 4.672 4.640 -0.002 0.000 0.236 16 D C -1.036 175.313 176.300 0.081 0.000 1.137 16 D CA -0.964 53.089 54.000 0.088 0.000 0.867 16 D CB 1.271 42.110 40.800 0.065 0.000 1.170 16 D HN 0.297 nan 8.370 nan 0.000 0.474 17 P HA -0.195 nan 4.420 nan 0.000 0.217 17 P C 1.121 178.434 177.300 0.023 0.000 1.150 17 P CA 1.267 64.400 63.100 0.054 0.000 0.832 17 P CB 0.168 31.892 31.700 0.041 0.000 0.787 18 K N 0.446 120.850 120.400 0.007 0.000 2.103 18 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 18 K C 2.175 178.742 176.600 -0.056 0.000 1.048 18 K CA 1.408 57.684 56.287 -0.018 0.000 0.930 18 K CB -0.860 31.632 32.500 -0.013 0.000 0.716 18 K HN 0.073 nan 8.250 nan 0.000 0.444 19 I N 0.321 120.847 120.570 -0.073 0.000 2.406 19 I HA -0.176 3.993 4.170 -0.002 0.000 0.249 19 I C 2.200 178.169 176.117 -0.247 0.000 1.122 19 I CA 0.515 61.692 61.300 -0.205 0.000 1.431 19 I CB -0.101 37.795 38.000 -0.173 0.000 1.087 19 I HN 0.249 nan 8.210 nan 0.000 0.424 20 L N 0.734 121.967 121.223 0.017 0.000 2.042 20 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 20 L C 2.200 179.149 176.870 0.132 0.000 1.076 20 L CA 1.703 56.678 54.840 0.224 0.000 0.749 20 L CB -0.588 41.616 42.059 0.242 0.000 0.893 20 L HN 0.360 nan 8.230 nan 0.000 0.432 21 N N -0.180 118.526 118.700 0.010 0.000 2.223 21 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 21 N C 1.636 177.098 175.510 -0.080 0.000 1.016 21 N CA 0.861 53.883 53.050 -0.047 0.000 0.863 21 N CB -0.246 38.210 38.487 -0.050 0.000 0.983 21 N HN 0.187 nan 8.380 nan 0.000 0.429 22 L N 0.134 121.289 121.223 -0.113 0.000 2.005 22 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 22 L C 1.716 178.538 176.870 -0.080 0.000 1.072 22 L CA 1.485 56.233 54.840 -0.153 0.000 0.744 22 L CB -0.994 40.915 42.059 -0.250 0.000 0.895 22 L HN -0.066 nan 8.230 nan 0.000 0.433 23 F N 0.452 120.414 119.950 0.019 0.000 2.115 23 F HA -0.258 4.268 4.527 -0.002 0.000 0.300 23 F C 2.689 178.548 175.800 0.098 0.000 1.092 23 F CA 1.664 59.716 58.000 0.086 0.000 1.245 23 F CB -0.954 38.160 39.000 0.190 0.000 0.995 23 F HN 0.125 nan 8.300 nan 0.000 0.481 24 R N -0.081 120.522 120.500 0.172 0.000 2.070 24 R HA -0.161 4.178 4.340 -0.002 0.000 0.233 24 R C 2.336 178.520 176.300 -0.193 0.000 1.137 24 R CA 1.403 57.423 56.100 -0.133 0.000 0.945 24 R CB -0.856 29.243 30.300 -0.335 0.000 0.845 24 R HN 0.291 nan 8.270 nan 0.000 0.430 25 L N 0.857 121.916 121.223 -0.272 0.000 2.043 25 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 25 L C 2.495 178.828 176.870 -0.894 0.000 1.075 25 L CA 1.548 56.035 54.840 -0.588 0.000 0.752 25 L CB -0.597 41.120 42.059 -0.570 0.000 0.891 25 L HN 0.283 nan 8.230 nan 0.000 0.432 26 L N -0.651 120.314 121.223 -0.431 0.000 2.046 26 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 26 L C 2.688 179.612 176.870 0.089 0.000 1.077 26 L CA 1.384 56.174 54.840 -0.084 0.000 0.747 26 L CB -1.121 41.071 42.059 0.221 0.000 0.896 26 L HN 0.309 nan 8.230 nan 0.000 0.432 27 G N -0.373 108.450 108.800 0.038 0.000 2.446 27 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 27 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 27 G C 1.738 176.658 174.900 0.034 0.000 1.168 27 G CA 0.450 45.590 45.100 0.067 0.000 0.771 27 G HN 0.091 nan 8.290 nan 0.000 0.551 28 K N 0.321 120.672 120.400 -0.081 0.000 2.063 28 K HA -0.022 4.297 4.320 -0.002 0.000 0.208 28 K C 2.321 178.985 176.600 0.106 0.000 1.048 28 K CA 0.975 57.227 56.287 -0.058 0.000 0.928 28 K CB -0.584 31.820 32.500 -0.159 0.000 0.713 28 K HN 0.524 nan 8.250 nan 0.000 0.442 29 F N 0.113 120.096 119.950 0.054 0.000 2.202 29 F HA -0.170 4.356 4.527 -0.002 0.000 0.301 29 F C 2.436 178.298 175.800 0.104 0.000 1.082 29 F CA 0.360 58.412 58.000 0.086 0.000 1.313 29 F CB -0.513 38.455 39.000 -0.054 0.000 1.024 29 F HN 0.205 nan 8.300 nan 0.000 0.495 30 G N 0.381 109.447 108.800 0.443 0.000 2.459 30 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.217 30 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.217 30 G C 1.126 176.117 174.900 0.152 0.000 1.183 30 G CA 1.334 46.661 45.100 0.378 0.000 0.776 30 G HN 0.201 nan 8.290 nan 0.000 0.552 31 D N 0.590 121.045 120.400 0.092 0.000 2.149 31 D HA -0.060 4.579 4.640 -0.002 0.000 0.198 31 D C 2.407 178.710 176.300 0.005 0.000 0.990 31 D CA 0.910 54.931 54.000 0.035 0.000 0.839 31 D CB -0.236 40.577 40.800 0.022 0.000 0.948 31 D HN 0.478 nan 8.370 nan 0.000 0.460 32 E N -0.374 119.827 120.200 0.003 0.000 2.418 32 E HA -0.054 4.295 4.350 -0.002 0.000 0.197 32 E C 1.340 177.803 176.600 -0.230 0.000 1.026 32 E CA 0.385 56.740 56.400 -0.075 0.000 0.862 32 E CB 0.450 30.149 29.700 -0.002 0.000 0.799 32 E HN 0.247 nan 8.360 nan 0.000 0.518 33 V N -2.841 116.940 119.914 -0.221 0.000 3.159 33 V HA 0.232 4.351 4.120 -0.002 0.000 0.333 33 V C -0.063 175.995 176.094 -0.061 0.000 1.424 33 V CA -0.689 61.476 62.300 -0.226 0.000 1.125 33 V CB -0.112 31.506 31.823 -0.342 0.000 1.075 33 V HN 0.124 nan 8.190 nan 0.000 0.482 34 N N 1.025 119.711 118.700 -0.024 0.000 2.740 34 N HA -0.174 4.564 4.740 -0.002 0.000 0.248 34 N C -0.259 175.270 175.510 0.031 0.000 1.062 34 N CA 1.346 54.398 53.050 0.004 0.000 0.704 34 N CB -0.961 37.522 38.487 -0.006 0.000 0.968 34 N HN 0.650 nan 8.380 nan 0.000 0.547 35 M N 0.142 119.779 119.600 0.063 0.000 2.253 35 M HA 0.343 4.822 4.480 -0.002 0.000 0.314 35 M C -2.476 173.834 176.300 0.018 0.000 1.019 35 M CA -1.654 53.683 55.300 0.062 0.000 0.932 35 M CB 2.370 35.032 32.600 0.103 0.000 1.606 35 M HN -0.280 nan 8.290 nan 0.000 0.430 36 P HA 0.140 nan 4.420 nan 0.000 0.271 36 P C -1.057 176.071 177.300 -0.286 0.000 1.226 36 P CA -0.189 62.826 63.100 -0.142 0.000 0.765 36 P CB 0.482 32.165 31.700 -0.029 0.000 0.835 37 V N 5.425 125.073 119.914 -0.444 0.000 2.513 37 V HA 0.482 4.601 4.120 -0.002 0.000 0.299 37 V C -0.562 175.174 176.094 -0.597 0.000 1.035 37 V CA -0.408 61.660 62.300 -0.388 0.000 0.889 37 V CB 0.885 32.606 31.823 -0.170 0.000 0.988 37 V HN 0.409 nan 8.190 nan 0.000 0.440 38 Y N 1.819 122.076 120.300 -0.072 0.000 2.534 38 Y HA 0.635 5.183 4.550 -0.003 0.000 0.345 38 Y C -0.206 175.634 175.900 -0.101 0.000 1.031 38 Y CA -0.984 57.071 58.100 -0.074 0.000 1.022 38 Y CB 2.016 40.455 38.460 -0.036 0.000 1.292 38 Y HN 0.428 nan 8.280 nan 0.000 0.459 39 V N 4.465 124.372 119.914 -0.011 0.000 2.539 39 V HA 0.835 4.954 4.120 -0.002 0.000 0.292 39 V C -0.636 175.469 176.094 0.019 0.000 1.045 39 V CA -0.412 61.827 62.300 -0.102 0.000 0.945 39 V CB 1.248 32.790 31.823 -0.469 0.000 0.993 39 V HN 0.722 nan 8.190 nan 0.000 0.464 40 V N 4.131 124.077 119.914 0.054 0.000 3.141 40 V HA 1.103 5.221 4.120 -0.002 0.000 0.312 40 V C 0.424 176.589 176.094 0.117 0.000 1.157 40 V CA 0.188 62.536 62.300 0.080 0.000 1.041 40 V CB 0.956 32.812 31.823 0.056 0.000 1.071 40 V HN 2.011 nan 8.190 nan 0.000 0.441 41 G N 1.518 110.374 108.800 0.093 0.000 2.514 41 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.265 41 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.265 41 G C 0.929 175.884 174.900 0.092 0.000 1.150 41 G CA 0.524 45.674 45.100 0.083 0.000 0.959 41 G HN 2.134 nan 8.290 nan 0.000 0.556 42 G N -0.508 108.360 108.800 0.114 0.000 2.418 42 G HA2 0.101 4.059 3.960 -0.002 0.000 0.217 42 G HA3 0.101 4.059 3.960 -0.002 0.000 0.217 42 G C 1.748 176.721 174.900 0.121 0.000 1.158 42 G CA 1.611 46.776 45.100 0.109 0.000 0.771 42 G HN 1.077 nan 8.290 nan 0.000 0.545 43 F N 1.248 121.231 119.950 0.055 0.000 2.154 43 F HA -0.157 4.369 4.527 -0.001 0.000 0.301 43 F C 2.537 178.347 175.800 0.018 0.000 1.087 43 F CA 1.696 59.729 58.000 0.055 0.000 1.274 43 F CB -0.068 38.976 39.000 0.072 0.000 1.009 43 F HN 0.022 nan 8.300 nan 0.000 0.485 44 V N 0.816 120.780 119.914 0.083 0.000 2.407 44 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 44 V C 2.548 178.570 176.094 -0.121 0.000 1.041 44 V CA 1.896 64.174 62.300 -0.037 0.000 1.040 44 V CB -0.749 31.115 31.823 0.070 0.000 0.671 44 V HN 0.307 nan 8.190 nan 0.000 0.455 45 R N 0.425 120.874 120.500 -0.084 0.000 2.115 45 R HA -0.246 4.093 4.340 -0.002 0.000 0.239 45 R C 2.059 178.267 176.300 -0.154 0.000 1.133 45 R CA 2.520 58.544 56.100 -0.126 0.000 0.935 45 R CB -0.498 29.727 30.300 -0.124 0.000 0.853 45 R HN 0.500 nan 8.270 nan 0.000 0.433 46 D N 0.640 120.958 120.400 -0.137 0.000 2.123 46 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 46 D C 1.915 178.092 176.300 -0.206 0.000 0.992 46 D CA 1.013 54.937 54.000 -0.128 0.000 0.833 46 D CB -0.394 40.356 40.800 -0.084 0.000 0.954 46 D HN 0.192 nan 8.370 nan 0.000 0.455 47 L N 0.746 121.753 121.223 -0.360 0.000 1.990 47 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 47 L C 2.205 178.972 176.870 -0.172 0.000 1.072 47 L CA 1.582 56.226 54.840 -0.327 0.000 0.755 47 L CB -0.581 41.215 42.059 -0.438 0.000 0.889 47 L HN 0.022 nan 8.230 nan 0.000 0.432 48 L N -1.307 119.824 121.223 -0.152 0.000 2.141 48 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 48 L C 2.343 179.136 176.870 -0.128 0.000 1.094 48 L CA 0.864 55.632 54.840 -0.119 0.000 0.763 48 L CB -0.425 41.560 42.059 -0.123 0.000 0.908 48 L HN 0.299 nan 8.230 nan 0.000 0.437 49 L N -0.141 121.007 121.223 -0.125 0.000 2.552 49 L HA 0.067 4.406 4.340 -0.002 0.000 0.227 49 L C 1.258 178.096 176.870 -0.053 0.000 1.146 49 L CA 0.465 55.251 54.840 -0.089 0.000 0.858 49 L CB -0.595 41.411 42.059 -0.088 0.000 0.969 49 L HN 0.478 nan 8.230 nan 0.000 0.451 50 G N 1.392 110.154 108.800 -0.064 0.000 2.272 50 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.280 50 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.280 50 G C -0.051 174.834 174.900 -0.025 0.000 1.067 50 G CA -0.105 44.970 45.100 -0.042 0.000 0.902 50 G HN 0.315 nan 8.290 nan 0.000 0.500 51 I N 0.316 120.866 120.570 -0.033 0.000 2.355 51 I HA 0.253 4.422 4.170 -0.002 0.000 0.288 51 I C 0.839 176.949 176.117 -0.011 0.000 0.999 51 I CA -0.992 60.307 61.300 -0.002 0.000 1.163 51 I CB 1.412 39.434 38.000 0.036 0.000 1.316 51 I HN -0.062 nan 8.210 nan 0.000 0.454 52 K N 5.259 125.667 120.400 0.013 0.000 2.530 52 K HA -0.042 4.276 4.320 -0.002 0.000 0.280 52 K C -0.402 176.229 176.600 0.051 0.000 1.004 52 K CA 0.731 57.037 56.287 0.032 0.000 1.071 52 K CB 0.267 32.794 32.500 0.045 0.000 0.876 52 K HN 0.568 nan 8.250 nan 0.000 0.487 53 N N 4.752 123.502 118.700 0.083 0.000 2.699 53 N HA 0.086 4.825 4.740 -0.002 0.000 0.271 53 N C -0.014 175.657 175.510 0.269 0.000 1.216 53 N CA -0.251 52.888 53.050 0.148 0.000 0.844 53 N CB 0.635 39.191 38.487 0.115 0.000 1.462 53 N HN 0.329 nan 8.380 nan 0.000 0.555 54 L N 1.318 122.667 121.223 0.210 0.000 2.162 54 L HA 0.101 4.439 4.340 -0.002 0.000 0.205 54 L C 0.655 177.645 176.870 0.200 0.000 1.086 54 L CA 0.649 55.608 54.840 0.198 0.000 0.778 54 L CB -0.451 41.682 42.059 0.125 0.000 0.928 54 L HN 0.596 nan 8.230 nan 0.000 0.446 55 D N 0.879 121.393 120.400 0.190 0.000 2.360 55 D HA 0.238 4.876 4.640 -0.002 0.000 0.242 55 D C 0.055 176.422 176.300 0.112 0.000 1.184 55 D CA -0.252 53.826 54.000 0.130 0.000 0.930 55 D CB 0.729 41.601 40.800 0.121 0.000 1.161 55 D HN 0.235 nan 8.370 nan 0.000 0.447 56 I N -1.899 118.695 120.570 0.040 0.000 2.418 56 I HA 0.480 4.648 4.170 -0.002 0.000 0.287 56 I C -1.474 174.662 176.117 0.033 0.000 1.008 56 I CA -0.745 60.563 61.300 0.014 0.000 1.104 56 I CB 1.853 39.837 38.000 -0.027 0.000 1.264 56 I HN 0.125 nan 8.210 nan 0.000 0.438 57 D N 8.253 128.668 120.400 0.025 0.000 2.462 57 D HA 0.419 5.058 4.640 -0.002 0.000 0.245 57 D C -0.862 175.458 176.300 0.033 0.000 1.122 57 D CA -0.286 53.739 54.000 0.042 0.000 0.864 57 D CB 1.600 42.440 40.800 0.068 0.000 1.098 57 D HN 0.412 nan 8.370 nan 0.000 0.541 58 I N 3.415 124.008 120.570 0.039 0.000 2.377 58 I HA 0.335 4.504 4.170 -0.002 0.000 0.293 58 I C 0.141 176.262 176.117 0.006 0.000 0.987 58 I CA -0.905 60.409 61.300 0.022 0.000 1.185 58 I CB 1.582 39.593 38.000 0.018 0.000 1.341 58 I HN 0.067 nan 8.210 nan 0.000 0.455 59 V N 6.740 126.675 119.914 0.034 0.000 2.417 59 V HA 0.499 4.618 4.120 -0.002 0.000 0.291 59 V C 0.005 176.140 176.094 0.069 0.000 1.024 59 V CA -0.771 61.562 62.300 0.054 0.000 0.861 59 V CB 2.103 33.971 31.823 0.075 0.000 0.985 59 V HN 0.546 nan 8.190 nan 0.000 0.436 60 V N 1.536 121.435 119.914 -0.025 0.000 2.628 60 V HA 0.616 4.735 4.120 -0.002 0.000 0.306 60 V C -0.106 176.021 176.094 0.055 0.000 1.045 60 V CA -0.721 61.540 62.300 -0.065 0.000 0.905 60 V CB 1.904 33.538 31.823 -0.314 0.000 0.997 60 V HN 0.860 nan 8.190 nan 0.000 0.436 61 E N 3.217 123.487 120.200 0.116 0.000 1.892 61 E HA 0.585 4.934 4.350 -0.002 0.000 0.271 61 E C 0.410 177.054 176.600 0.073 0.000 1.146 61 E CA 0.386 56.856 56.400 0.117 0.000 1.096 61 E CB 0.608 30.407 29.700 0.164 0.000 1.155 61 E HN 1.148 nan 8.360 nan 0.000 0.458 62 G N 2.205 111.039 108.800 0.057 0.000 2.336 62 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.286 62 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.286 62 G C -1.327 173.598 174.900 0.043 0.000 1.269 62 G CA -1.128 44.005 45.100 0.055 0.000 0.873 62 G HN 0.369 nan 8.290 nan 0.000 0.494 63 N N 0.589 119.318 118.700 0.050 0.000 2.401 63 N HA 0.487 5.226 4.740 -0.002 0.000 0.255 63 N C 1.423 176.967 175.510 0.057 0.000 1.110 63 N CA 0.702 53.769 53.050 0.028 0.000 0.949 63 N CB 1.408 39.913 38.487 0.031 0.000 1.110 63 N HN 0.813 nan 8.380 nan 0.000 0.490 64 A N 4.829 127.654 122.820 0.008 0.000 1.892 64 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 64 A C 1.948 179.602 177.584 0.116 0.000 1.188 64 A CA 1.167 53.232 52.037 0.046 0.000 0.631 64 A CB -0.660 18.331 19.000 -0.016 0.000 0.822 64 A HN 0.753 nan 8.150 nan 0.000 0.447 65 L N -0.802 120.456 121.223 0.057 0.000 1.994 65 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 65 L C 2.584 179.513 176.870 0.098 0.000 1.071 65 L CA 1.983 56.861 54.840 0.064 0.000 0.745 65 L CB -1.389 40.682 42.059 0.019 0.000 0.892 65 L HN 0.533 nan 8.230 nan 0.000 0.431 66 E N -0.190 120.066 120.200 0.094 0.000 2.108 66 E HA -0.313 4.036 4.350 -0.002 0.000 0.203 66 E C 2.047 178.741 176.600 0.157 0.000 1.022 66 E CA 2.093 58.554 56.400 0.102 0.000 0.823 66 E CB -0.322 29.432 29.700 0.090 0.000 0.744 66 E HN 0.379 nan 8.360 nan 0.000 0.456 67 F N 0.934 120.925 119.950 0.069 0.000 2.113 67 F HA -0.122 4.403 4.527 -0.003 0.000 0.297 67 F C 2.347 178.238 175.800 0.152 0.000 1.103 67 F CA 1.391 59.465 58.000 0.124 0.000 1.248 67 F CB -0.284 38.780 39.000 0.107 0.000 0.999 67 F HN -0.046 nan 8.300 nan 0.000 0.475 68 A N 0.066 123.086 122.820 