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 3d8x_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHNKVTIIGS GPAAHTAAIY LARAEIKPIL YEGMMANGIA AGGQLTTTTE DATA SEQUENCE IENFPGFPDG LTGSELMDRM REQSTKFGTE IITETVSKVD LSSKPFKLWT DATA SEQUENCE EFNEDAEPVT TDAIILATGA SAKRMHLPGE ETYWQKGISA CAVCDGAVPI DATA SEQUENCE FRNKPLAVIG GGDSACEEAQ FLTKYGSKVF MLVRKDHLRA STIMQKRAEK DATA SEQUENCE NEKIEILYNT VALEAKGDGK LLNALRIKNT KKNEETDLPV SGLFYAIGHT DATA SEQUENCE PATKIVAGQV DTDEAGYIKT VPGSSLTSVP GFFAAGDVQD SKYRQAITSA DATA SEQUENCE GSGCMAALDA EKYLTSLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.157 176.094 0.105 0.000 1.182 2 V CA 0.000 62.336 62.300 0.060 0.000 1.235 2 V CB 0.000 31.846 31.823 0.038 0.000 1.184 3 H N 4.443 123.515 119.070 0.004 0.000 2.840 3 H HA 0.573 5.126 4.556 -0.004 0.000 0.340 3 H C -1.120 174.218 175.328 0.016 0.000 1.004 3 H CA -0