0.333 0.000 1.908 68 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 68 A C 2.074 179.692 177.584 0.058 0.000 1.181 68 A CA 2.112 54.265 52.037 0.193 0.000 0.627 68 A CB -1.025 18.066 19.000 0.153 0.000 0.818 68 A HN 0.556 nan 8.150 nan 0.000 0.445 69 E N -1.805 118.428 120.200 0.055 0.000 2.058 69 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 69 E C 1.905 178.494 176.600 -0.018 0.000 0.997 69 E CA 1.610 58.019 56.400 0.015 0.000 0.801 69 E CB -0.334 29.386 29.700 0.034 0.000 0.746 69 E HN 0.747 nan 8.360 nan 0.000 0.450 70 Y N 0.921 121.134 120.300 -0.145 0.000 2.128 70 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 70 Y C 2.145 177.865 175.900 -0.301 0.000 1.154 70 Y CA 1.562 59.540 58.100 -0.203 0.000 1.149 70 Y CB -0.598 37.689 38.460 -0.289 0.000 0.976 70 Y HN 0.031 nan 8.280 nan 0.000 0.505 71 A N 0.469 123.051 122.820 -0.396 0.000 1.917 71 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 71 A C 2.356 179.837 177.584 -0.172 0.000 1.182 71 A CA 2.037 53.849 52.037 -0.375 0.000 0.633 71 A CB -0.821 18.151 19.000 -0.046 0.000 0.819 71 A HN 0.477 nan 8.150 nan 0.000 0.448 72 K N 0.277 120.599 120.400 -0.130 0.000 2.103 72 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 72 K C 1.872 178.353 176.600 -0.198 0.000 1.048 72 K CA 1.629 57.855 56.287 -0.102 0.000 0.930 72 K CB -0.161 32.295 32.500 -0.073 0.000 0.716 72 K HN 0.699 nan 8.250 nan 0.000 0.444 73 R N -1.148 119.127 120.500 -0.376 0.000 2.319 73 R HA 0.022 4.360 4.340 -0.002 0.000 0.204 73 R C 0.666 176.379 176.300 -0.978 0.000 0.954 73 R CA 0.577 56.286 56.100 -0.652 0.000 1.066 73 R CB -0.074 29.735 30.300 -0.818 0.000 0.991 73 R HN 0.099 nan 8.270 nan 0.000 0.486 74 F N -0.190 119.573 119.950 -0.311 0.000 2.876 74 F HA 0.349 4.875 4.527 -0.001 0.000 0.344 74 F C 0.292 176.064 175.800 -0.047 0.000 1.029 74 F CA -0.553 57.329 58.000 -0.196 0.000 1.154 74 F CB 0.883 39.713 39.000 -0.283 0.000 1.040 74 F HN -0.163 nan 8.300 nan 0.000 0.576 75 L N 2.850 124.129 121.223 0.092 0.000 2.408 75 L HA 0.422 4.761 4.340 -0.002 0.000 0.257 75 L C -2.669 174.215 176.870 0.022 0.000 1.053 75 L CA -1.826 53.068 54.840 0.090 0.000 0.922 75 L CB 0.844 42.989 42.059 0.144 0.000 1.261 75 L HN -0.312 nan 8.230 nan 0.000 0.458 76 P HA 0.139 nan 4.420 nan 0.000 0.260 76 P C 0.206 177.515 177.300 0.014 0.000 1.207 76 P CA 0.358 63.448 63.100 -0.016 0.000 0.780 76 P CB 0.902 32.590 31.700 -0.020 0.000 0.789 77 G N 2.210 111.022 108.800 0.021 0.000 2.548 77 G HA2 0.464 4.423 3.960 -0.002 0.000 0.301 77 G HA3 0.464 4.423 3.960 -0.002 0.000 0.301 77 G C -1.730 173.212 174.900 0.071 0.000 1.349 77 G CA -0.773 44.364 45.100 0.061 0.000 0.792 77 G HN 0.447 nan 8.290 nan 0.000 0.481 78 K N 0.230 120.710 120.400 0.134 0.000 2.213 78 K HA 0.567 4.886 4.320 -0.002 0.000 0.270 78 K C -1.032 175.691 176.600 0.205 0.000 1.002 78 K CA -0.701 55.665 56.287 0.133 0.000 0.868 78 K CB 1.446 34.003 32.500 0.094 0.000 1.093 78 K HN 0.357 nan 8.250 nan 0.000 0.454 79 L N 6.395 127.687 121.223 0.114 0.000 2.277 79 L HA 0.307 4.646 4.340 -0.002 0.000 0.284 79 L C -1.202 175.708 176.870 0.068 0.000 1.028 79 L CA -0.675 54.219 54.840 0.090 0.000 0.835 79 L CB 1.376 43.456 42.059 0.035 0.000 1.215 79 L HN 0.528 nan 8.230 nan 0.000 0.425 80 V N 6.181 126.149 119.914 0.090 0.000 2.407 80 V HA 0.312 4.431 4.120 -0.002 0.000 0.278 80 V C 0.661 176.615 176.094 -0.233 0.000 1.037 80 V CA -0.833 61.458 62.300 -0.015 0.000 0.900 80 V CB 1.416 33.315 31.823 0.126 0.000 0.983 80 V HN 0.686 nan 8.190 nan 0.000 0.459 81 K N 3.537 123.832 120.400 -0.175 0.000 2.525 81 K HA 0.517 4.836 4.320 -0.002 0.000 0.262 81 K C -0.490 175.929 176.600 -0.302 0.000 1.049 81 K CA -0.526 55.648 56.287 -0.188 0.000 0.961 81 K CB 0.465 32.933 32.500 -0.053 0.000 1.258 81 K HN 0.644 nan 8.250 nan 0.000 0.501 82 H N -0.730 118.368 119.070 0.048 0.000 2.948 82 H HA 0.227 4.782 4.556 -0.002 0.000 0.315 82 H C -1.243 174.110 175.328 0.042 0.000 1.360 82 H CA -0.686 55.394 56.048 0.053 0.000 1.125 82 H CB 1.394 31.189 29.762 0.055 0.000 1.844 82 H HN 0.459 nan 8.280 nan 0.000 0.529 83 D N 1.770 122.299 120.400 0.214 0.000 2.485 83 D HA 0.329 4.968 4.640 -0.002 0.000 0.229 83 D C -0.391 175.974 176.300 0.108 0.000 1.101 83 D CA -0.139 53.937 54.000 0.126 0.000 0.906 83 D CB 1.057 41.914 40.800 0.095 0.000 1.019 83 D HN 0.208 nan 8.370 nan 0.000 0.516 84 K N 1.096 121.565 120.400 0.116 0.000 2.589 84 K HA 0.072 4.391 4.320 -0.002 0.000 0.265 84 K C 0.193 176.872 176.600 0.131 0.000 0.935 84 K CA -0.729 55.627 56.287 0.114 0.000 0.850 84 K CB 0.780 33.332 32.500 0.087 0.000 1.372 84 K HN -0.012 nan 8.250 nan 0.000 0.420 85 F N 3.602 123.577 119.950 0.041 0.000 2.085 85 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 85 F C 0.254 176.082 175.800 0.047 0.000 1.096 85 F CA 1.849 59.871 58.000 0.036 0.000 1.227 85 F CB 0.159 39.170 39.000 0.020 0.000 0.983 85 F HN 0.379 nan 8.300 nan 0.000 0.482 86 M N 1.490 120.803 119.600 -0.479 0.000 2.060 86 M HA 0.215 4.693 4.480 -0.002 0.000 0.231 86 M C -1.089 175.128 176.300 -0.138 0.000 0.936 86 M CA 0.021 55.050 55.300 -0.452 0.000 0.981 86 M CB 1.537 33.688 32.600 -0.749 0.000 2.216 86 M HN -0.140 nan 8.290 nan 0.000 0.399 87 T N 1.674 116.220 114.554 -0.013 0.000 2.916 87 T HA 0.871 5.220 4.350 -0.002 0.000 0.298 87 T C -1.077 173.717 174.700 0.156 0.000 1.031 87 T CA -0.519 61.645 62.100 0.106 0.000 0.993 87 T CB 2.248 71.211 68.868 0.158 0.000 1.045 87 T HN 0.655 nan 8.240 nan 0.000 0.454 88 A N 1.927 124.835 122.820 0.146 0.000 2.566 88 A HA 0.917 5.236 4.320 -0.002 0.000 0.292 88 A C -1.025 176.582 177.584 0.038 0.000 1.112 88 A CA -0.785 51.254 52.037 0.003 0.000 0.707 88 A CB 1.799 20.802 19.000 0.006 0.000 1.302 88 A HN 0.654 nan 8.150 nan 0.000 0.409 89 S N 0.062 115.703 115.700 -0.099 0.000 2.571 89 S HA 0.568 5.037 4.470 -0.002 0.000 0.284 89 S C -1.473 172.989 174.600 -0.230 0.000 1.128 89 S CA -0.385 57.721 58.200 -0.156 0.000 0.970 89 S CB 1.397 64.497 63.200 -0.166 0.000 1.039 89 S HN 0.807 nan 8.310 nan 0.000 0.485 90 L N 3.692 124.782 121.223 -0.222 0.000 2.287 90 L HA 0.618 4.956 4.340 -0.002 0.000 0.287 90 L C -1.620 175.116 176.870 -0.223 0.000 1.022 90 L CA -0.554 54.221 54.840 -0.108 0.000 0.814 90 L CB -0.072 41.990 42.059 0.005 0.000 1.217 90 L HN 0.576 nan 8.230 nan 0.000 0.420 91 F N 5.990 125.962 119.950 0.037 0.000 2.350 91 F HA 0.390 4.918 4.527 0.002 0.000 0.365 91 F C 0.132 175.947 175.800 0.025 0.000 1.122 91 F CA -0.490 57.530 58.000 0.034 0.000 1.139 91 F CB 0.462 39.480 39.000 0.030 0.000 1.220 91 F HN 0.223 nan 8.300 nan 0.000 0.499 92 L N 4.737 126.045 121.223 0.142 0.000 2.380 92 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 92 L C 1.498 178.424 176.870 0.095 0.000 1.138 92 L CA -0.798 54.098 54.840 0.094 0.000 0.832 92 L CB 0.759 42.850 42.059 0.053 0.000 1.124 92 L HN 0.521 nan 8.230 nan 0.000 0.454 93 K N 2.865 123.306 120.400 0.068 0.000 2.160 93 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 93 K C 1.890 178.517 176.600 0.044 0.000 1.047 93 K CA 1.337 57.655 56.287 0.051 0.000 0.930 93 K CB -0.554 31.965 32.500 0.031 0.000 0.720 93 K HN 0.951 nan 8.250 nan 0.000 0.450 94 G N -0.006 108.817 108.800 0.039 0.000 2.501 94 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.220 94 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.220 94 G C 1.104 176.026 174.900 0.037 0.000 1.114 94 G CA 1.533 46.652 45.100 0.030 0.000 0.757 94 G HN 0.500 nan 8.290 nan 0.000 0.559 95 G N -0.926 107.907 108.800 0.054 0.000 3.031 95 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.198 95 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.198 95 G C 0.334 175.285 174.900 0.084 0.000 1.242 95 G CA -0.052 45.088 45.100 0.066 0.000 0.878 95 G HN 0.412 nan 8.290 nan 0.000 0.493 96 L N 1.900 123.156 121.223 0.056 0.000 2.453 96 L HA 0.708 5.047 4.340 -0.002 0.000 0.261 96 L C 0.797 177.687 176.870 0.032 0.000 1.179 96 L CA -0.568 54.297 54.840 0.042 0.000 0.813 96 L CB 0.970 43.031 42.059 0.004 0.000 1.110 96 L HN 0.650 nan 8.230 nan 0.000 0.466 97 R N 2.647 123.141 120.500 -0.009 0.000 2.532 97 R HA 0.568 4.906 4.340 -0.002 0.000 0.297 97 R C -1.630 174.580 176.300 -0.150 0.000 0.984 97 R CA -0.514 55.507 56.100 -0.133 0.000 0.884 97 R CB 0.901 31.061 30.300 -0.234 0.000 1.182 97 R HN 0.439 nan 8.270 nan 0.000 0.442 98 I N 3.474 123.947 120.570 -0.162 0.000 2.304 98 I HA 0.224 4.392 4.170 -0.002 0.000 0.291 98 I C -0.306 175.760 176.117 -0.084 0.000 1.018 98 I CA -0.638 60.619 61.300 -0.071 0.000 1.260 98 I CB 1.217 39.223 38.000 0.010 0.000 1.390 98 I HN 0.565 nan 8.210 nan 0.000 0.475 99 D N 7.895 128.276 120.400 -0.032 0.000 2.255 99 D HA 0.534 5.173 4.640 -0.002 0.000 0.249 99 D C -0.184 176.143 176.300 0.046 0.000 1.078 99 D CA 0.154 54.160 54.000 0.010 0.000 0.896 99 D CB 2.034 42.851 40.800 0.029 0.000 1.194 99 D HN 0.317 nan 8.370 nan 0.000 0.429 100 I N 0.756 121.365 120.570 0.064 0.000 2.548 100 I HA 0.536 4.705 4.170 -0.002 0.000 0.287 100 I C -0.625 175.520 176.117 0.047 0.000 1.103 100 I CA -0.877 60.457 61.300 0.056 0.000 1.049 100 I CB 1.911 39.977 38.000 0.110 0.000 1.232 100 I HN 0.247 nan 8.210 nan 0.000 0.429 101 A N 3.607 126.439 122.820 0.020 0.000 2.435 101 A HA 0.816 5.135 4.320 -0.002 0.000 0.304 101 A C -0.351 177.235 177.584 0.004 0.000 1.064 101 A CA -0.582 51.467 52.037 0.021 0.000 0.727 101 A CB 1.677 20.705 19.000 0.047 0.000 1.284 101 A HN 0.589 nan 8.150 nan 0.000 0.415 102 T N 2.169 116.721 114.554 -0.003 0.000 2.884 102 T HA 0.471 4.820 4.350 -0.002 0.000 0.298 102 T C 0.753 175.507 174.700 0.089 0.000 0.998 102 T CA 0.594 62.708 62.100 0.023 0.000 1.124 102 T CB 0.805 69.662 68.868 -0.018 0.000 0.931 102 T HN 1.227 nan 8.240 nan 0.000 0.531 103 A N 4.641 127.512 122.820 0.086 0.000 2.546 103 A HA 0.388 4.707 4.320 -0.002 0.000 0.243 103 A C 0.738 178.393 177.584 0.117 0.000 1.063 103 A CA -0.097 51.989 52.037 0.083 0.000 0.757 103 A CB -0.016 19.019 19.000 0.058 0.000 0.991 103 A HN 0.893 nan 8.150 nan 0.000 0.503 104 R N 2.883 123.442 120.500 0.100 0.000 2.771 104 R HA 0.725 5.063 4.340 -0.002 0.000 0.274 104 R C -0.859 175.458 176.300 0.028 0.000 0.987 104 R CA -0.886 55.267 56.100 0.088 0.000 0.908 104 R CB 0.988 31.370 30.300 0.136 0.000 1.213 104 R HN 0.618 nan 8.270 nan 0.000 0.468 105 L N -1.228 119.987 121.223 -0.015 0.000 2.358 105 L HA 0.654 4.993 4.340 -0.002 0.000 0.268 105 L C -0.699 176.131 176.870 -0.065 0.000 1.032 105 L CA -0.706 54.116 54.840 -0.030 0.000 0.805 105 L CB 0.974 43.011 42.059 -0.037 0.000 1.253 105 L HN 0.802 nan 8.230 nan 0.000 0.452 106 E N 0.712 120.871 120.200 -0.069 0.000 2.224 106 E HA 0.430 4.779 4.350 -0.002 0.000 0.265 106 E C -1.936 174.578 176.600 -0.142 0.000 0.878 106 E CA -0.425 55.880 56.400 -0.159 0.000 0.759 106 E CB 2.619 32.208 29.700 -0.185 0.000 1.164 106 E HN 0.578 nan 8.360 nan 0.000 0.414 107 Y N 2.504 122.613 120.300 -0.318 0.000 2.364 107 Y HA 0.383 4.932 4.550 -0.003 0.000 0.340 107 Y C -1.617 174.075 175.900 -0.346 0.000 0.975 107 Y CA -0.869 57.091 58.100 -0.234 0.000 1.089 107 Y CB 0.891 39.252 38.460 -0.165 0.000 1.192 107 Y HN 0.478 nan 8.280 nan 0.000 0.454 108 Y N 5.361 125.215 120.300 -0.743 0.000 2.385 108 Y HA 0.225 4.774 4.550 -0.002 0.000 0.341 108 Y C 0.750 176.313 175.900 -0.563 0.000 0.965 108 Y CA -0.480 57.328 58.100 -0.487 0.000 1.180 108 Y CB 1.242 39.498 38.460 -0.340 0.000 1.139 108 Y HN 0.695 nan 8.280 nan 0.000 0.502 109 E N 0.072 120.204 120.200 -0.114 0.000 2.112 109 E HA 0.021 4.370 4.350 -0.002 0.000 0.190 109 E C 0.082 176.692 176.600 0.018 0.000 0.979 109 E CA 0.588 57.001 56.400 0.022 0.000 0.814 109 E CB 0.144 29.912 29.700 0.113 0.000 0.762 109 E HN 0.321 nan 8.360 nan 0.000 0.460 110 S N -0.500 115.228 115.700 0.047 0.000 2.697 110 S HA 0.467 4.936 4.470 -0.002 0.000 0.289 110 S C -2.626 172.025 174.600 0.085 0.000 1.149 110 S CA -1.352 56.882 58.200 0.057 0.000 0.850 110 S CB 1.471 64.704 63.200 0.056 0.000 1.151 110 S HN -0.162 nan 8.310 nan 0.000 0.491 111 P HA 0.461 nan 4.420 nan 0.000 0.220 111 P C -0.661 176.686 177.300 0.078 0.000 1.806 111 P CA 0.255 63.374 63.100 0.032 0.000 0.976 111 P CB -0.043 31.704 31.700 0.079 0.000 1.952 112 A N 0.459 123.359 122.820 0.133 0.000 3.102 112 A HA 0.606 4.925 4.320 -0.002 0.000 0.183 112 A C -0.577 177.109 177.584 0.171 0.000 0.985 112 A CA -0.160 51.948 52.037 0.118 0.000 1.237 112 A CB 0.294 19.340 19.000 0.075 0.000 1.856 112 A HN -0.010 nan 8.150 nan 0.000 0.670 113 K N 1.754 122.209 120.400 0.092 0.000 2.234 113 K HA 0.482 4.801 4.320 -0.002 0.000 0.277 113 K C -0.412 176.140 176.600 -0.081 0.000 1.038 113 K CA -0.375 55.934 56.287 0.036 0.000 0.888 113 K CB 0.619 33.128 32.500 0.015 0.000 1.091 113 K HN 0.503 nan 8.250 nan 0.000 0.467 114 L N 2.938 123.994 121.223 -0.279 0.000 2.439 114 L HA 0.505 4.843 4.340 -0.002 0.000 0.269 114 L C -2.128 174.572 176.870 -0.284 0.000 1.179 114 L CA -2.052 52.448 54.840 -0.566 0.000 0.828 114 L CB -0.602 40.766 42.059 -1.153 0.000 1.106 114 L HN 0.424 nan 8.230 nan 0.000 0.467 115 P HA 0.231 nan 4.420 nan 0.000 0.276 115 P C -0.775 176.419 177.300 -0.176 0.000 1.230 115 P CA 0.087 63.103 63.100 -0.140 0.000 0.776 115 P CB 0.720 32.384 31.700 -0.060 0.000 0.888 116 D N 2.039 122.314 120.400 -0.209 0.000 2.362 116 D HA 0.419 5.058 4.640 -0.002 0.000 0.247 116 D C -1.220 174.829 176.300 -0.419 0.000 1.050 116 D CA -0.368 53.470 54.000 -0.270 0.000 0.839 116 D CB 1.718 42.366 40.800 -0.253 0.000 1.283 116 D HN 0.086 nan 8.370 nan 0.000 0.477 117 V N 0.923 120.607 119.914 -0.383 0.000 2.925 117 V HA 0.431 4.550 4.120 -0.002 0.000 0.311 117 V C 1.100 177.018 176.094 -0.293 0.000 1.104 117 V CA -0.825 61.206 62.300 -0.449 0.000 0.954 117 V CB 1.631 33.307 31.823 -0.244 0.000 1.022 117 V HN 0.658 nan 8.190 nan 0.000 0.427 118 E N 1.680 121.784 120.200 -0.161 0.000 2.418 118 E HA -0.049 4.300 4.350 -0.002 0.000 0.197 118 E C 0.558 177.231 176.600 0.122 0.000 1.026 118 E CA 0.544 57.120 56.400 0.293 0.000 0.862 118 E CB -0.032 30.046 29.700 0.630 0.000 0.799 118 E HN 0.623 nan 8.360 nan 0.000 0.518 119 M N 2.050 121.665 119.600 0.025 0.000 3.442 119 M HA 0.184 4.662 4.480 -0.002 0.000 0.232 119 M C -0.864 175.439 176.300 0.006 0.000 1.508 119 M CA 0.179 55.489 55.300 0.016 0.000 1.647 119 M CB 0.508 33.094 32.600 -0.023 0.000 1.126 119 M HN -0.035 nan 8.290 nan 0.000 0.557 120 S N -0.394 115.327 115.700 0.034 0.000 2.541 120 S HA 0.724 5.193 4.470 -0.002 0.000 0.271 120 S C -0.057 174.567 174.600 0.040 0.000 1.133 120 S CA -0.838 57.377 58.200 0.025 0.000 0.876 120 S CB 1.126 64.341 63.200 0.025 0.000 1.105 120 S HN 0.613 nan 8.310 nan 0.000 0.470 121 T N 1.330 115.899 114.554 0.025 0.000 2.788 121 T HA 0.393 4.742 4.350 -0.002 0.000 0.280 121 T C 1.425 176.128 174.700 0.005 0.000 0.984 121 T CA -0.489 61.629 62.100 0.031 0.000 0.972 121 T CB 0.291 69.169 68.868 0.018 0.000 1.039 121 T HN 0.477 nan 8.240 nan 0.000 0.530 122 I N 0.289 120.845 120.570 -0.024 0.000 2.493 122 I HA 0.008 4.177 4.170 -0.002 0.000 0.254 122 I C 2.396 178.486 176.117 -0.045 0.000 1.160 122 I CA 1.420 62.642 61.300 -0.130 0.000 1.445 122 I CB -0.683 37.031 38.000 -0.477 0.000 1.086 122 I HN 0.840 nan 8.210 nan 0.000 0.433 123 K N 0.543 120.894 120.400 -0.081 0.000 1.991 123 K HA -0.278 4.041 4.320 -0.002 0.000 0.212 123 K C 2.234 178.824 176.600 -0.017 0.000 1.049 123 K CA 1.966 58.086 56.287 -0.278 0.000 0.932 123 K CB -0.167 31.998 32.500 -0.558 0.000 0.717 123 K HN 0.104 nan 8.250 nan 0.000 0.441 124 K N 0.643 121.054 120.400 0.018 0.000 2.097 124 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 124 K C 1.649 178.302 176.600 0.088 0.000 1.049 124 K CA 1.913 58.247 56.287 0.078 0.000 0.933 124 K CB -0.217 32.293 32.500 0.016 0.000 0.717 124 K HN 0.310 nan 8.250 nan 0.000 0.442 125 D N -0.815 119.619 120.400 0.056 0.000 2.264 125 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 125 D C 1.285 177.630 176.300 0.074 0.000 0.966 125 D CA 0.703 54.734 54.000 0.052 0.000 0.864 125 D CB 0.214 41.032 40.800 0.029 0.000 0.933 125 D HN -0.009 nan 8.370 nan 0.000 0.499 126 L N -0.428 120.871 121.223 0.127 0.000 2.202 126 L HA 0.044 4.383 4.340 -0.002 0.000 0.205 126 L C 1.600 178.537 176.870 0.113 0.000 1.083 126 L CA 0.924 55.873 54.840 0.182 0.000 0.790 126 L CB -1.142 41.141 42.059 0.372 0.000 0.942 126 L HN 0.143 nan 8.230 nan 0.000 0.452 127 Y N 1.412 121.742 120.300 0.050 0.000 2.483 127 Y HA -0.201 4.348 4.550 -0.002 0.000 0.291 127 Y C 2.441 178.225 175.900 -0.193 0.000 1.143 127 Y CA 1.206 59.193 58.100 -0.189 0.000 1.289 127 Y CB -0.218 38.237 38.460 -0.007 0.000 0.983 127 Y HN 0.302 nan 8.280 nan 0.000 0.556 128 R N -0.441 120.115 120.500 0.093 0.000 2.334 128 R HA 0.171 4.510 4.340 -0.002 0.000 0.216 128 R C 0.406 176.706 176.300 -0.001 0.000 0.905 128 R CA -0.113 56.021 56.100 0.056 0.000 1.064 128 R CB 0.091 30.421 30.300 0.049 0.000 1.046 128 R HN 0.064 nan 8.270 nan 0.000 0.508 129 R N 1.400 121.864 120.500 -0.061 0.000 2.546 129 R HA 0.056 4.394 4.340 -0.002 0.000 0.266 129 R C 0.487 176.629 176.300 -0.262 0.000 1.086 129 R CA -0.041 55.989 56.100 -0.117 0.000 1.160 129 R CB 0.545 30.799 30.300 -0.078 0.000 1.138 129 R HN 0.169 nan 8.270 nan 0.000 0.567 130 D N 0.452 120.627 120.400 -0.375 0.000 2.085 130 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 130 D C 0.027 175.694 176.300 -1.055 0.000 0.981 130 D CA 1.462 54.968 54.000 -0.823 0.000 0.834 130 D CB -0.072 40.115 40.800 -1.022 0.000 0.992 130 D HN 0.208 nan 8.370 nan 0.000 0.457 131 F N -0.705 119.172 119.950 -0.122 0.000 2.588 131 F HA 0.339 4.865 4.527 -0.002 0.000 0.314 131 F C 1.721 177.448 175.800 -0.122 0.000 1.069 131 F CA -0.866 57.060 58.000 -0.123 0.000 0.931 131 F CB 1.452 40.411 39.000 -0.068 0.000 1.260 131 F HN -0.151 nan 8.300 nan 0.000 0.465 132 T N -1.504 113.109 114.554 0.098 0.000 2.759 132 T HA -0.220 4.128 4.350 -0.002 0.000 0.269 132 T C 1.640 176.373 174.700 0.055 0.000 1.042 132 T CA 2.088 64.225 62.100 0.060 0.000 1.140 132 T CB -0.818 68.095 68.868 0.075 0.000 0.864 132 T HN 0.632 nan 8.240 nan 0.000 0.455 133 I N -0.415 120.176 120.570 0.036 0.000 2.830 133 I HA 0.110 4.279 4.170 -0.002 0.000 0.263 133 I C 1.499 177.581 176.117 -0.057 0.000 1.230 133 I CA 0.951 62.233 61.300 -0.031 0.000 1.480 133 I CB -0.520 37.433 38.000 -0.079 0.000 1.095 133 I HN 0.016 nan 8.210 nan 0.000 0.455 134 N N 1.635 120.312 118.700 -0.039 0.000 2.280 134 N HA 0.236 4.975 4.740 -0.002 0.000 0.192 134 N C 0.895 176.401 175.510 -0.007 0.000 1.109 134 N CA 0.766 53.783 53.050 -0.055 0.000 0.855 134 N CB 0.821 39.249 38.487 -0.099 0.000 0.974 134 N HN 0.513 nan 8.380 nan 0.000 0.482 135 A N 0.227 123.064 122.820 0.028 0.000 2.827 135 A HA 0.447 4.765 4.320 -0.002 0.000 0.300 135 A C 0.233 177.915 177.584 0.163 0.000 1.237 135 A CA -0.263 51.826 52.037 0.086 0.000 0.964 135 A CB -0.014 19.014 19.000 0.047 0.000 1.143 135 A HN 0.039 nan 8.150 nan 0.000 0.554 136 M N 0.035 119.683 119.600 0.079 0.000 2.602 136 M HA 0.705 5.184 4.480 -0.002 0.000 0.312 136 M C -0.307 176.008 176.300 0.025 0.000 1.181 136 M CA -0.357 54.965 55.300 0.036 0.000 0.910 136 M CB 2.354 34.959 32.600 0.009 0.000 1.723 136 M HN 0.307 nan 8.290 nan 0.000 0.459 137 A N 2.408 125.222 122.820 -0.011 0.000 2.515 137 A HA 0.953 5.272 4.320 -0.002 0.000 0.296 137 A C -1.415 176.184 177.584 0.025 0.000 1.094 137 A CA -0.666 51.380 52.037 0.016 0.000 0.718 137 A CB 1.501 20.480 19.000 -0.036 0.000 1.307 137 A HN 0.824 nan 8.150 nan 0.000 0.408 138 I N 0.896 121.498 120.570 0.054 0.000 2.499 138 I HA 0.339 4.508 4.170 -0.002 0.000 0.288 138 I C -0.148 175.979 176.117 0.017 0.000 1.048 138 I CA -0.490 60.803 61.300 -0.012 0.000 1.062 138 I CB 2.208 40.134 38.000 -0.123 0.000 1.238 138 I HN 0.721 nan 8.210 nan 0.000 0.426 139 K N 5.808 126.212 120.400 0.007 0.000 2.276 139 K HA 0.409 4.728 4.320 -0.002 0.000 0.283 139 K C 0.308 176.792 176.600 -0.192 0.000 1.044 139 K CA -0.326 55.892 56.287 -0.115 0.000 0.944 139 K CB 0.897 33.343 32.500 -0.090 0.000 1.012 139 K HN 0.670 nan 8.250 nan 0.000 0.472 140 L N 2.603 123.716 121.223 -0.183 0.000 2.554 140 L HA 0.091 4.430 4.340 -0.002 0.000 0.225 140 L C 0.373 177.325 176.870 0.137 0.000 1.104 140 L CA -0.248 54.611 54.840 0.033 0.000 0.866 140 L CB -0.185 41.912 42.059 0.063 0.000 1.047 140 L HN 0.621 nan 8.230 nan 0.000 0.468 141 N N 1.649 120.340 118.700 -0.016 0.000 2.454 141 N HA 0.022 4.761 4.740 -0.002 0.000 0.254 141 N C -1.727 173.822 175.510 0.064 0.000 1.228 141 N CA -0.884 52.169 53.050 0.005 0.000 0.900 141 N CB 1.006 39.459 38.487 -0.058 0.000 1.089 141 N HN -0.174 nan 8.380 nan 0.000 0.449 142 P HA -0.233 nan 4.420 nan 0.000 0.214 142 P C 1.395 178.722 177.300 0.045 0.000 1.169 142 P CA 1.780 64.891 63.100 0.019 0.000 0.908 142 P CB 0.217 31.901 31.700 -0.027 0.000 0.791 143 K N -0.687 119.724 120.400 0.019 0.000 2.103 143 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 143 K C 0.747 177.363 176.600 0.026 0.000 1.048 143 K CA 1.786 58.081 56.287 0.013 0.000 0.930 143 K CB -0.335 32.160 32.500 -0.009 0.000 0.716 143 K HN 0.031 nan 8.250 nan 0.000 0.444 144 D N -0.275 120.141 120.400 0.028 0.000 2.395 144 D HA 0.008 4.647 4.640 -0.002 0.000 0.213 144 D C -0.361 175.962 176.300 0.038 0.000 1.110 144 D CA -0.243 53.761 54.000 0.007 0.000 0.835 144 D CB -0.150 40.627 40.800 -0.039 0.000 0.965 144 D HN 0.132 nan 8.370 nan 0.000 0.505 145 F N 1.678 121.598 119.950 -0.051 0.000 2.604 145 F HA 0.180 4.705 4.527 -0.003 0.000 0.393 145 F C 1.610 177.394 175.800 -0.026 0.000 1.043 145 F CA 1.396 59.372 58.000 -0.041 0.000 1.227 145 F CB 0.462 39.445 39.000 -0.028 0.000 1.016 145 F HN 0.251 nan 8.300 nan 0.000 0.556 146 G N 4.742 113.108 108.800 -0.724 0.000 2.143 146 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.249 146 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.249 146 G C -0.442 174.330 174.900 -0.213 0.000 0.981 146 G CA -0.064 44.735 45.100 -0.502 0.000 0.665 146 G HN 0.814 nan 8.290 nan 0.000 0.528 147 L N 1.441 122.573 121.223 -0.152 0.000 2.315 147 L HA 0.583 4.921 4.340 -0.002 0.000 0.283 147 L C 0.684 177.528 176.870 -0.045 0.000 1.089 147 L CA -0.632 54.172 54.840 -0.061 0.000 0.833 147 L CB 0.853 42.901 42.059 -0.019 0.000 1.170 147 L HN 0.225 nan 8.230 nan 0.000 0.442 148 L N 6.663 127.852 121.223 -0.056 0.000 2.360 148 L HA 0.306 4.645 4.340 -0.002 0.000 0.276 148 L C -0.559 176.250 176.870 -0.101 0.000 1.121 148 L CA -0.129 54.663 54.840 -0.079 0.000 0.845 148 L CB 0.620 42.616 42.059 -0.106 0.000 1.143 148 L HN 0.629 nan 8.230 nan 0.000 0.452 149 I N 4.723 125.204 120.570 -0.148 0.000 2.354 149 I HA 0.183 4.352 4.170 -0.002 0.000 0.286 149 I C -0.689 175.092 176.117 -0.560 0.000 1.007 149 I CA -0.145 60.923 61.300 -0.386 0.000 1.167 149 I CB 1.441 39.279 38.000 -0.270 0.000 1.320 149 I HN 0.466 nan 8.210 nan 0.000 0.458 150 D N 5.731 125.675 120.400 -0.759 0.000 2.375 150 D HA 0.280 4.919 4.640 -0.002 0.000 0.259 150 D C 0.196 176.065 176.300 -0.719 0.000 1.235 150 D CA -0.344 53.328 54.000 -0.547 0.000 0.924 150 D CB 0.576 41.199 40.800 -0.294 0.000 1.143 150 D HN 0.231 nan 8.370 nan 0.000 0.529 151 F N 1.340 120.835 119.950 -0.759 0.000 2.456 151 F HA 0.157 4.683 4.527 -0.002 0.000 0.298 151 F C 1.194 176.416 175.800 -0.964 0.000 1.104 151 F CA 0.446 57.784 58.000 -1.104 0.000 1.435 151 F CB -0.042 37.899 39.000 -1.765 0.000 1.078 151 F HN 0.331 nan 8.300 nan 0.000 0.546 152 F N -1.120 118.783 119.950 -0.078 0.000 2.682 152 F HA 0.463 4.989 4.527 -0.002 0.000 0.308 152 F C 1.592 177.349 175.800 -0.072 0.000 1.093 152 F CA 0.026 57.968 58.000 -0.097 0.000 1.244 152 F CB 0.015 38.933 39.000 -0.137 0.000 1.052 152 F HN -0.060 nan 8.300 nan 0.000 0.573 153 G N 0.477 109.294 108.800 0.029 0.000 2.130 153 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 153 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 153 G C 1.344 176.267 174.900 0.037 0.000 0.999 153 G CA 0.091 45.202 45.100 0.019 0.000 0.686 153 G HN 0.640 nan 8.290 nan 0.000 0.515 154 G N -0.202 108.629 108.800 0.052 0.000 2.422 154 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.218 154 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.218 154 G C 1.317 176.234 174.900 0.028 0.000 1.146 154 G CA 1.747 46.871 45.100 0.040 0.000 0.769 154 G HN 0.711 nan 8.290 nan 0.000 0.547 155 Y N 1.218 121.469 120.300 -0.081 0.000 2.114 155 Y HA -0.109 4.440 4.550 -0.002 0.000 0.284 155 Y C 2.961 178.812 175.900 -0.081 0.000 1.143 155 Y CA 2.176 60.225 58.100 -0.086 0.000 1.135 155 Y CB -0.157 38.245 38.460 -0.096 0.000 0.980 155 Y HN 0.068 nan 8.280 nan 0.000 0.499 156 R N 0.618 121.198 120.500 0.134 0.000 2.091 156 R HA -0.189 4.149 4.340 -0.002 0.000 0.238 156 R C 1.425 177.675 176.300 -0.083 0.000 1.136 156 R CA 2.174 58.292 56.100 0.029 0.000 0.959 156 R CB -0.712 29.613 30.300 0.042 0.000 0.856 156 R HN 0.437 nan 8.270 nan 0.000 0.437 157 D N 0.431 120.782 120.400 -0.083 0.000 2.224 157 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 157 D C 2.037 178.191 176.300 -0.243 0.000 0.965 157 D CA 0.542 54.459 54.000 -0.140 0.000 0.852 157 D CB -0.047 40.704 40.800 -0.082 0.000 0.947 157 D HN 0.248 nan 8.370 nan 0.000 0.494 158 L N 0.468 121.572 121.223 -0.199 0.000 1.994 158 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 158 L C 2.245 178.963 176.870 -0.252 0.000 1.071 158 L CA 1.156 55.880 54.840 -0.194 0.000 0.745 158 L CB -0.296 41.642 42.059 -0.202 0.000 0.892 158 L HN -0.100 nan 8.230 nan 0.000 0.431 159 K N -0.138 120.105 120.400 -0.262 0.000 2.442 159 K HA -0.109 4.210 4.320 -0.002 0.000 0.198 159 K C 1.188 177.671 176.600 -0.195 0.000 1.042 159 K CA 0.821 56.980 56.287 -0.214 0.000 0.958 159 K CB 0.115 32.494 32.500 -0.202 0.000 0.766 159 K HN 0.421 nan 8.250 nan 0.000 0.474 160 E N -0.702 119.344 120.200 -0.257 0.000 2.526 160 E HA 0.079 4.428 4.350 -0.002 0.000 0.208 160 E C 0.266 176.613 176.600 -0.420 0.000 0.997 160 E CA 0.059 56.307 56.400 -0.254 0.000 0.961 160 E CB 1.105 30.695 29.700 -0.185 0.000 1.030 160 E HN 0.311 nan 8.360 nan 0.000 0.483 161 G N 2.032 110.371 108.800 -0.767 0.000 2.314 161 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.292 161 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.292 161 G C -0.054 174.010 174.900 -1.393 0.000 1.059 161 G CA 0.263 44.358 45.100 -1.674 0.000 0.982 161 G HN 0.172 nan 8.290 nan 0.000 0.505 162 V N 1.706 121.053 119.914 -0.946 0.000 2.555 162 V HA 0.562 4.681 4.120 -0.002 0.000 0.302 162 V C 0.303 176.316 176.094 -0.136 0.000 1.038 162 V CA -1.148 60.935 62.300 -0.361 0.000 0.887 162 V CB 1.788 33.481 31.823 -0.217 0.000 0.991 162 V HN 0.290 nan 8.190 nan 0.000 0.434 163 I N 5.765 126.316 120.570 -0.030 0.000 2.312 163 I HA 0.535 4.704 4.170 -0.002 0.000 0.290 163 I C 0.115 176.207 176.117 -0.041 0.000 1.008 163 I CA -0.101 61.162 61.300 -0.061 0.000 1.226 163 I CB 1.013 38.918 38.000 -0.157 0.000 1.371 163 I HN 0.581 nan 8.210 nan 0.000 0.468 164 R N 5.656 126.178 120.500 0.036 0.000 2.574 164 R HA 0.599 4.937 4.340 -0.002 0.000 0.288 164 R C -0.919 175.493 176.300 0.187 0.000 1.004 164 R CA -0.531 55.621 56.100 0.087 0.000 0.895 164 R CB 2.493 32.816 30.300 0.038 0.000 1.191 164 R HN 0.453 nan 8.270 nan 0.000 0.444 165 V N 2.732 122.712 119.914 0.110 0.000 3.003 165 V HA 0.244 4.363 4.120 -0.002 0.000 0.305 165 V C 1.256 177.252 176.094 -0.163 0.000 1.078 165 V CA -0.372 61.874 62.300 -0.090 0.000 1.083 165 V CB 0.932 32.504 31.823 -0.418 0.000 1.039 165 V HN 0.809 nan 8.190 nan 0.000 0.481 166 L N 1.890 122.951 121.223 -0.269 0.000 2.418 166 L HA 0.246 4.584 4.340 -0.002 0.000 0.218 166 L C 1.024 177.930 176.870 0.060 0.000 1.125 166 L CA 0.616 55.340 54.840 -0.193 0.000 0.835 166 L CB -0.810 41.006 42.059 -0.404 0.000 0.953 166 L HN 1.030 nan 8.230 nan 0.000 0.454 167 H N -4.357 114.663 119.070 -0.084 0.000 2.967 167 H HA 0.167 4.721 4.556 -0.002 0.000 0.318 167 H C -0.123 175.131 175.328 -0.123 0.000 1.375 167 H CA -0.485 55.529 56.048 -0.057 0.000 1.132 167 H CB 0.972 30.688 29.762 -0.076 0.000 1.848 167 H HN -0.329 nan 8.280 nan 0.000 0.524 168 T N 0.819 115.385 114.554 0.019 0.000 2.929 168 T HA -0.037 4.312 4.350 -0.002 0.000 0.271 168 T C 1.315 175.960 174.700 -0.091 0.000 1.085 168 T CA 1.011 63.085 62.100 -0.044 0.000 1.125 168 T CB -0.122 68.751 68.868 0.008 0.000 0.874 168 T HN 0.216 nan 8.240 nan 0.000 0.494 169 L N 0.764 121.989 121.223 0.002 0.000 2.741 169 L HA 0.393 4.732 4.340 -0.002 0.000 0.237 169 L C 2.088 178.783 176.870 -0.292 0.000 1.178 169 L CA 0.254 55.038 54.840 -0.092 0.000 0.973 169 L CB -0.560 41.487 42.059 -0.019 0.000 1.255 169 L HN 0.122 nan 8.230 nan 0.000 0.498 170 S N -0.546 114.750 115.700 -0.672 0.000 2.382 170 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 170 S C 1.942 176.158 174.600 -0.641 0.000 1.027 170 S CA 1.481 59.161 58.200 -0.867 0.000 0.991 170 S CB -0.078 62.433 63.200 -1.149 0.000 0.823 170 S HN 0.365 nan 8.310 nan 0.000 0.469 171 F N 0.981 120.738 119.950 -0.322 0.000 2.234 171 F HA 0.128 4.654 4.527 -0.002 0.000 0.296 171 F C 2.371 177.945 175.800 -0.376 0.000 1.089 171 F CA 0.377 58.210 58.000 -0.279 0.000 1.343 171 F CB -0.860 38.008 39.000 -0.219 0.000 1.040 171 F HN 0.050 nan 8.300 nan 0.000 0.498 172 V N -0.065 119.647 119.914 -0.338 0.000 2.307 172 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 172 V C 2.000 177.802 176.094 -0.487 0.000 1.045 172 V CA 1.921 63.815 62.300 -0.677 0.000 1.024 172 V CB -0.541 30.892 31.823 -0.650 0.000 0.651 172 V HN 0.158 nan 8.190 nan 0.000 0.449 173 D N 0.127 120.238 120.400 -0.483 0.000 2.137 173 D HA -0.139 4.500 4.640 -0.002 0.000 0.189 173 D C 1.067 177.031 176.300 -0.559 0.000 0.998 173 D CA 1.787 55.341 54.000 -0.743 0.000 0.839 173 D CB -0.133 40.046 40.800 -1.035 0.000 0.962 173 D HN 0.427 nan 8.370 nan 0.000 0.446 174 D N -1.675 118.497 120.400 -0.381 0.000 2.375 174 D HA 0.203 4.842 4.640 -0.002 0.000 0.259 174 D C -2.283 173.984 176.300 -0.055 0.000 1.235 174 D CA -2.027 51.877 54.000 -0.161 0.000 0.924 174 D CB 1.609 42.343 40.800 -0.110 0.000 1.143 174 D HN -0.161 nan 8.370 nan 0.000 0.529 175 P HA -0.018 nan 4.420 nan 0.000 0.234 175 P C 1.298 178.651 177.300 0.089 0.000 1.167 175 P CA 0.550 63.689 63.100 0.064 0.000 0.763 175 P CB 0.405 32.144 31.700 0.064 0.000 0.835 176 T N -0.712 113.885 114.554 0.071 0.000 2.929 176 T HA -0.099 4.250 4.350 -0.002 0.000 0.271 176 T C 1.658 176.436 174.700 0.129 0.000 1.085 176 T CA 1.043 63.191 62.100 0.080 0.000 1.125 176 T CB -0.417 68.487 68.868 0.060 0.000 0.874 176 T HN 0.122 nan 8.240 nan 0.000 0.494 177 R N 0.049 120.650 120.500 0.169 0.000 2.280 177 R HA 0.186 4.525 4.340 -0.002 0.000 0.207 177 R C 2.064 178.673 176.300 0.514 0.000 1.043 177 R CA 0.473 56.754 56.100 0.302 0.000 1.006 177 R CB -0.196 30.162 30.300 0.097 0.000 0.885 177 R HN 0.433 nan 8.270 nan 0.000 0.467 178 I N 0.363 121.114 120.570 0.301 0.000 2.252 178 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 178 I C 1.876 178.036 176.117 0.072 0.000 1.102 178 I CA 1.396 62.718 61.300 0.038 0.000 1.385 178 I CB -0.077 37.838 38.000 -0.143 0.000 1.064 178 I HN 0.159 nan 8.210 nan 0.000 0.414 179 L N -0.145 121.136 121.223 0.098 0.000 2.095 179 L HA -0.098 4.241 4.340 -0.002 0.000 0.204 179 L C 2.679 179.604 176.870 0.092 0.000 1.080 179 L CA 1.032 55.919 54.840 0.078 0.000 0.759 179 L CB -0.513 41.583 42.059 0.062 0.000 0.914 179 L HN 0.102 nan 8.230 nan 0.000 0.439 180 R N 0.181 120.783 120.500 0.169 0.000 2.096 180 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 180 R C 2.450 178.927 176.300 0.296 0.000 1.127 180 R CA 1.313 57.537 56.100 0.207 0.000 0.968 180 R CB -0.521 30.022 30.300 0.405 0.000 0.861 180 R HN 0.354 nan 8.270 nan 0.000 0.440 181 A N 1.269 124.304 122.820 0.359 0.000 1.877 181 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 181 A C 2.155 179.761 177.584 0.037 0.000 1.186 181 A CA 1.335 53.385 52.037 0.023 0.000 0.620 181 A CB -0.497 18.554 19.000 0.085 0.000 0.822 181 A HN 0.171 nan 8.150 nan 0.000 0.443 182 I N -0.686 119.930 120.570 0.076 0.000 2.163 182 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 182 I C 2.657 178.780 176.117 0.009 0.000 1.085 182 I CA 1.902 63.249 61.300 0.077 0.000 1.347 182 I CB -0.296 37.764 38.000 0.100 0.000 1.044 182 I HN 0.424 nan 8.210 nan 0.000 0.408 183 R N 0.991 121.453 120.500 -0.062 0.000 2.083 183 R HA -0.208 4.131 4.340 -0.002 0.000 0.237 183 R C 2.227 178.389 176.300 -0.231 0.000 1.137 183 R CA 2.021 58.001 56.100 -0.199 0.000 0.951 183 R CB -0.459 29.637 30.300 -0.341 0.000 0.851 183 R HN 0.248 nan 8.270 nan 0.000 0.434 184 F N 0.590 120.538 119.950 -0.002 0.000 2.367 184 F HA 0.025 4.550 4.527 -0.003 0.000 0.298 184 F C 2.470 178.301 175.800 0.052 0.000 1.094 184 F CA 0.708 58.717 58.000 0.015 0.000 1.409 184 F CB -0.067 39.045 39.000 0.187 0.000 1.064 184 F HN 0.198 nan 8.300 nan 0.000 0.528 185 E N 0.302 120.616 120.200 0.190 0.000 2.058 185 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 185 E C 2.080 178.741 176.600 0.102 0.000 0.997 185 E CA 1.303 57.810 56.400 0.179 0.000 0.801 185 E CB 0.083 29.863 29.700 0.134 0.000 0.746 185 E HN 0.355 nan 8.360 nan 0.000 0.450 186 Q N -0.151 119.655 119.800 0.009 0.000 2.245 186 Q HA -0.091 4.248 4.340 -0.002 0.000 0.201 186 Q C 2.030 177.952 176.000 -0.131 0.000 0.955 186 Q CA 0.660 56.436 55.803 -0.045 0.000 0.870 186 Q CB -0.349 28.347 28.738 -0.070 0.000 0.945 186 Q HN 0.250 nan 8.270 nan 0.000 0.461 187 R N -0.024 120.332 120.500 -0.240 0.000 2.092 187 R HA -0.039 4.300 4.340 -0.002 0.000 0.231 187 R C 0.039 175.928 176.300 -0.686 0.000 1.119 187 R CA 0.607 56.421 56.100 -0.476 0.000 0.970 187 R CB 0.162 30.091 30.300 -0.617 0.000 0.864 187 R HN 0.067 nan 8.270 nan 0.000 0.440 188 F N -0.218 119.594 119.950 -0.230 0.000 2.452 188 F HA 0.230 4.755 4.527 -0.002 0.000 0.353 188 F C 0.455 176.123 175.800 -0.220 0.000 1.089 188 F CA -1.180 56.577 58.000 -0.406 0.000 1.080 188 F CB 0.236 38.569 39.000 -1.111 0.000 1.399 188 F HN -0.190 nan 8.300 nan 0.000 0.492 189 D N 0.794 121.277 120.400 0.139 0.000 2.767 189 D HA 0.219 4.858 4.640 -0.002 0.000 0.241 189 D C -0.886 175.719 176.300 0.507 0.000 1.187 189 D CA 0.104 54.246 54.000 0.237 0.000 0.999 189 D CB -0.717 40.185 40.800 0.171 0.000 1.042 189 D HN 0.248 nan 8.370 nan 0.000 0.510 190 F N 0.823 120.846 119.950 0.121 0.000 2.450 190 F HA 0.487 5.013 4.527 -0.002 0.000 0.328 190 F C 1.236 177.068 175.800 0.052 0.000 1.068 190 F CA -1.419 56.630 58.000 0.082 0.000 1.007 190 F CB 1.453 40.514 39.000 0.103 0.000 1.251 190 F HN -0.063 nan 8.300 nan 0.000 0.492 191 R N 1.178 121.771 120.500 0.154 0.000 2.711 191 R HA 0.619 4.958 4.340 -0.002 0.000 0.284 191 R C -1.588 174.751 176.300 0.064 0.000 0.968 191 R CA -0.778 55.375 56.100 0.089 0.000 0.924 191 R CB 1.586 31.906 30.300 0.033 0.000 1.162 191 R HN 0.602 nan 8.270 nan 0.000 0.465 192 I N 3.525 124.148 120.570 0.088 0.000 2.363 192 I HA 0.009 4.177 4.170 -0.002 0.000 0.292 192 I C 0.408 176.560 176.117 0.058 0.000 1.075 192 I CA -0.323 61.019 61.300 0.071 0.000 1.333 192 I CB 0.784 38.849 38.000 0.108 0.000 1.415 192 I HN 0.729 nan 8.210 nan 0.000 0.502 193 E N 4.940 125.157 120.200 0.028 0.000 2.418 193 E HA -0.047 4.301 4.350 -0.002 0.000 0.261 193 E C 0.869 177.495 176.600 0.042 0.000 1.070 193 E CA -0.236 56.175 56.400 0.020 0.000 0.931 193 E CB 0.619 30.319 29.700 -0.000 0.000 0.954 193 E HN 0.582 nan 8.360 nan 0.000 0.439 194 E N 1.542 121.763 120.200 0.036 0.000 2.082 194 E HA -0.323 4.026 4.350 -0.002 0.000 0.215 194 E C 1.503 178.131 176.600 0.046 0.000 1.048 194 E CA 2.738 59.163 56.400 0.042 0.000 0.869 194 E CB -0.226 29.492 29.700 0.030 0.000 0.773 194 E HN 0.770 nan 8.360 nan 0.000 0.466 195 T N -0.651 113.927 114.554 0.040 0.000 2.684 195 T HA -0.229 4.119 4.350 -0.002 0.000 0.267 195 T C 2.049 176.789 174.700 0.066 0.000 1.036 195 T CA 2.038 64.164 62.100 0.043 0.000 1.148 195 T CB -0.758 68.131 68.868 0.035 0.000 0.863 195 T HN 0.433 nan 8.240 nan 0.000 0.436 196 T N 1.064 115.668 114.554 0.084 0.000 2.833 196 T HA -0.147 4.202 4.350 -0.002 0.000 0.269 196 T C 1.890 176.688 174.700 0.164 0.000 1.054 196 T CA 1.918 64.118 62.100 0.166 0.000 1.135 196 T CB -0.274 68.699 68.868 0.176 0.000 0.869 196 T HN 0.640 nan 8.240 nan 0.000 0.466 197 E N 0.717 120.958 120.200 0.068 0.000 2.051 197 E HA -0.233 4.115 4.350 -0.002 0.000 0.192 197 E C 2.481 179.045 176.600 -0.060 0.000 0.991 197 E CA 1.300 57.691 56.400 -0.015 0.000 0.799 197 E CB -0.360 29.391 29.700 0.085 0.000 0.748 197 E HN 0.619 nan 8.360 nan 0.000 0.449 198 R N -0.171 120.333 120.500 0.007 0.000 2.091 198 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 198 R C 2.218 178.506 176.300 -0.021 0.000 1.136 198 R CA 1.530 57.629 56.100 -0.001 0.000 0.959 198 R CB -0.322 29.993 30.300 0.024 0.000 0.856 198 R HN 0.245 nan 8.270 nan 0.000 0.437 199 L N 0.996 122.241 121.223 0.036 0.000 2.042 199 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 199 L C 2.320 179.150 176.870 -0.067 0.000 1.076 199 L CA 1.470 56.371 54.840 0.102 0.000 0.749 199 L CB -1.027 41.200 42.059 0.280 0.000 0.893 199 L HN 0.348 nan 8.230 nan 0.000 0.432 200 L N -0.656 120.320 121.223 -0.412 0.000 2.012 200 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 200 L C 2.592 179.101 176.870 -0.601 0.000 1.073 200 L CA 1.590 55.791 54.840 -1.064 0.000 0.748 200 L CB -0.243 41.138 42.059 -1.130 0.000 0.891 200 L HN 0.216 nan 8.230 nan 0.000 0.431 201 K N -0.821 119.352 120.400 -0.379 0.000 2.057 201 K HA -0.205 4.113 4.320 -0.002 0.000 0.207 201 K C 2.089 178.616 176.600 -0.122 0.000 1.049 201 K CA 1.686 57.852 56.287 -0.202 0.000 0.931 201 K CB -0.187 32.271 32.500 -0.070 0.000 0.714 201 K HN 0.522 nan 8.250 nan 0.000 0.440 202 Q N 0.352 120.098 119.800 -0.089 0.000 2.030 202 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 202 Q C 2.284 178.286 176.000 0.004 0.000 0.986 202 Q CA 1.626 57.416 55.803 -0.022 0.000 0.843 202 Q CB -0.287 28.456 28.738 0.008 0.000 0.904 202 Q HN 0.340 nan 8.270 nan 0.000 0.420 203 A N 0.476 123.281 122.820 -0.026 0.000 1.883 203 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 203 A C 2.377 179.962 177.584 0.003 0.000 1.186 203 A CA 1.641 53.724 52.037 0.078 0.000 0.624 203 A CB -0.892 18.061 19.000 -0.079 0.000 0.822 203 A HN 0.223 nan 8.150 nan 0.000 0.444 204 V N 1.039 120.847 119.914 -0.176 0.000 2.261 204 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 204 V C 2.442 178.279 176.094 -0.428 0.000 1.047 204 V CA 2.337 64.459 62.300 -0.297 0.000 1.015 204 V CB -0.899 30.788 31.823 -0.226 0.000 0.642 204 V HN 0.935 nan 8.190 nan 0.000 0.446 205 E N -0.012 120.073 120.200 -0.192 0.000 2.502 205 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 205 E C 1.281 177.832 176.600 -0.082 0.000 1.062 205 E CA 0.627 56.969 56.400 -0.097 0.000 0.867 205 E CB -0.093 29.620 29.700 0.021 0.000 0.888 205 E HN 0.696 nan 8.360 nan 0.000 0.510 206 E N 0.062 120.197 120.200 -0.108 0.000 2.501 206 E HA 0.180 4.528 4.350 -0.002 0.000 0.201 206 E C 0.557 176.946 176.600 -0.351 0.000 1.016 206 E CA 0.165 56.479 56.400 -0.144 0.000 0.920 206 E CB 1.044 30.721 29.700 -0.037 0.000 1.023 206 E HN 0.443 nan 8.360 nan 0.000 0.474 207 G N 0.646 109.248 108.800 -0.330 0.000 2.144 207 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.218 207 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.218 207 G C 0.390 175.091 174.900 -0.332 0.000 0.988 207 G CA -0.041 44.870 45.100 -0.314 0.000 0.659 207 G HN 0.273 nan 8.290 nan 0.000 0.522 208 Y N -0.105 120.114 120.300 -0.137 0.000 2.314 208 Y HA 0.137 4.686 4.550 -0.002 0.000 0.293 208 Y C 2.781 178.632 175.900 -0.081 0.000 1.129 208 Y CA 1.377 59.420 58.100 -0.095 0.000 1.201 208 Y CB -0.256 38.153 38.460 -0.086 0.000 0.999 208 Y HN 0.317 nan 8.280 nan 0.000 0.541 209 L N 0.461 121.692 121.223 0.015 0.000 1.989 209 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 209 L C 2.418 179.288 176.870 0.001 0.000 1.071 209 L CA 1.861 56.702 54.840 0.002 0.000 0.749 209 L CB -1.404 40.638 42.059 -0.028 0.000 0.890 209 L HN 0.331 nan 8.230 nan 0.000 0.431 210 E N -0.312 119.877 120.200 -0.020 0.000 2.160 210 E HA -0.248 4.100 4.350 -0.002 0.000 0.195 210 E C 2.211 178.791 176.600 -0.034 0.000 0.991 210 E CA 1.084 57.467 56.400 -0.029 0.000 0.810 210 E CB -0.527 29.156 29.700 -0.028 0.000 0.742 210 E HN 0.466 nan 8.360 nan 0.000 0.466 211 R N 0.898 121.382 120.500 -0.027 0.000 2.189 211 R HA 0.003 4.342 4.340 -0.002 0.000 0.218 211 R C 1.464 177.779 176.300 0.025 0.000 1.074 211 R CA 1.077 57.175 56.100 -0.004 0.000 0.991 211 R CB -0.126 30.184 30.300 0.016 0.000 0.883 211 R HN 0.196 nan 8.270 nan 0.000 0.457 212 T N -0.437 114.136 114.554 0.033 0.000 2.874 212 T HA 0.128 4.477 4.350 -0.002 0.000 0.281 212 T C 0.450 175.153 174.700 0.004 0.000 0.994 212 T CA -0.670 61.449 62.100 0.032 0.000 1.015 212 T CB 1.350 70.247 68.868 0.048 0.000 1.028 212 T HN 0.193 nan 8.240 nan 0.000 0.523 213 T N 0.808 115.366 114.554 0.007 0.000 2.913 213 T HA 0.430 4.779 4.350 -0.002 0.000 0.297 213 T C 1.755 176.445 174.700 -0.016 0.000 1.029 213 T CA -0.246 61.842 62.100 -0.019 0.000 1.104 213 T CB 0.723 69.588 68.868 -0.007 0.000 0.964 213 T HN 0.807 nan 8.240 nan 0.000 0.532 214 G N 2.457 111.202 108.800 -0.092 0.000 2.553 214 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.218 214 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.218 214 G C -0.879 174.094 174.900 0.122 0.000 1.195 214 G CA 0.749 45.790 45.100 -0.100 0.000 0.779 214 G HN 0.667 nan 8.290 nan 0.000 0.577 215 P HA -0.071 nan 4.420 nan 0.000 0.218 215 P C 1.956 179.288 177.300 0.053 0.000 1.148 215 P CA 1.098 64.238 63.100 0.066 0.000 0.822 215 P CB -0.053 31.668 31.700 0.036 0.000 0.784 216 R N -1.268 119.263 120.500 0.052 0.000 2.062 216 R HA -0.038 4.301 4.340 -0.002 0.000 0.229 216 R C 2.059 178.391 176.300 0.053 0.000 1.128 216 R CA 0.933 57.060 56.100 0.046 0.000 0.960 216 R CB -1.236 29.091 30.300 0.046 0.000 0.855 216 R HN 0.146 nan 8.270 nan 0.000 0.432 217 L N 1.248 122.523 121.223 0.087 0.000 2.042 217 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 217 L C 2.558 179.467 176.870 0.064 0.000 1.076 217 L CA 1.679 56.580 54.840 0.100 0.000 0.749 217 L CB -0.883 41.284 42.059 0.180 0.000 0.893 217 L HN 0.143 nan 8.230 nan 0.000 0.432 218 R N -0.786 119.758 120.500 0.073 0.000 2.081 218 R HA -0.205 4.134 4.340 -0.002 0.000 0.235 218 R C 2.282 178.464 176.300 -0.196 0.000 1.131 218 R CA 1.609 57.637 56.100 -0.119 0.000 0.960 218 R CB -0.297 29.927 30.300 -0.126 0.000 0.856 218 R HN 0.467 nan 8.270 nan 0.000 0.436 219 Q N -0.020 119.725 119.800 -0.091 0.000 2.119 219 Q HA -0.155 4.184 4.340 -0.002 0.000 0.201 219 Q C 1.322 177.294 176.000 -0.046 0.000 0.972 219 Q CA 1.311 57.067 55.803 -0.078 0.000 0.847 219 Q CB 0.174 28.895 28.738 -0.028 0.000 0.903 219 Q HN 0.389 nan 8.270 nan 0.000 0.433 220 E N 0.359 120.551 120.200 -0.014 0.000 2.208 220 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 220 E C 1.974 178.576 176.600 0.003 0.000 0.988 220 E CA 0.301 56.702 56.400 0.001 0.000 0.828 220 E CB 0.026 29.743 29.700 0.029 0.000 0.763 220 E HN 0.253 nan 8.360 nan 0.000 0.478 221 L N 1.258 122.485 121.223 0.006 0.000 2.027 221 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 221 L C 2.021 178.928 176.870 0.062 0.000 1.074 221 L CA 1.648 56.529 54.840 0.069 0.000 0.745 221 L CB -0.848 41.297 42.059 0.143 0.000 0.898 221 L HN 0.063 nan 8.230 nan 0.000 0.433 222 E N -0.790 119.381 120.200 -0.049 0.000 2.118 222 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 222 E C 2.199 178.813 176.600 0.023 0.000 0.992 222 E CA 1.366 57.764 56.400 -0.003 0.000 0.804 222 E CB -0.040 29.607 29.700 -0.088 0.000 0.741 222 E HN 0.319 nan 8.360 nan 0.000 0.458 223 K N 0.480 120.875 120.400 -0.008 0.000 2.026 223 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 223 K C 2.038 178.614 176.600 -0.040 0.000 1.048 223 K CA 1.000 57.273 56.287 -0.024 0.000 0.929 223 K CB -0.097 32.378 32.500 -0.042 0.000 0.713 223 K HN 0.063 nan 8.250 nan 0.000 0.439 224 I N 1.111 121.663 120.570 -0.031 0.000 2.151 224 I HA -0.355 3.814 4.170 -0.002 0.000 0.243 224 I C 1.933 178.048 176.117 -0.004 0.000 1.080 224 I CA 1.357 62.637 61.300 -0.033 0.000 1.339 224 I CB -0.192 37.814 38.000 0.010 0.000 1.039 224 I HN 0.208 nan 8.210 nan 0.000 0.409 225 L N -0.135 121.127 121.223 0.064 0.000 2.191 225 L HA -0.174 4.164 4.340 -0.002 0.000 0.212 225 L C 1.994 178.906 176.870 0.070 0.000 1.103 225 L CA 0.941 55.849 54.840 0.113 0.000 0.769 225 L CB -0.564 41.618 42.059 0.204 0.000 0.908 225 L HN 0.248 nan 8.230 nan 0.000 0.438 226 E N -0.364 119.858 120.200 0.036 0.000 2.489 226 E HA 0.008 4.357 4.350 -0.002 0.000 0.193 226 E C 0.594 177.180 176.600 -0.023 0.000 1.057 226 E CA 0.099 56.511 56.400 0.020 0.000 0.866 226 E CB -0.044 29.670 29.700 0.023 0.000 0.916 226 E HN 0.318 nan 8.360 nan 0.000 0.500 227 E N 1.574 121.739 120.200 -0.058 0.000 2.405 227 E HA -0.007 4.342 4.350 -0.002 0.000 0.253 227 E C 1.389 177.927 176.600 -0.103 0.000 1.257 227 E CA 0.005 56.344 56.400 -0.102 0.000 0.960 227 E CB 0.634 30.246 29.700 -0.146 0.000 1.077 227 E HN -0.054 nan 8.360 nan 0.000 0.512 228 K N 0.614 120.941 120.400 -0.122 0.000 2.001 228 K HA -0.051 4.267 4.320 -0.002 0.000 0.208 228 K C -0.130 176.393 176.600 -0.128 0.000 1.048 228 K CA 1.086 57.308 56.287 -0.108 0.000 0.932 228 K CB -0.093 32.346 32.500 -0.103 0.000 0.715 228 K HN 0.189 nan 8.250 nan 0.000 0.437 229 N N 1.775 120.382 118.700 -0.155 0.000 2.851 229 N HA 0.208 4.947 4.740 -0.002 0.000 0.248 229 N C -2.362 172.991 175.510 -0.261 0.000 1.221 229 N CA -1.641 51.294 53.050 -0.192 0.000 0.847 229 N CB 1.736 40.141 38.487 -0.136 0.000 1.150 229 N HN 0.015 nan 8.380 nan 0.000 0.507 230 P HA -0.114 nan 4.420 nan 0.000 0.216 230 P C 1.735 178.762 177.300 -0.454 0.000 1.150 230 P CA 0.483 63.312 63.100 -0.452 0.000 0.837 230 P CB 0.837 32.094 31.700 -0.738 0.000 0.786 231 L N -0.774 120.082 121.223 -0.611 0.000 2.131 231 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 231 L C 2.196 178.996 176.870 -0.116 0.000 1.092 231 L CA 1.783 56.444 54.840 -0.299 0.000 0.759 231 L CB -0.455 41.482 42.059 -0.203 0.000 0.903 231 L HN -0.029 nan 8.230 nan 0.000 0.435 232 K N -0.421 119.901 120.400 -0.131 0.000 2.057 232 K HA -0.115 4.203 4.320 -0.002 0.000 0.207 232 K C 2.164 178.723 176.600 -0.069 0.000 1.049 232 K CA 1.421 57.660 56.287 -0.080 0.000 0.931 232 K CB -0.130 32.320 32.500 -0.082 0.000 0.714 232 K HN 0.280 nan 8.250 nan 0.000 0.440 233 S N 1.311 116.962 115.700 -0.082 0.000 2.345 233 S HA -0.047 4.422 4.470 -0.002 0.000 0.220 233 S C 2.091 176.673 174.600 -0.030 0.000 1.031 233 S CA 0.932 59.104 58.200 -0.048 0.000 0.996 233 S CB -0.197 62.970 63.200 -0.056 0.000 0.882 233 S HN 0.218 nan 8.310 nan 0.000 0.445 234 I N 1.383 121.936 120.570 -0.028 0.000 2.194 234 I HA -0.268 3.901 4.170 -0.002 0.000 0.246 234 I C 2.538 178.552 176.117 -0.170 0.000 1.093 234 I CA 1.412 62.698 61.300 -0.023 0.000 1.355 234 I CB -0.343 37.704 38.000 0.078 0.000 1.046 234 I HN 0.220 nan 8.210 nan 0.000 0.413 235 R N -0.122 120.306 120.500 -0.119 0.000 2.148 235 R HA -0.122 4.217 4.340 -0.002 0.000 0.223 235 R C 2.352 178.570 176.300 -0.138 0.000 1.088 235 R CA 0.634 56.656 56.100 -0.130 0.000 0.985 235 R CB -0.246 30.050 30.300 -0.007 0.000 0.880 235 R HN 0.152 nan 8.270 nan 0.000 0.451 236 R N 1.171 121.607 120.500 -0.107 0.000 2.073 236 R HA 0.047 4.385 4.340 -0.002 0.000 0.229 236 R C 1.978 178.230 176.300 -0.079 0.000 1.120 236 R CA 1.535 57.560 56.100 -0.126 0.000 0.967 236 R CB -0.295 29.978 30.300 -0.045 0.000 0.862 236 R HN 0.118 nan 8.270 nan 0.000 0.436 237 M N -0.485 119.109 119.600 -0.010 0.000 2.080 237 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 237 M C 2.214 178.510 176.300 -0.006 0.000 1.068 237 M CA 2.131 57.460 55.300 0.047 0.000 1.109 237 M CB -0.371 32.241 32.600 0.020 0.000 1.342 237 M HN 0.294 nan 8.290 nan 0.000 0.405 238 A N -0.438 122.295 122.820 -0.145 0.000 1.930 238 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 238 A C 1.985 179.538 177.584 -0.051 0.000 1.175 238 A CA 1.470 53.427 52.037 -0.133 0.000 0.627 238 A CB -0.705 18.101 19.000 -0.324 0.000 0.815 238 A HN 0.547 nan 8.150 nan 0.000 0.443 239 Q N -1.819 117.904 119.800 -0.128 0.000 2.181 239 Q HA -0.147 4.191 4.340 -0.002 0.000 0.205 239 Q C 0.975 176.869 176.000 -0.178 0.000 0.980 239 Q CA 1.328 57.010 55.803 -0.202 0.000 0.862 239 Q CB -0.153 28.342 28.738 -0.405 0.000 0.905 239 Q HN 0.708 nan 8.270 nan 0.000 0.429 240 F N 0.230 120.170 119.950 -0.016 0.000 2.765 240 F HA 0.050 4.575 4.527 -0.002 0.000 0.302 240 F C 0.203 176.008 175.800 0.009 0.000 1.111 240 F CA 0.100 58.089 58.000 -0.018 0.000 1.359 240 F CB 0.495 39.467 39.000 -0.048 0.000 1.097 240 F HN -0.006 nan 8.300 nan 0.000 0.577 241 D N -1.047 119.457 120.400 0.174 0.000 3.076 241 D HA -0.163 4.476 4.640 -0.002 0.000 0.218 241 D C 1.610 178.020 176.300 0.184 0.000 1.156 241 D CA 0.617 54.710 54.000 0.155 0.000 0.921 241 D CB -1.381 39.528 40.800 0.181 0.000 1.113 241 D HN 0.163 nan 8.370 nan 0.000 0.418 242 V N 0.358 120.358 119.914 0.144 0.000 2.358 242 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 242 V C 2.687 178.814 176.094 0.055 0.000 1.047 242 V CA 1.697 64.063 62.300 0.110 0.000 1.035 242 V CB -0.252 31.615 31.823 0.073 0.000 0.658 242 V HN 0.338 nan 8.190 nan 0.000 0.452 243 I N 0.953 121.525 120.570 0.002 0.000 2.151 243 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 243 I C 2.689 178.779 176.117 -0.045 0.000 1.080 243 I CA 2.152 63.418 61.300 -0.056 0.000 1.339 243 I CB -0.663 37.235 38.000 -0.170 0.000 1.039 243 I HN 0.399 nan 8.210 nan 0.000 0.409 244 K N 0.801 121.165 120.400 -0.059 0.000 2.148 244 K HA -0.217 4.102 4.320 -0.002 0.000 0.204 244 K C 1.783 178.277 176.600 -0.178 0.000 1.050 244 K CA 1.709 57.917 56.287 -0.132 0.000 0.942 244 K CB -0.614 31.792 32.500 -0.158 0.000 0.724 244 K HN 0.461 nan 8.250 nan 0.000 0.446 245 H N 0.764 119.794 119.070 -0.066 0.000 2.524 245 H HA 0.095 4.650 4.556 -0.002 0.000 0.282 245 H C 2.138 177.377 175.328 -0.149 0.000 1.016 245 H CA 0.952 56.952 56.048 -0.081 0.000 1.270 245 H CB 0.256 29.982 29.762 -0.060 0.000 1.394 245 H HN 0.193 nan 8.280 nan 0.000 0.568 246 L N -0.593 120.530 121.223 -0.165 0.000 2.127 246 L HA 0.031 4.370 4.340 -0.002 0.000 0.203 246 L C -0.059 176.315 176.870 -0.827 0.000 1.080 246 L CA 0.760 55.270 54.840 -0.552 0.000 0.768 246 L CB 0.078 41.627 42.059 -0.850 0.000 0.924 246 L HN 0.007 nan 8.230 nan 0.000 0.444 247 F N -0.911 119.033 119.950 -0.008 0.000 2.716 247 F HA 0.338 4.864 4.527 -0.003 0.000 0.354 247 F C -2.046 173.740 175.800 -0.023 0.000 1.168 247 F CA -1.790 56.230 58.000 0.033 0.000 1.045 247 F CB 0.773 39.736 39.000 -0.062 0.000 1.311 247 F HN -0.263 nan 8.300 nan 0.000 0.477 248 P HA -0.027 nan 4.420 nan 0.000 0.233 248 P C 0.975 178.174 177.300 -0.168 0.000 1.167 248 P CA 0.844 63.914 63.100 -0.050 0.000 0.770 248 P CB 0.340 32.028 31.700 -0.020 0.000 0.837 249 K N -1.239 119.050 120.400 -0.186 0.000 2.358 249 K HA 0.119 4.437 4.320 -0.002 0.000 0.200 249 K C 0.330 176.635 176.600 -0.491 0.000 1.030 249 K CA 0.168 56.161 56.287 -0.489 0.000 1.097 249 K CB -0.036 31.826 32.500 -1.063 0.000 0.862 249 K HN 0.067 nan 8.250 nan 0.000 0.534 250 T N -0.868 113.524 114.554 -0.271 0.000 2.767 250 T HA 0.388 4.737 4.350 -0.002 0.000 0.284 250 T C -0.742 173.636 174.700 -0.537 0.000 0.973 250 T CA -0.577 61.386 62.100 -0.228 0.000 0.996 250 T CB 0.411 69.260 68.868 -0.031 0.000 0.927 250 T HN -0.017 nan 8.240 nan 0.000 0.456 251 Y N 2.808 123.189 120.300 0.134 0.000 2.334 251 Y HA 0.392 4.941 4.550 -0.002 0.000 0.336 251 Y C -0.364 175.622 175.900 0.142 0.000 0.960 251 Y CA -1.552 56.612 58.100 0.107 0.000 1.164 251 Y CB 0.978 39.475 38.460 0.062 0.000 1.155 251 Y HN 0.730 nan 8.280 nan 0.000 0.478 252 Y N 4.624 125.008 120.300 0.140 0.000 2.585 252 Y HA 0.309 4.858 4.550 -0.002 0.000 0.354 252 Y C 0.485 176.455 175.900 0.118 0.000 1.024 252 Y CA -0.653 57.523 58.100 0.127 0.000 1.321 252 Y CB 0.025 38.546 38.460 0.101 0.000 1.151 252 Y HN 0.729 nan 8.280 nan 0.000 0.525 253 T N 2.784 117.241 114.554 -0.162 0.000 2.938 253 T HA 0.397 4.746 4.350 -0.002 0.000 0.285 253 T C -2.023 172.555 174.700 -0.204 0.000 1.028 253 T CA -2.332 59.712 62.100 -0.094 0.000 1.005 253 T CB 1.727 70.572 68.868 -0.038 0.000 1.157 253 T HN 0.194 nan 8.240 nan 0.000 0.550 254 P HA -0.099 nan 4.420 nan 0.000 0.218 254 P C 1.836 179.064 177.300 -0.121 0.000 1.148 254 P CA 1.022 64.066 63.100 -0.092 0.000 0.822 254 P CB -0.031 31.644 31.700 -0.042 0.000 0.784 255 S N -1.341 114.292 115.700 -0.111 0.000 2.356 255 S HA -0.179 4.289 4.470 -0.002 0.000 0.223 255 S C 1.915 176.416 174.600 -0.166 0.000 1.032 255 S CA 1.272 59.408 58.200 -0.106 0.000 1.005 255 S CB -0.799 62.365 63.200 -0.060 0.000 0.867 255 S HN 0.008 nan 8.310 nan 0.000 0.449 256 M N 0.733 120.193 119.600 -0.234 0.000 2.175 256 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 256 M C 1.788 177.851 176.300 -0.394 0.000 1.063 256 M CA 2.179 57.298 55.300 -0.301 0.000 1.119 256 M CB -0.349 32.051 32.600 -0.333 0.000 1.377 256 M HN 0.367 nan 8.290 nan 0.000 0.415 257 D N 0.003 120.077 120.400 -0.543 0.000 2.144 257 D HA -0.198 4.441 4.640 -0.002 0.000 0.199 257 D C 1.663 177.918 176.300 -0.076 0.000 0.984 257 D CA 1.602 55.433 54.000 -0.281 0.000 0.834 257 D CB 0.082 40.788 40.800 -0.156 0.000 0.955 257 D HN 0.517 nan 8.370 nan 0.000 0.465 258 E N -0.081 120.054 120.200 -0.108 0.000 2.072 258 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 258 E C 2.137 178.685 176.600 -0.088 0.000 0.985 258 E CA 0.806 57.164 56.400 -0.070 0.000 0.801 258 E CB 0.008 29.663 29.700 -0.075 0.000 0.750 258 E HN 0.299 nan 8.360 nan 0.000 0.452 259 K N 0.153 120.460 120.400 -0.154 0.000 2.057 259 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 259 K C 2.077 178.590 176.600 -0.145 0.000 1.050 259 K CA 1.083 57.244 56.287 -0.209 0.000 0.935 259 K CB -0.093 32.213 32.500 -0.323 0.000 0.715 259 K HN -0.002 nan 8.250 nan 0.000 0.439 260 M N 1.595 121.141 119.600 -0.089 0.000 2.117 260 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 260 M C 1.967 178.327 176.300 0.099 0.000 1.065 260 M CA 1.591 56.882 55.300 -0.014 0.000 1.114 260 M CB -0.210 32.486 32.600 0.161 0.000 1.361 260 M HN 0.133 nan 8.290 nan 0.000 0.408 261 E N -0.349 119.917 120.200 0.110 0.000 2.038 261 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 261 E C 1.687 178.337 176.600 0.084 0.000 1.000 261 E CA 1.986 58.464 56.400 0.130 0.000 0.803 261 E CB -0.288 29.459 29.700 0.079 0.000 0.750 261 E HN 0.706 nan 8.360 nan 0.000 0.448 262 N N 1.005 119.714 118.700 0.014 0.000 2.091 262 N HA -0.209 4.530 4.740 -0.002 0.000 0.193 262 N C 2.031 177.530 175.510 -0.018 0.000 1.021 262 N CA 1.098 54.144 53.050 -0.006 0.000 0.862 262 N CB -0.215 38.250 38.487 -0.037 0.000 1.018 262 N HN 0.192 nan 8.380 nan 0.000 0.429 263 L N 0.590 121.762 121.223 -0.086 0.000 1.956 263 L HA -0.225 4.114 4.340 -0.002 0.000 0.216 263 L C 1.812 178.576 176.870 -0.177 0.000 1.073 263 L CA 1.988 56.705 54.840 -0.205 0.000 0.762 263 L CB -0.691 41.119 42.059 -0.416 0.000 0.889 263 L HN 0.174 nan 8.230 nan 0.000 0.433 264 F N 0.105 120.049 119.950 -0.010 0.000 2.134 264 F HA -0.209 4.317 4.527 -0.003 0.000 0.299 264 F C 2.893 178.710 175.800 0.028 0.000 1.097 264 F CA 1.574 59.578 58.000 0.007 0.000 1.264 264 F CB -0.460 38.541 39.000 0.003 0.000 1.001 264 F HN 0.150 nan 8.300 nan 0.000 0.479 265 R N 0.691 121.312 120.500 0.201 0.000 2.119 265 R HA -0.224 4.115 4.340 -0.002 0.000 0.246 265 R C 1.503 177.876 176.300 0.123 0.000 1.146 265 R CA 2.036 58.215 56.100 0.132 0.000 0.962 265 R CB -0.372 29.977 30.300 0.082 0.000 0.863 265 R HN 0.263 nan 8.270 nan 0.000 0.442 266 N N 0.114 118.871 118.700 0.096 0.000 2.373 266 N HA 0.022 4.761 4.740 -0.002 0.000 0.181 266 N C 1.691 177.307 175.510 0.177 0.000 1.082 266 N CA 0.319 53.432 53.050 0.105 0.000 0.885 266 N CB 0.186 38.694 38.487 0.034 0.000 0.977 266 N HN 0.298 nan 8.380 nan 0.000 0.462 267 I N 1.746 122.398 120.570 0.137 0.000 2.286 267 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 267 I C -0.768 175.459 176.117 0.182 0.000 1.115 267 I CA 1.294 62.673 61.300 0.131 0.000 1.392 267 I CB -0.826 37.223 38.000 0.082 0.000 1.065 267 I HN 0.045 nan 8.210 nan 0.000 0.418 268 P HA -0.167 nan 4.420 nan 0.000 0.221 268 P C 1.266 178.687 177.300 0.200 0.000 1.155 268 P CA 0.956 64.157 63.100 0.167 0.000 0.812 268 P CB -0.233 31.555 31.700 0.145 0.000 0.801 269 W N 0.293 121.637 121.300 0.073 0.000 2.538 269 W HA -0.114 4.545 4.660 -0.002 0.000 0.254 269 W C 1.251 177.840 176.519 0.116 0.000 1.249 269 W CA 0.950 58.342 57.345 0.079 0.000 1.253 269 W CB -0.080 29.426 29.460 0.077 0.000 1.130 269 W HN -0.271 nan 8.180 nan 0.000 0.618 270 V N -0.298 119.859 119.914 0.405 0.000 2.795 270 V HA -0.101 4.017 4.120 -0.002 0.000 0.243 270 V C 1.874 178.091 176.094 0.204 0.000 1.069 270 V CA 1.511 64.036 62.300 0.376 0.000 1.089 270 V CB -0.299 31.714 31.823 0.316 0.000 0.756 270 V HN 0.032 nan 8.190 nan 0.000 0.471 271 E N 0.271 120.550 120.200 0.133 0.000 2.204 271 E HA -0.245 4.103 4.350 -0.002 0.000 0.194 271 E C 2.075 178.679 176.600 0.007 0.000 0.989 271 E CA 1.195 57.640 56.400 0.075 0.000 0.824 271 E CB 0.071 29.812 29.700 0.069 0.000 0.756 271 E HN 0.662 nan 8.360 nan 0.000 0.477 272 E N 0.983 121.157 120.200 -0.043 0.000 2.028 272 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 272 E C 1.637 178.067 176.600 -0.284 0.000 0.988 272 E CA 0.866 57.170 56.400 -0.161 0.000 0.799 272 E CB 0.167 29.733 29.700 -0.225 0.000 0.755 272 E HN 0.191 nan 8.360 nan 0.000 0.447 273 N N -1.308 117.147 118.700 -0.409 0.000 2.325 273 N HA 0.011 4.750 4.740 -0.002 0.000 0.182 273 N C 0.405 175.477 175.510 -0.730 0.000 1.088 273 N CA 0.456 53.119 53.050 -0.646 0.000 0.879 273 N CB 0.491 38.368 38.487 -1.018 0.000 0.983 273 N HN 0.152 nan 8.380 nan 0.000 0.471 274 F N -0.220 119.652 119.950 -0.130 0.000 2.871 274 F HA 0.323 4.848 4.527 -0.003 0.000 0.344 274 F C 1.227 177.008 175.800 -0.031 0.000 1.078 274 F CA 0.043 58.010 58.000 -0.056 0.000 1.149 274 F CB 1.123 40.118 39.000 -0.008 0.000 1.087 274 F HN -0.064 nan 8.300 nan 0.000 0.557 275 G N 0.616 109.470 108.800 0.090 0.000 2.409 275 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.421 275 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.421 275 G C -0.820 174.119 174.900 0.065 0.000 1.259 275 G CA -1.122 44.013 45.100 0.059 0.000 1.011 275 G HN -0.001 nan 8.290 nan 0.000 0.497 276 E N -0.900 119.330 120.200 0.049 0.000 2.414 276 E HA 0.360 4.709 4.350 -0.002 0.000 0.263 276 E C -0.312 176.319 176.600 0.051 0.000 1.000 276 E CA 0.124 56.552 56.400 0.046 0.000 0.914 276 E CB 1.453 31.174 29.700 0.034 0.000 0.948 276 E HN 0.411 nan 8.360 nan 0.000 0.444 277 V N 4.159 124.106 119.914 0.056 0.000 2.407 277 V HA 0.011 4.130 4.120 -0.002 0.000 0.291 277 V C -0.254 175.877 176.094 0.061 0.000 1.018 277 V CA -0.765 61.566 62.300 0.052 0.000 0.842 277 V CB 1.660 33.518 31.823 0.058 0.000 0.996 277 V HN 0.609 nan 8.190 nan 0.000 0.426 278 D N 4.895 125.328 120.400 0.056 0.000 2.342 278 D HA 0.096 4.735 4.640 -0.002 0.000 0.260 278 D C 1.368 177.758 176.300 0.149 0.000 1.278 278 D CA 0.111 54.173 54.000 0.102 0.000 0.910 278 D CB 0.743 41.579 40.800 0.061 0.000 1.079 278 D HN 0.452 nan 8.370 nan 0.000 0.496 279 R N 2.884 123.479 120.500 0.159 0.000 2.115 279 R HA -0.144 4.195 4.340 -0.002 0.000 0.230 279 R C 1.785 178.185 176.300 0.167 0.000 1.111 279 R CA 0.608 56.792 56.100 0.139 0.000 0.976 279 R CB -0.275 30.136 30.300 0.185 0.000 0.870 279 R HN 0.460 nan 8.270 nan 0.000 0.445 280 F N 0.866 120.890 119.950 0.123 0.000 2.095 280 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 280 F C 1.738 177.582 175.800 0.073 0.000 1.104 280 F CA 1.378 59.448 58.000 0.116 0.000 1.232 280 F CB -0.504 38.608 39.000 0.186 0.000 0.987 280 F HN -0.080 nan 8.300 nan 0.000 0.475 281 Y N -0.285 119.937 120.300 -0.130 0.000 2.263 281 Y HA -0.038 4.511 4.550 -0.002 0.000 0.292 281 Y C 2.605 178.428 175.900 -0.128 0.000 1.130 281 Y CA 0.862 58.846 58.100 -0.193 0.000 1.179 281 Y CB -0.820 37.642 38.460 0.002 0.000 0.998 281 Y HN 0.154 nan 8.280 nan 0.000 0.532 282 A N -0.142 122.688 122.820 0.017 0.000 1.892 282 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 282 A C 2.266 179.652 177.584 -0.330 0.000 1.188 282 A CA 2.286 54.227 52.037 -0.159 0.000 0.631 282 A CB -1.260 17.630 19.000 -0.184 0.000 0.822 282 A HN 0.245 nan 8.150 nan 0.000 0.447 283 V N 0.057 119.727 119.914 -0.405 0.000 2.515 283 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 283 V C 2.433 178.053 176.094 -0.789 0.000 1.058 283 V CA 1.700 63.613 62.300 -0.644 0.000 1.064 283 V CB -0.752 30.735 31.823 -0.560 0.000 0.675 283 V HN 0.544 nan 8.190 nan 0.000 0.461 284 L N -1.191 119.639 121.223 -0.654 0.000 2.217 284 L HA -0.092 4.247 4.340 -0.002 0.000 0.211 284 L C 2.566 179.092 176.870 -0.572 0.000 1.107 284 L CA 1.100 55.542 54.840 -0.663 0.000 0.783 284 L CB -0.822 40.751 42.059 -0.810 0.000 0.919 284 L HN 0.409 nan 8.230 nan 0.000 0.442 285 H N -0.499 118.198 119.070 -0.621 0.000 2.390 285 H HA -0.155 4.399 4.556 -0.002 0.000 0.298 285 H C 2.219 176.980 175.328 -0.946 0.000 1.106 285 H CA 1.852 57.422 56.048 -0.798 0.000 1.297 285 H CB 0.330 29.541 29.762 -0.918 0.000 1.375 285 H HN 0.194 nan 8.280 nan 0.000 0.509 286 V N 0.354 119.896 119.914 -0.621 0.000 2.300 286 V HA -0.175 3.944 4.120 -0.002 0.000 0.241 286 V C 2.254 178.227 176.094 -0.201 0.000 1.034 286 V CA 0.996 63.044 62.300 -0.420 0.000 1.021 286 V CB -0.687 30.896 31.823 -0.400 0.000 0.662 286 V HN 0.179 nan 8.190 nan 0.000 0.458 287 F N 0.018 119.753 119.950 -0.358 0.000 2.115 287 F HA -0.175 4.350 4.527 -0.002 0.000 0.300 287 F C 1.848 177.405 175.800 -0.403 0.000 1.092 287 F CA 1.258 59.028 58.000 -0.383 0.000 1.245 287 F CB -0.783 37.805 39.000 -0.687 0.000 0.995 287 F HN 0.137 nan 8.300 nan 0.000 0.481 288 L N -0.133 120.883 121.223 -0.344 0.000 2.628 288 L HA 0.116 4.455 4.340 -0.002 0.000 0.229 288 L C 0.580 177.283 176.870 -0.278 0.000 1.137 288 L CA -0.194 54.282 54.840 -0.606 0.000 0.909 288 L CB -1.186 40.459 42.059 -0.690 0.000 1.137 288 L HN -0.001 nan 8.230 nan 0.000 0.470 289 E N -0.111 119.997 120.200 -0.154 0.000 2.502 289 E HA -0.066 4.283 4.350 -0.002 0.000 0.261 289 E C 0.004 176.645 176.600 0.069 0.000 0.974 289 E CA 0.310 56.580 56.400 -0.217 0.000 0.936 289 E CB 0.063 29.606 29.700 -0.262 0.000 0.926 289 E HN 0.174 nan 8.360 nan 0.000 0.459 290 F N -0.413 119.632 119.950 0.158 0.000 2.926 290 F HA -0.277 4.249 4.527 -0.002 0.000 0.288 290 F C -0.046 175.885 175.800 0.218 0.000 0.756 290 F CA 0.022 58.119 58.000 0.161 0.000 1.292 290 F CB -2.174 36.911 39.000 0.142 0.000 1.482 290 F HN 0.552 nan 8.300 nan 0.000 0.400 291 Y N 2.884 123.261 120.300 0.127 0.000 2.402 291 Y HA 0.179 4.728 4.550 -0.002 0.000 0.333 291 Y C 1.161 177.137 175.900 0.126 0.000 1.076 291 Y CA -0.871 57.311 58.100 0.136 0.000 1.299 291 Y CB 0.437 38.979 38.460 0.136 0.000 1.197 291 Y HN 0.107 nan 8.280 nan 0.000 0.517 292 D N 2.093 122.590 120.400 0.162 0.000 2.361 292 D HA -0.095 4.544 4.640 -0.002 0.000 0.239 292 D C 0.257 176.688 176.300 0.218 0.000 1.200 292 D CA -0.175 53.911 54.000 0.143 0.000 0.915 292 D CB 0.830 41.676 40.800 0.077 0.000 1.170 292 D HN 0.534 nan 8.370 nan 0.000 0.444 293 D N -0.170 120.345 120.400 0.191 0.000 2.149 293 D HA -0.169 4.469 4.640 -0.002 0.000 0.198 293 D C 1.874 178.341 176.300 0.279 0.000 0.990 293 D CA 1.212 55.369 54.000 0.262 0.000 0.839 293 D CB 0.103 41.009 40.800 0.178 0.000 0.948 293 D HN 0.631 nan 8.370 nan 0.000 0.460 294 E N 0.327 120.629 120.200 0.171 0.000 2.158 294 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 294 E C 1.959 178.629 176.600 0.116 0.000 0.982 294 E CA 0.510 56.979 56.400 0.115 0.000 0.823 294 E CB -0.529 29.211 29.700 0.067 0.000 0.766 294 E HN -0.009 nan 8.360 nan 0.000 0.468 295 S N 1.216 116.999 115.700 0.138 0.000 2.368 295 S HA -0.102 4.366 4.470 -0.002 0.000 0.224 295 S C 1.349 176.164 174.600 0.359 0.000 1.029 295 S CA 1.085 59.370 58.200 0.140 0.000 0.988 295 S CB -0.652 62.505 63.200 -0.072 0.000 0.838 295 S HN 0.565 nan 8.310 nan 0.000 0.462 296 W N 2.661 124.119 121.300 0.264 0.000 2.333 296 W HA -0.184 4.474 4.660 -0.002 0.000 0.316 296 W C 1.583 178.185 176.519 0.137 0.000 1.215 296 W CA 1.366 58.848 57.345 0.229 0.000 1.278 296 W CB -0.373 29.177 29.460 0.148 0.000 1.154 296 W HN 0.235 nan 8.180 nan 0.000 0.486 297 K N 0.311 120.572 120.400 -0.232 0.000 2.152 297 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 297 K C 1.935 178.353 176.600 -0.303 0.000 1.048 297 K CA 1.898 57.919 56.287 -0.443 0.000 0.933 297 K CB -0.336 32.076 32.500 -0.147 0.000 0.721 297 K HN 0.300 nan 8.250 nan 0.000 0.447 298 E N 0.279 120.405 120.200 -0.124 0.000 2.051 298 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 298 E C 2.075 178.620 176.600 -0.092 0.000 0.991 298 E CA 1.159 57.513 56.400 -0.077 0.000 0.799 298 E CB 0.041 29.741 29.700 -0.000 0.000 0.748 298 E HN 0.056 nan 8.360 nan 0.000 0.449 299 V N 1.155 121.052 119.914 -0.029 0.000 2.407 299 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 299 V C 2.495 178.521 176.094 -0.113 0.000 1.041 299 V CA 1.407 63.747 62.300 0.067 0.000 1.040 299 V CB -0.387 31.615 31.823 0.299 0.000 0.671 299 V HN 0.204 nan 8.190 nan 0.000 0.455 300 R N 0.077 120.253 120.500 -0.541 0.000 2.117 300 R HA -0.233 4.106 4.340 -0.002 0.000 0.243 300 R C 1.808 177.913 176.300 -0.325 0.000 1.143 300 R CA 2.338 57.987 56.100 -0.753 0.000 0.968 300 R CB -0.311 29.038 30.300 -1.586 0.000 0.863 300 R HN 0.498 nan 8.270 nan 0.000 0.444 301 D N -0.627 119.604 120.400 -0.283 0.000 2.213 301 D HA -0.084 4.554 4.640 -0.002 0.000 0.205 301 D C 1.914 178.117 176.300 -0.160 0.000 0.961 301 D CA 0.687 54.581 54.000 -0.177 0.000 0.853 301 D CB -0.115 40.591 40.800 -0.156 0.000 0.967 301 D HN 0.273 nan 8.370 nan 0.000 0.496 302 R N -0.451 119.910 120.500 -0.231 0.000 2.062 302 R HA -0.094 4.245 4.340 -0.002 0.000 0.231 302 R C 0.253 176.265 176.300 -0.480 0.000 1.136 302 R CA 0.891 56.750 56.100 -0.402 0.000 0.948 302 R CB -0.082 29.869 30.300 -0.582 0.000 0.845 302 R HN 0.095 nan 8.270 nan 0.000 0.430 303 Y N -0.124 120.197 120.300 0.035 0.000 2.335 303 Y HA 0.275 4.823 4.550 -0.003 0.000 0.323 303 Y C 0.185 176.131 175.900 0.076 0.000 1.224 303 Y CA -0.996 57.163 58.100 0.098 0.000 1.241 303 Y CB 1.899 40.497 38.460 0.230 0.000 1.235 303 Y HN -0.088 nan 8.280 nan 0.000 0.492 304 S N 3.745 119.585 115.700 0.233 0.000 3.489 304 S HA 0.341 4.809 4.470 -0.002 0.000 0.227 304 S C -0.313 174.417 174.600 0.215 0.000 1.360 304 S CA -0.596 57.697 58.200 0.154 0.000 0.934 304 S CB -0.875 62.393 63.200 0.113 0.000 1.410 304 S HN 0.362 nan 8.310 nan 0.000 0.483 305 L N 2.167 123.497 121.223 0.179 0.000 2.399 305 L HA 0.464 4.802 4.340 -0.002 0.000 0.266 305 L C 1.010 178.051 176.870 0.286 0.000 1.114 305 L CA -1.012 53.980 54.840 0.253 0.000 0.804 305 L CB 0.500 42.645 42.059 0.144 0.000 1.146 305 L HN 0.290 nan 8.230 nan 0.000 0.451 306 R N 1.140 121.886 120.500 0.410 0.000 2.679 306 R HA 0.055 4.393 4.340 -0.002 0.000 0.268 306 R C 0.982 177.509 176.300 0.378 0.000 1.044 306 R CA -0.172 56.124 56.100 0.326 0.000 1.105 306 R CB 0.615 31.099 30.300 0.306 0.000 0.989 306 R HN 0.586 nan 8.270 nan 0.000 0.447 307 R N 1.269 121.948 120.500 0.298 0.000 2.092 307 R HA -0.107 4.232 4.340 -0.002 0.000 0.231 307 R C 1.647 178.147 176.300 0.333 0.000 1.119 307 R CA 0.934 57.264 56.100 0.382 0.000 0.970 307 R CB -0.148 30.293 30.300 0.235 0.000 0.864 307 R HN 0.611 nan 8.270 nan 0.000 0.440 308 N N 1.084 119.891 118.700 0.177 0.000 2.520 308 N HA -0.123 4.616 4.740 -0.002 0.000 0.185 308 N C 1.684 177.166 175.510 -0.046 0.000 1.068 308 N CA 0.363 53.447 53.050 0.055 0.000 0.911 308 N CB 0.136 38.654 38.487 0.050 0.000 0.961 308 N HN 0.090 nan 8.380 nan 0.000 0.446 309 L N 0.938 122.156 121.223 -0.010 0.000 2.079 309 L HA -0.117 4.221 4.340 -0.002 0.000 0.210 309 L C 2.023 178.594 176.870 -0.497 0.000 1.081 309 L CA 1.205 55.956 54.840 -0.149 0.000 0.752 309 L CB -0.534 41.546 42.059 0.035 0.000 0.896 309 L HN 0.040 nan 8.230 nan 0.000 0.433 310 I N 0.077 120.084 120.570 -0.938 0.000 2.361 310 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 310 I C 2.116 177.905 176.117 -0.546 0.000 1.133 310 I CA 1.247 61.893 61.300 -1.089 0.000 1.413 310 I CB -0.681 36.173 38.000 -1.909 0.000 1.073 310 I HN 0.398 nan 8.210 nan 0.000 0.424 311 N N 0.723 119.201 118.700 -0.369 0.000 2.069 311 N HA -0.211 4.527 4.740 -0.002 0.000 0.191 311 N C 1.766 177.195 175.510 -0.134 0.000 1.031 311 N CA 1.776 54.707 53.050 -0.197 0.000 0.852 311 N CB -0.315 38.099 38.487 -0.122 0.000 1.018 311 N HN 0.538 nan 8.380 nan 0.000 0.423 312 E N 0.548 120.670 120.200 -0.129 0.000 2.107 312 E HA 0.035 4.384 4.350 -0.002 0.000 0.191 312 E C 2.097 178.694 176.600 -0.005 0.000 0.982 312 E CA 0.388 56.782 56.400 -0.010 0.000 0.809 312 E CB -0.017 29.722 29.700 0.064 0.000 0.756 312 E HN 0.304 nan 8.360 nan 0.000 0.459 313 I N 0.988 121.437 120.570 -0.203 0.000 2.163 313 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 313 I C 2.449 178.482 176.117 -0.140 0.000 1.085 313 I CA 1.281 62.476 61.300 -0.175 0.000 1.347 313 I CB -0.222 37.534 38.000 -0.406 0.000 1.044 313 I HN 0.053 nan 8.210 nan 0.000 0.408 314 R N -0.588 119.804 120.500 -0.180 0.000 2.096 314 R HA -0.222 4.117 4.340 -0.002 0.000 0.235 314 R C 2.371 178.618 176.300 -0.088 0.000 1.127 314 R CA 1.456 57.465 56.100 -0.152 0.000 0.968 314 R CB -0.566 29.653 30.300 -0.135 0.000 0.861 314 R HN 0.407 nan 8.270 nan 0.000 0.440 315 H N 0.621 119.605 119.070 -0.143 0.000 2.319 315 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 315 H C 1.794 177.014 175.328 -0.179 0.000 1.092 315 H CA 1.845 57.827 56.048 -0.110 0.000 1.302 315 H CB -0.146 29.576 29.762 -0.066 0.000 1.373 315 H HN -0.084 nan 8.280 nan 0.000 0.497 316 V N 1.515 121.167 119.914 -0.437 0.000 2.323 316 V HA -0.214 3.905 4.120 -0.002 0.000 0.244 316 V C 2.406 178.139 176.094 -0.602 0.000 1.041 316 V CA 2.059 63.850 62.300 -0.848 0.000 1.025 316 V CB -0.661 30.356 31.823 -1.343 0.000 0.656 316 V HN 0.732 nan 8.190 nan 0.000 0.451 317 E N 0.730 120.682 120.200 -0.414 0.000 2.153 317 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 317 E C 2.011 178.483 176.600 -0.213 0.000 0.988 317 E CA 1.479 57.667 56.400 -0.354 0.000 0.811 317 E CB -0.269 29.054 29.700 -0.628 0.000 0.746 317 E HN 0.568 nan 8.360 nan 0.000 0.466 318 K N 0.702 120.992 120.400 -0.184 0.000 2.166 318 K HA 0.002 4.320 4.320 -0.002 0.000 0.201 318 K C 2.356 178.887 176.600 -0.114 0.000 1.052 318 K CA 1.189 57.425 56.287 -0.084 0.000 0.969 318 K CB 0.150 32.628 32.500 -0.036 0.000 0.761 318 K HN 0.170 nan 8.250 nan 0.000 0.459 319 S N 0.210 115.792 115.700 -0.197 0.000 2.558 319 S HA 0.157 4.626 4.470 -0.002 0.000 0.217 319 S C 1.982 176.480 174.600 -0.169 0.000 0.975 319 S CA 0.328 58.428 58.200 -0.166 0.000 0.912 319 S CB 0.312 63.375 63.200 -0.227 0.000 0.776 319 S HN 0.216 nan 8.310 nan 0.000 0.526 320 A N 3.288 125.938 122.820 -0.285 0.000 1.858 320 A HA 0.119 4.438 4.320 -0.002 0.000 0.216 320 A C 0.068 177.439 177.584 -0.355 0.000 1.190 320 A CA 1.420 53.175 52.037 -0.470 0.000 0.617 320 A CB -1.848 16.500 19.000 -1.087 0.000 0.827 320 A HN 0.534 nan 8.150 nan 0.000 0.443 321 P HA -0.158 nan 4.420 nan 0.000 0.216 321 P C 1.683 178.913 177.300 -0.116 0.000 1.153 321 P CA 2.053 65.073 63.100 -0.134 0.000 0.858 321 P CB -0.148 31.513 31.700 -0.066 0.000 0.789 322 A N -0.662 122.094 122.820 -0.107 0.000 1.972 322 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 322 A C 2.206 179.725 177.584 -0.109 0.000 1.169 322 A CA 1.155 53.142 52.037 -0.082 0.000 0.635 322 A CB -1.579 17.388 19.000 -0.055 0.000 0.810 322 A HN 0.160 nan 8.150 nan 0.000 0.446 323 L N -0.663 120.458 121.223 -0.169 0.000 2.072 323 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 323 L C 2.207 178.951 176.870 -0.211 0.000 1.079 323 L CA 0.991 55.693 54.840 -0.230 0.000 0.752 323 L CB -0.289 41.544 42.059 -0.376 0.000 0.906 323 L HN 0.252 nan 8.230 nan 0.000 0.436 324 L N 0.203 121.309 121.223 -0.195 0.000 2.012 324 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 324 L C 2.533 179.339 176.870 -0.108 0.000 1.073 324 L CA 1.750 56.501 54.840 -0.147 0.000 0.748 324 L CB -1.335 40.659 42.059 -0.109 0.000 0.891 324 L HN 0.364 nan 8.230 nan 0.000 0.431 325 E N -0.816 119.329 120.200 -0.092 0.000 2.077 325 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 325 E C 2.243 178.799 176.600 -0.073 0.000 0.989 325 E CA 1.192 57.549 56.400 -0.072 0.000 0.800 325 E CB -0.111 29.553 29.700 -0.060 0.000 0.746 325 E HN 0.468 nan 8.360 nan 0.000 0.452 326 M N 0.243 119.798 119.600 -0.074 0.000 2.229 326 M HA -0.133 4.345 4.480 -0.002 0.000 0.264 326 M C 2.097 178.368 176.300 -0.049 0.000 1.063 326 M CA 1.132 56.398 55.300 -0.056 0.000 1.114 326 M CB -0.045 32.547 32.600 -0.013 0.000 1.387 326 M HN 0.098 nan 8.290 nan 0.000 0.420 327 L N -1.297 119.879 121.223 -0.078 0.000 2.418 327 L HA -0.038 4.301 4.340 -0.002 0.000 0.218 327 L C 2.381 179.200 176.870 -0.086 0.000 1.125 327 L CA 0.297 55.080 54.840 -0.095 0.000 0.835 327 L CB -0.354 41.626 42.059 -0.131 0.000 0.953 327 L HN 0.188 nan 8.230 nan 0.000 0.454 328 S N 0.225 115.880 115.700 -0.075 0.000 2.368 328 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 328 S C 1.358 175.924 174.600 -0.057 0.000 1.029 328 S CA 1.215 59.378 58.200 -0.063 0.000 0.988 328 S CB -0.073 63.093 63.200 -0.057 0.000 0.838 328 S HN 0.500 nan 8.310 nan 0.000 0.462 329 E N 0.543 120.707 120.200 -0.061 0.000 2.419 329 E HA 0.243 4.592 4.350 -0.002 0.000 0.190 329 E C -0.220 176.350 176.600 -0.051 0.000 1.040 329 E CA -0.289 56.075 56.400 -0.060 0.000 0.900 329 E CB 0.225 29.878 29.700 -0.079 0.000 1.054 329 E HN 0.049 nan 8.360 nan 0.000 0.462 330 R N 0.147 120.624 120.500 -0.038 0.000 3.516 330 R HA -0.158 4.180 4.340 -0.002 0.000 0.271 330 R C -0.220 176.106 176.300 0.042 0.000 1.098 330 R CA 0.271 56.370 56.100 -0.002 0.000 0.732 330 R CB -2.755 27.543 30.300 -0.004 0.000 1.152 330 R HN 0.123 nan 8.270 nan 0.000 0.455 331 V N 1.244 121.167 119.914 0.014 0.000 3.139 331 V HA 0.047 4.166 4.120 -0.002 0.000 0.307 331 V C -1.333 174.863 176.094 0.169 0.000 1.095 331 V CA -0.565 61.706 62.300 -0.048 0.000 1.160 331 V CB 0.562 32.270 31.823 -0.192 0.000 1.003 331 V HN 0.117 nan 8.190 nan 0.000 0.489 332 P HA 0.170 nan 4.420 nan 0.000 0.272 332 P C 0.359 177.647 177.300 -0.020 0.000 1.223 332 P CA 0.062 63.239 63.100 0.128 0.000 0.784 332 P CB 0.591 32.423 31.700 0.221 0.000 0.923 333 A N 2.208 124.701 122.820 -0.545 0.000 1.948 333 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 333 A C 2.095 179.579 177.584 -0.167 0.000 1.177 333 A CA 2.488 54.074 52.037 -0.751 0.000 0.636 333 A CB -1.904 16.651 19.000 -0.741 0.000 0.815 333 A HN 0.631 nan 8.150 nan 0.000 0.449 334 S N -1.124 114.528 115.700 -0.080 0.000 2.440 334 S HA -0.162 4.307 4.470 -0.002 0.000 0.240 334 S C 1.496 176.048 174.600 -0.080 0.000 1.014 334 S CA 1.520 59.654 58.200 -0.109 0.000 0.980 334 S CB -0.738 62.347 63.200 -0.192 0.000 0.775 334 S HN 0.441 nan 8.310 nan 0.000 0.499 335 F N 1.560 121.512 119.950 0.003 0.000 2.512 335 F HA 0.186 4.711 4.527 -0.002 0.000 0.296 335 F C 2.212 178.052 175.800 0.067 0.000 1.110 335 F CA 0.590 58.615 58.000 0.042 0.000 1.446 335 F CB 0.053 39.076 39.000 0.038 0.000 1.092 335 F HN 0.262 nan 8.300 nan 0.000 0.554 336 V N -3.304 116.762 119.914 0.254 0.000 3.621 336 V HA 0.002 4.121 4.120 -0.002 0.000 0.285 336 V C 1.774 177.957 176.094 0.149 0.000 1.346 336 V CA 0.120 62.530 62.300 0.184 0.000 1.104 336 V CB -1.394 30.584 31.823 0.258 0.000 0.913 336 V HN 0.289 nan 8.190 nan 0.000 0.432 337 Y N 3.199 123.510 120.300 0.018 0.000 2.097 337 Y HA 0.012 4.561 4.550 -0.002 0.000 0.282 337 Y C -0.259 175.652 175.900 0.018 0.000 1.152 337 Y CA 2.356 60.455 58.100 -0.003 0.000 1.136 337 Y CB -1.472 36.963 38.460 -0.041 0.000 0.975 337 Y HN 0.355 nan 8.280 nan 0.000 0.498 338 P HA -0.129 nan 4.420 nan 0.000 0.225 338 P C 1.509 178.821 177.300 0.019 0.000 1.148 338 P CA 1.517 64.607 63.100 -0.016 0.000 0.779 338 P CB -0.132 31.603 31.700 0.058 0.000 0.780 339 L N -1.143 120.108 121.223 0.047 0.000 2.209 339 L HA 0.005 4.343 4.340 -0.002 0.000 0.207 339 L C 1.827 178.835 176.870 0.230 0.000 1.094 339 L CA 1.037 55.968 54.840 0.152 0.000 0.790 339 L CB -0.314 41.682 42.059 -0.104 0.000 0.932 339 L HN -0.052 nan 8.230 nan 0.000 0.447 340 V N -4.724 115.201 119.914 0.018 0.000 3.380 340 V HA 0.114 4.233 4.120 -0.002 0.000 0.307 340 V C 1.892 177.916 176.094 -0.116 0.000 1.434 340 V CA -0.200 62.117 62.300 0.028 0.000 1.075 340 V CB 0.180 31.989 31.823 -0.022 0.000 0.954 340 V HN 0.256 nan 8.190 nan 0.000 0.444 341 K N 2.409 122.642 120.400 -0.278 0.000 2.030 341 K HA -0.147 4.172 4.320 -0.002 0.000 0.222 341 K C 1.259 177.705 176.600 -0.256 0.000 1.056 341 K CA 2.397 58.366 56.287 -0.530 0.000 0.957 341 K CB -0.554 31.610 32.500 -0.560 0.000 0.727 341 K HN 0.682 nan 8.250 nan 0.000 0.452 342 G N 1.109 109.826 108.800 -0.139 0.000 4.740 342 G HA2 0.400 4.358 3.960 -0.002 0.000 0.290 342 G HA3 0.400 4.358 3.960 -0.002 0.000 0.290 342 G C -0.887 173.992 174.900 -0.034 0.000 1.333 342 G CA -0.274 44.789 45.100 -0.062 0.000 0.923 342 G HN 0.273 nan 8.290 nan 0.000 0.559 343 V N -1.025 118.876 119.914 -0.021 0.000 2.975 343 V HA 0.875 4.994 4.120 -0.002 0.000 0.318 343 V C 0.675 176.770 176.094 0.000 0.000 1.077 343 V CA -0.609 61.698 62.300 0.012 0.000 1.000 343 V CB 1.353 33.226 31.823 0.083 0.000 1.066 343 V HN 0.629 nan 8.190 nan 0.000 0.452 344 S N 1.594 117.304 115.700 0.017 0.000 2.568 344 S HA 0.111 4.580 4.470 -0.002 0.000 0.282 344 S C 0.837 175.415 174.600 -0.036 0.000 1.338 344 S CA 0.579 58.782 58.200 0.005 0.000 1.045 344 S CB -0.412 62.811 63.200 0.037 0.000 0.873 344 S HN 0.856 nan 8.310 nan 0.000 0.516 345 N N 1.556 120.235 118.700 -0.036 0.000 2.132 345 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 345 N C 1.361 176.823 175.510 -0.080 0.000 1.015 345 N CA 1.804 54.823 53.050 -0.052 0.000 0.864 345 N CB -0.211 38.284 38.487 0.013 0.000 1.006 345 N HN 0.703 nan 8.380 nan 0.000 0.430 346 E N 0.095 120.234 120.200 -0.102 0.000 2.072 346 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 346 E C 2.000 178.272 176.600 -0.547 0.000 0.985 346 E CA 1.052 57.305 56.400 -0.245 0.000 0.801 346 E CB -0.384 29.251 29.700 -0.109 0.000 0.750 346 E HN 0.224 nan 8.360 nan 0.000 0.452 347 T N 0.705 115.013 114.554 -0.411 0.000 2.833 347 T HA -0.094 4.254 4.350 -0.002 0.000 0.269 347 T C 1.830 176.458 174.700 -0.120 0.000 1.054 347 T CA 0.821 62.734 62.100 -0.311 0.000 1.135 347 T CB -0.198 68.661 68.868 -0.015 0.000 0.869 347 T HN 0.096 nan 8.240 nan 0.000 0.466 348 I N 0.690 121.249 120.570 -0.019 0.000 2.113 348 I HA -0.211 3.958 4.170 -0.002 0.000 0.238 348 I C 2.673 178.872 176.117 0.137 0.000 1.070 348 I CA 0.984 62.358 61.300 0.124 0.000 1.332 348 I CB -0.467 37.499 38.000 -0.056 0.000 1.044 348 I HN 0.329 nan 8.210 nan 0.000 0.402 349 C N -0.045 119.264 119.300 0.014 0.000 2.385 349 C HA -0.278 4.180 4.460 -0.002 0.000 0.275 349 C C 2.848 177.844 174.990 0.011 0.000 1.207 349 C CA 1.368 60.386 59.018 -0.002 0.000 1.760 349 C CB -1.653 26.029 27.740 -0.097 0.000 2.051 349 C HN 0.563 nan 8.230 nan 0.000 0.467 350 H N -0.044 118.889 119.070 -0.227 0.000 2.352 350 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 350 H C 1.973 177.243 175.328 -0.096 0.000 1.097 350 H CA 1.735 57.639 56.048 -0.239 0.000 1.311 350 H CB -0.752 28.768 29.762 -0.403 0.000 1.377 350 H HN 0.575 nan 8.280 nan 0.000 0.504 351 F N -0.076 119.868 119.950 -0.010 0.000 2.134 351 F HA -0.154 4.371 4.527 -0.002 0.000 0.299 351 F C 2.591 178.369 175.800 -0.036 0.000 1.097 351 F CA 0.715 58.651 58.000 -0.106 0.000 1.264 351 F CB -0.192 38.749 39.000 -0.099 0.000 1.001 351 F HN 0.091 nan 8.300 nan 0.000 0.479 352 L N -0.539 120.837 121.223 0.255 0.000 2.275 352 L HA -0.159 4.179 4.340 -0.002 0.000 0.215 352 L C 2.522 179.435 176.870 0.071 0.000 1.119 352 L CA 0.676 55.608 54.840 0.153 0.000 0.790 352 L CB -0.749 41.387 42.059 0.127 0.000 0.919 352 L HN 0.106 nan 8.230 nan 0.000 0.443 353 A N -1.097 121.761 122.820 0.064 0.000 2.121 353 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 353 A C 1.771 179.300 177.584 -0.092 0.000 1.154 353 A CA 1.180 53.192 52.037 -0.042 0.000 0.679 353 A CB -0.559 18.386 19.000 -0.092 0.000 0.795 353 A HN 0.439 nan 8.150 nan 0.000 0.458 354 Y N -0.276 119.993 120.300 -0.051 0.000 2.482 354 Y HA 0.269 4.818 4.550 -0.002 0.000 0.270 354 Y C 0.829 176.683 175.900 -0.077 0.000 1.152 354 Y CA -0.014 58.047 58.100 -0.065 0.000 1.292 354 Y CB 0.342 38.748 38.460 -0.090 0.000 1.070 354 Y HN 0.316 nan 8.280 nan 0.000 0.528 355 L N -1.994 119.260 121.223 0.052 0.000 2.309 355 L HA 0.890 5.229 4.340 -0.002 0.000 0.261 355 L C -0.486 176.373 176.870 -0.018 0.000 1.021 355 L CA -0.825 54.014 54.840 -0.001 0.000 0.823 355 L CB 1.963 43.991 42.059 -0.051 0.000 1.366 355 L HN -0.103 nan 8.230 nan 0.000 0.423 356 S N -1.342 114.342 115.700 -0.026 0.000 2.705 356 S HA 0.884 5.353 4.470 -0.002 0.000 0.280 356 S C 0.241 174.820 174.600 -0.036 0.000 1.174 356 S CA -0.123 58.059 58.200 -0.030 0.000 0.823 356 S CB 1.134 64.322 63.200 -0.020 0.000 1.162 356 S HN 1.970 nan 8.310 nan 0.000 0.487 357 G N 1.380 110.160 108.800 -0.034 0.000 2.651 357 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.315 357 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.315 357 G C 0.629 175.503 174.900 -0.045 0.000 1.258 357 G CA 0.900 45.979 45.100 -0.034 0.000 1.002 357 G HN 0.767 nan 8.290 nan 0.000 0.551 358 E N 0.789 120.962 120.200 -0.045 0.000 2.107 358 E HA -0.005 4.344 4.350 -0.002 0.000 0.191 358 E C 2.692 179.249 176.600 -0.073 0.000 0.982 358 E CA 1.332 57.699 56.400 -0.055 0.000 0.809 358 E CB -0.287 29.383 29.700 -0.049 0.000 0.756 358 E HN 0.660 nan 8.360 nan 0.000 0.459 359 K N 0.755 121.112 120.400 -0.071 0.000 2.057 359 K HA -0.168 4.150 4.320 -0.002 0.000 0.207 359 K C 2.178 178.741 176.600 -0.061 0.000 1.049 359 K CA 1.172 57.409 56.287 -0.084 0.000 0.931 359 K CB -0.075 32.372 32.500 -0.088 0.000 0.714 359 K HN 0.193 nan 8.250 nan 0.000 0.440 360 E N 0.770 120.938 120.200 -0.053 0.000 2.028 360 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 360 E C 2.189 178.735 176.600 -0.089 0.000 0.988 360 E CA 1.335 57.709 56.400 -0.043 0.000 0.799 360 E CB -0.278 29.378 29.700 -0.073 0.000 0.755 360 E HN 0.301 nan 8.360 nan 0.000 0.447 361 G N 2.170 110.908 108.800 -0.102 0.000 2.513 361 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.219 361 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.219 361 G C 1.603 176.437 174.900 -0.110 0.000 1.160 361 G CA 0.949 45.986 45.100 -0.105 0.000 0.767 361 G HN 0.313 nan 8.290 nan 0.000 0.571 362 L N -0.932 120.209 121.223 -0.137 0.000 1.988 362 L HA 0.040 4.378 4.340 -0.002 0.000 0.207 362 L C 2.605 179.290 176.870 -0.308 0.000 1.071 362 L CA 1.650 56.334 54.840 -0.260 0.000 0.744 362 L CB -0.466 41.387 42.059 -0.344 0.000 0.893 362 L HN 0.267 nan 8.230 nan 0.000 0.433 363 F N 1.289 121.026 119.950 -0.356 0.000 2.115 363 F HA -0.335 4.190 4.527 -0.002 0.000 0.300 363 F C 2.464 178.198 175.800 -0.111 0.000 1.092 363 F CA 1.954 59.819 58.000 -0.226 0.000 1.245 363 F CB -0.266 38.616 39.000 -0.197 0.000 0.995 363 F HN -0.004 nan 8.300 nan 0.000 0.481 364 K N -0.580 119.667 120.400 -0.255 0.000 2.032 364 K HA -0.177 4.141 4.320 -0.002 0.000 0.209 364 K C 2.461 179.057 176.600 -0.007 0.000 1.048 364 K CA 1.724 57.775 56.287 -0.394 0.000 0.927 364 K CB -0.516 31.628 32.500 -0.593 0.000 0.712 364 K HN 0.200 nan 8.250 nan 0.000 0.441 365 S N -0.222 115.509 115.700 0.051 0.000 2.371 365 S HA -0.050 4.419 4.470 -0.002 0.000 0.224 365 S C 1.669 176.417 174.600 0.248 0.000 1.029 365 S CA 0.671 58.979 58.200 0.180 0.000 0.978 365 S CB -0.253 63.044 63.200 0.163 0.000 0.833 365 S HN 0.311 nan 8.310 nan 0.000 0.466 366 Y N 0.547 120.844 120.300 -0.006 0.000 2.181 366 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 366 Y C 2.281 178.171 175.900 -0.017 0.000 1.179 366 Y CA 0.434 58.534 58.100 -0.001 0.000 1.179 366 Y CB -0.125 38.340 38.460 0.007 0.000 0.973 366 Y HN 0.229 nan 8.280 nan 0.000 0.519 367 L N -0.118 121.139 121.223 0.057 0.000 2.046 367 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 367 L C 2.027 179.073 176.870 0.294 0.000 1.077 367 L CA 1.601 56.469 54.840 0.047 0.000 0.747 367 L CB -0.763 41.236 42.059 -0.101 0.000 0.896 367 L HN 0.224 nan 8.230 nan 0.000 0.432 368 L N -1.381 120.015 121.223 0.289 0.000 2.179 368 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 368 L C 2.475 179.420 176.870 0.124 0.000 1.096 368 L CA 0.798 55.759 54.840 0.201 0.000 0.779 368 L CB -0.346 41.814 42.059 0.168 0.000 0.922 368 L HN 0.232 nan 8.230 nan 0.000 0.443 369 K N 0.669 121.148 120.400 0.131 0.000 2.057 369 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 369 K C 2.016 178.663 176.600 0.077 0.000 1.049 369 K CA 1.302 57.638 56.287 0.081 0.000 0.931 369 K CB -0.019 32.519 32.500 0.064 0.000 0.714 369 K HN 0.202 nan 8.250 nan 0.000 0.440 370 I N 0.923 121.567 120.570 0.124 0.000 2.252 370 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 370 I C 2.482 178.705 176.117 0.177 0.000 1.102 370 I CA 1.071 62.472 61.300 0.169 0.000 1.385 370 I CB -0.234 37.898 38.000 0.220 0.000 1.064 370 I HN 0.164 nan 8.210 nan 0.000 0.414 371 K N 0.885 121.405 120.400 0.199 0.000 2.057 371 K HA -0.115 4.203 4.320 -0.002 0.000 0.207 371 K C 0.295 176.929 176.600 0.056 0.000 1.049 371 K CA 1.211 57.598 56.287 0.167 0.000 0.931 371 K CB 0.162 32.678 32.500 0.025 0.000 0.714 371 K HN 0.279 nan 8.250 nan 0.000 0.440 372 N N -0.753 117.964 118.700 0.028 0.000 2.328 372 N HA 0.115 4.854 4.740 -0.002 0.000 0.299 372 N C -0.666 174.853 175.510 0.015 0.000 1.179 372 N CA -0.175 52.875 53.050 0.001 0.000 0.793 372 N CB 1.818 40.288 38.487 -0.028 0.000 1.366 372 N HN -0.014 nan 8.380 nan 0.000 0.493 373 T N -1.094 113.462 114.554 0.003 0.000 5.334 373 T HA -0.215 4.134 4.350 -0.002 0.000 0.288 373 T C 0.400 175.098 174.700 -0.005 0.000 1.733 373 T CA 1.690 63.788 62.100 -0.004 0.000 2.925 373 T CB -1.321 67.544 68.868 -0.004 0.000 1.649 373 T HN 0.797 nan 8.240 nan 0.000 1.007 374 K N 0.961 121.369 120.400 0.015 0.000 2.488 374 K HA 0.779 5.098 4.320 -0.002 0.000 0.255 374 K C 0.328 176.933 176.600 0.009 0.000 1.036 374 K CA -1.027 55.272 56.287 0.020 0.000 0.990 374 K CB 0.810 33.355 32.500 0.076 0.000 1.304 374 K HN 0.224 nan 8.250 nan 0.000 0.505 375 L N 0.730 121.961 121.223 0.013 0.000 1.990 375 L HA -0.080 4.259 4.340 -0.002 0.000 0.618 375 L C -1.359 175.508 176.870 -0.004 0.000 1.001 375 L CA 0.285 55.131 54.840 0.010 0.000 1.310 375 L CB -1.007 41.058 42.059 0.010 0.000 2.076 375 L HN 0.964 nan 8.230 nan 0.000 1.017 376 E N 4.771 124.969 120.200 -0.005 0.000 2.413 376 E HA 0.128 4.477 4.350 -0.002 0.000 0.263 376 E C 1.116 177.713 176.600 -0.005 0.000 1.015 376 E CA 0.236 56.630 56.400 -0.010 0.000 0.916 376 E CB 0.726 30.422 29.700 -0.007 0.000 0.947 376 E HN 0.533 nan 8.360 nan 0.000 0.440 377 K N 3.911 124.306 120.400 -0.008 0.000 2.108 377 K HA 0.026 4.344 4.320 -0.002 0.000 0.204 377 K C 1.834 178.433 176.600 -0.001 0.000 1.036 377 K CA 1.348 57.632 56.287 -0.005 0.000 0.965 377 K CB -0.521 31.974 32.500 -0.008 0.000 0.804 377 K HN 0.602 nan 8.250 nan 0.000 0.454 378 I N -1.997 118.572 120.570 -0.001 0.000 3.565 378 I HA 0.209 4.377 4.170 -0.002 0.000 0.287 378 I C 0.105 176.227 176.117 0.008 0.000 1.193 378 I CA -0.391 60.911 61.300 0.003 0.000 1.402 378 I CB -0.269 37.732 38.000 0.001 0.000 1.284 378 I HN -0.113 nan 8.210 nan 0.000 0.454 379 N N 3.135 121.836 118.700 0.003 0.000 2.429 379 N HA 0.192 4.931 4.740 -0.002 0.000 0.271 379 N C 0.073 175.591 175.510 0.014 0.000 1.272 379 N CA 0.139 53.192 53.050 0.005 0.000 0.921 379 N CB 0.711 39.193 38.487 -0.007 0.000 1.128 379 N HN 0.519 nan 8.380 nan 0.000 0.481 380 G N 1.686 110.504 108.800 0.031 0.000 2.531 380 G HA2 0.116 4.075 3.960 -0.002 0.000 0.313 380 G HA3 0.116 4.075 3.960 -0.002 0.000 0.313 380 G C 0.548 175.467 174.900 0.033 0.000 1.238 380 G CA -0.339 44.790 45.100 0.048 0.000 0.994 380 G HN 0.456 nan 8.290 nan 0.000 0.493 381 E N -0.806 119.415 120.200 0.035 0.000 2.160 381 E HA -0.131 4.217 4.350 -0.002 0.000 0.195 381 E C 1.585 178.125 176.600 -0.099 0.000 0.991 381 E CA 1.276 57.659 56.400 -0.027 0.000 0.810 381 E CB -0.193 29.499 29.700 -0.014 0.000 0.742 381 E HN 0.564 nan 8.360 nan 0.000 0.466 382 Y N -0.234 120.063 120.300 -0.004 0.000 2.544 382 Y HA 0.034 4.583 4.550 -0.002 0.000 0.286 382 Y C 1.814 177.711 175.900 -0.005 0.000 1.141 382 Y CA 0.366 58.464 58.100 -0.004 0.000 1.299 382 Y CB 0.260 38.719 38.460 -0.003 0.000 1.030 382 Y HN 0.097 nan 8.280 nan 0.000 0.543 383 L N -0.217 121.061 121.223 0.091 0.000 2.313 383 L HA -0.129 4.210 4.340 -0.002 0.000 0.214 383 L C 1.725 178.597 176.870 0.003 0.000 1.119 383 L CA 1.531 56.400 54.840 0.049 0.000 0.809 383 L CB -0.500 41.578 42.059 0.032 0.000 0.933 383 L HN 0.301 nan 8.230 nan 0.000 0.449 384 I N -0.764 119.785 120.570 -0.035 0.000 2.400 384 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 384 I C 2.245 178.303 176.117 -0.098 0.000 1.109 384 I CA 0.323 61.585 61.300 -0.063 0.000 1.425 384 I CB -0.133 37.825 38.000 -0.070 0.000 1.094 384 I HN 0.132 nan 8.210 nan 0.000 0.425 385 R N 1.476 121.863 120.500 -0.188 0.000 2.303 385 R HA -0.083 4.256 4.340 -0.002 0.000 0.225 385 R C 0.375 176.618 176.300 -0.095 0.000 1.114 385 R CA 0.716 56.683 56.100 -0.222 0.000 1.007 385 R CB -0.046 29.947 30.300 -0.511 0.000 0.861 385 R HN 0.115 nan 8.270 nan 0.000 0.471 386 K N 0.104 120.480 120.400 -0.039 0.000 2.502 386 K HA 0.260 4.579 4.320 -0.002 0.000 0.244 386 K C 0.460 177.052 176.600 -0.014 0.000 1.249 386 K CA 0.554 56.839 56.287 -0.003 0.000 1.193 386 K CB 0.496 33.011 32.500 0.025 0.000 1.674 386 K HN 0.322 nan 8.250 nan 0.000 0.302 387 G N 0.573 109.358 108.800 -0.024 0.000 2.977 387 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.211 387 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.211 387 G C -0.082 174.799 174.900 -0.031 0.000 0.994 387 G CA -0.637 44.450 45.100 -0.023 0.000 0.795 387 G HN 0.393 nan 8.290 nan 0.000 0.518 388 I N 1.106 121.648 120.570 -0.046 0.000 2.731 388 I HA 0.358 4.527 4.170 -0.002 0.000 0.289 388 I C 0.156 176.230 176.117 -0.071 0.000 1.399 388 I CA -0.584 60.685 61.300 -0.051 0.000 1.048 388 I CB 2.228 40.198 38.000 -0.051 0.000 1.345 388 I HN 0.086 nan 8.210 nan 0.000 0.425 389 T N 2.898 117.416 114.554 -0.060 0.000 2.793 389 T HA 0.351 4.700 4.350 -0.002 0.000 0.299 389 T C 0.698 175.355 174.700 -0.071 0.000 1.038 389 T CA -0.076 61.983 62.100 -0.069 0.000 0.948 389 T CB 0.752 69.592 68.868 -0.047 0.000 1.231 389 T HN 0.729 nan 8.240 nan 0.000 0.538 390 S N -0.825 114.835 115.700 -0.066 0.000 2.572 390 S HA 0.411 4.880 4.470 -0.002 0.000 0.262 390 S C 1.008 175.583 174.600 -0.042 0.000 1.375 390 S CA -0.075 58.090 58.200 -0.057 0.000 0.996 390 S CB 0.411 63.586 63.200 -0.042 0.000 0.892 390 S HN 1.139 nan 8.310 nan 0.000 0.562 391 G N 0.098 108.877 108.800 -0.035 0.000 3.611 391 G HA2 0.054 4.012 3.960 -0.002 0.000 0.207 391 G HA3 0.054 4.012 3.960 -0.002 0.000 0.207 391 G C 0.843 175.727 174.900 -0.027 0.000 1.548 391 G CA 0.109 45.188 45.100 -0.035 0.000 0.855 391 G HN 0.618 nan 8.290 nan 0.000 0.804 392 K N 0.273 120.661 120.400 -0.020 0.000 2.148 392 K HA 0.031 4.349 4.320 -0.002 0.000 0.204 392 K C 2.298 178.886 176.600 -0.020 0.000 1.050 392 K CA 1.139 57.416 56.287 -0.016 0.000 0.942 392 K CB -0.139 32.354 32.500 -0.012 0.000 0.724 392 K HN 0.298 nan 8.250 nan 0.000 0.446 393 I N 1.913 122.468 120.570 -0.025 0.000 2.315 393 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 393 I C 2.158 178.256 176.117 -0.032 0.000 1.117 393 I CA 0.890 62.173 61.300 -0.027 0.000 1.404 393 I CB -0.437 37.547 38.000 -0.028 0.000 1.071 393 I HN 0.215 nan 8.210 nan 0.000 0.419 394 I N -1.176 119.371 120.570 -0.039 0.000 2.202 394 I HA -0.032 4.136 4.170 -0.002 0.000 0.242 394 I C 2.538 178.634 176.117 -0.034 0.000 1.091 394 I CA 1.696 62.970 61.300 -0.044 0.000 1.368 394 I CB -1.709 36.254 38.000 -0.062 0.000 1.058 394 I HN 0.188 nan 8.210 nan 0.000 0.410 395 G N 1.132 109.916 108.800 -0.027 0.000 2.476 395 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 395 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 395 G C 1.483 176.371 174.900 -0.020 0.000 1.164 395 G CA 1.114 46.203 45.100 -0.017 0.000 0.768 395 G HN 0.570 nan 8.290 nan 0.000 0.560 396 E N -0.202 119.985 120.200 -0.022 0.000 2.065 396 E HA -0.167 4.182 4.350 -0.002 0.000 0.201 396 E C 2.757 179.336 176.600 -0.035 0.000 1.016 396 E CA 1.453 57.837 56.400 -0.026 0.000 0.818 396 E CB -0.308 29.377 29.700 -0.026 0.000 0.749 396 E HN 0.286 nan 8.360 nan 0.000 0.453 397 V N 1.311 121.204 119.914 -0.035 0.000 2.252 397 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 397 V C 2.297 178.365 176.094 -0.044 0.000 1.056 397 V CA 1.420 63.697 62.300 -0.039 0.000 1.022 397 V CB -0.473 31.328 31.823 -0.037 0.000 0.641 397 V HN 0.270 nan 8.190 nan 0.000 0.445 398 L N -0.229 120.971 121.223 -0.039 0.000 2.042 398 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 398 L C 2.451 179.288 176.870 -0.057 0.000 1.076 398 L CA 2.059 56.876 54.840 -0.039 0.000 0.749 398 L CB -1.356 40.688 42.059 -0.025 0.000 0.893 398 L HN 0.509 nan 8.230 nan 0.000 0.432 399 E N -0.657 119.509 120.200 -0.057 0.000 2.152 399 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 399 E C 1.973 178.501 176.600 -0.121 0.000 0.983 399 E CA 0.586 56.933 56.400 -0.088 0.000 0.818 399 E CB 0.275 29.945 29.700 -0.051 0.000 0.758 399 E HN 0.154 nan 8.360 nan 0.000 0.467 400 K N 0.782 121.127 120.400 -0.092 0.000 2.097 400 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 400 K C 1.992 178.534 176.600 -0.097 0.000 1.049 400 K CA 1.057 57.286 56.287 -0.096 0.000 0.933 400 K CB -0.397 32.060 32.500 -0.071 0.000 0.717 400 K HN 0.299 nan 8.250 nan 0.000 0.442 401 I N -0.421 120.099 120.570 -0.083 0.000 2.202 401 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 401 I C 1.873 177.931 176.117 -0.099 0.000 1.091 401 I CA 1.120 62.374 61.300 -0.076 0.000 1.368 401 I CB -0.099 37.868 38.000 -0.056 0.000 1.058 401 I HN 0.111 nan 8.210 nan 0.000 0.410 402 L N 0.260 121.412 121.223 -0.120 0.000 2.010 402 L HA -0.323 4.016 4.340 -0.002 0.000 0.219 402 L C 2.703 179.444 176.870 -0.216 0.000 1.077 402 L CA 2.276 57.015 54.840 -0.168 0.000 0.773 402 L CB -0.297 41.632 42.059 -0.217 0.000 0.892 402 L HN 0.395 nan 8.230 nan 0.000 0.436 403 M N -0.626 118.830 119.600 -0.240 0.000 2.099 403 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 403 M C 2.148 178.348 176.300 -0.167 0.000 1.067 403 M CA 1.715 56.864 55.300 -0.251 0.000 1.124 403 M CB -0.295 32.156 32.600 -0.248 0.000 1.353 403 M HN -0.013 nan 8.290 nan 0.000 0.410 404 K N -0.312 120.013 120.400 -0.124 0.000 2.103 404 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 404 K C 2.066 178.618 176.600 -0.080 0.000 1.048 404 K CA 1.331 57.567 56.287 -0.084 0.000 0.930 404 K CB -0.403 32.058 32.500 -0.064 0.000 0.716 404 K HN 0.386 nan 8.250 nan 0.000 0.444 405 K N 1.232 121.577 120.400 -0.092 0.000 2.097 405 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 405 K C 2.178 178.724 176.600 -0.090 0.000 1.050 405 K CA 0.573 56.811 56.287 -0.081 0.000 0.938 405 K CB -0.001 32.454 32.500 -0.076 0.000 0.718 405 K HN 0.016 nan 8.250 nan 0.000 0.442 406 L N 1.056 122.202 121.223 -0.128 0.000 2.046 406 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 406 L C 1.620 178.420 176.870 -0.117 0.000 1.077 406 L CA 1.394 56.154 54.840 -0.132 0.000 0.747 406 L CB -0.449 41.497 42.059 -0.189 0.000 0.896 406 L HN 0.313 nan 8.230 nan 0.000 0.432 407 D N 0.113 120.449 120.400 -0.107 0.000 2.144 407 D HA -0.004 4.635 4.640 -0.002 0.000 0.199 407 D C 1.103 177.375 176.300 -0.048 0.000 0.984 407 D CA 1.178 55.134 54.000 -0.074 0.000 0.834 407 D CB -0.226 40.548 40.800 -0.044 0.000 0.955 407 D HN 0.366 nan 8.370 nan 0.000 0.465 408 G N 0.925 109.694 108.800 -0.051 0.000 3.209 408 G HA2 0.008 3.967 3.960 -0.002 0.000 0.686 408 G HA3 0.008 3.967 3.960 -0.002 0.000 0.686 408 G C -1.713 173.171 174.900 -0.027 0.000 1.065 408 G CA -0.752 44.326 45.100 -0.037 0.000 0.812 408 G HN 0.030 nan 8.290 nan 0.000 0.573 409 D N 1.576 121.960 120.400 -0.028 0.000 2.686 409 D HA 0.510 5.149 4.640 -0.002 0.000 0.249 409 D C 0.984 177.272 176.300 -0.020 0.000 1.260 409 D CA 0.207 54.195 54.000 -0.021 0.000 0.910 409 D CB 1.697 42.483 40.800 -0.023 0.000 1.323 409 D HN 0.398 nan 8.370 nan 0.000 0.561 410 T N 0.994 115.539 114.554 -0.014 0.000 2.995 410 T HA -0.051 4.298 4.350 -0.002 0.000 0.269 410 T C 1.011 175.704 174.700 -0.012 0.000 1.091 410 T CA 1.276 63.369 62.100 -0.012 0.000 1.128 410 T CB 0.184 69.047 68.868 -0.008 0.000 0.891 410 T HN 0.155 nan 8.240 nan 0.000 0.492 411 R N 0.543 121.035 120.500 -0.012 0.000 1.734 411 R HA 0.549 4.887 4.340 -0.002 0.000 0.117 411 R C -0.283 176.009 176.300 -0.014 0.000 1.243 411 R CA -0.359 55.734 56.100 -0.011 0.000 1.776 411 R CB -0.343 29.951 30.300 -0.009 0.000 1.324 411 R HN 0.295 nan 8.270 nan 0.000 0.640 412 D N -1.783 118.609 120.400 -0.013 0.000 2.809 412 D HA 0.080 4.719 4.640 -0.002 0.000 0.336 412 D C -0.956 175.336 176.300 -0.013 0.000 1.367 412 D CA -0.328 53.663 54.000 -0.014 0.000 0.815 412 D CB 0.326 41.118 40.800 -0.013 0.000 1.381 412 D HN 0.365 nan 8.370 nan 0.000 0.471 413 E N -0.442 119.749 120.200 -0.014 0.000 2.879 413 E HA -0.282 4.067 4.350 -0.002 0.000 0.264 413 E C 0.589 177.182 176.600 -0.012 0.000 1.161 413 E CA 1.795 58.188 56.400 -0.012 0.000 0.743 413 E CB -0.331 29.364 29.700 -0.009 0.000 1.359 413 E HN 0.445 nan 8.360 nan 0.000 0.446 414 E N -0.692 119.501 120.200 -0.013 0.000 2.244 414 E HA -0.014 4.335 4.350 -0.002 0.000 0.196 414 E C 1.755 178.346 176.600 -0.016 0.000 0.939 414 E CA 0.375 56.767 56.400 -0.013 0.000 0.884 414 E CB -0.065 29.628 29.700 -0.011 0.000 0.850 414 E HN 0.337 nan 8.360 nan 0.000 0.481 415 E N 1.294 121.483 120.200 -0.019 0.000 2.118 415 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 415 E C 2.084 178.669 176.600 -0.025 0.000 0.992 415 E CA 0.732 57.117 56.400 -0.024 0.000 0.804 415 E CB 0.078 29.761 29.700 -0.029 0.000 0.741 415 E HN 0.123 nan 8.360 nan 0.000 0.458 416 I N 1.018 121.574 120.570 -0.023 0.000 2.202 416 I HA -0.253 3.915 4.170 -0.002 0.000 0.242 416 I C 2.078 178.182 176.117 -0.021 0.000 1.091 416 I CA 1.294 62.580 61.300 -0.024 0.000 1.368 416 I CB -0.556 37.431 38.000 -0.021 0.000 1.058 416 I HN 0.260 nan 8.210 nan 0.000 0.410 417 L N -0.045 121.167 121.223 -0.017 0.000 2.083 417 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 417 L C 2.486 179.347 176.870 -0.016 0.000 1.083 417 L CA 1.343 56.173 54.840 -0.015 0.000 0.752 417 L CB -0.873 41.178 42.059 -0.012 0.000 0.899 417 L HN 0.274 nan 8.230 nan 0.000 0.433 418 E N 0.195 120.385 120.200 -0.016 0.000 2.077 418 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 418 E C 1.876 178.466 176.600 -0.018 0.000 0.989 418 E CA 1.105 57.495 56.400 -0.016 0.000 0.800 418 E CB 0.228 29.918 29.700 -0.017 0.000 0.746 418 E HN 0.437 nan 8.360 nan 0.000 0.452 419 E N -0.278 119.909 120.200 -0.022 0.000 2.447 419 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 419 E C 2.100 178.686 176.600 -0.023 0.000 1.028 419 E CA 0.531 56.916 56.400 -0.025 0.000 0.876 419 E CB 0.546 30.227 29.700 -0.033 0.000 0.885 419 E HN 0.296 nan 8.360 nan 0.000 0.500 420 V N -1.491 118.410 119.914 -0.021 0.000 2.719 420 V HA -0.095 4.024 4.120 -0.002 0.000 0.252 420 V C 2.083 178.167 176.094 -0.016 0.000 1.065 420 V CA 0.594 62.882 62.300 -0.020 0.000 1.086 420 V CB -0.557 31.254 31.823 -0.020 0.000 0.700 420 V HN 0.015 nan 8.190 nan 0.000 0.467 421 L N 1.562 122.776 121.223 -0.015 0.000 2.046 421 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 421 L C 2.909 179.772 176.870 -0.012 0.000 1.077 421 L CA 2.208 57.041 54.840 -0.012 0.000 0.747 421 L CB -1.430 40.622 42.059 -0.011 0.000 0.896 421 L HN 0.361 nan 8.230 nan 0.000 0.432 422 A N -1.479 121.333 122.820 -0.014 0.000 1.908 422 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 422 A C 2.589 180.165 177.584 -0.013 0.000 1.181 422 A CA 2.002 54.032 52.037 -0.013 0.000 0.627 422 A CB -0.972 18.018 19.000 -0.016 0.000 0.818 422 A HN 0.429 nan 8.150 nan 0.000 0.445 423 S N -1.502 114.189 115.700 -0.016 0.000 2.442 423 S HA -0.003 4.466 4.470 -0.002 0.000 0.236 423 S C 0.718 175.311 174.600 -0.012 0.000 1.007 423 S CA 0.647 58.837 58.200 -0.016 0.000 0.965 423 S CB -0.531 62.658 63.200 -0.018 0.000 0.773 423 S HN 0.228 nan 8.310 nan 0.000 0.504 424 L N 0.000 121.216 121.223 -0.011 0.000 2.949 424 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 424 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 424 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502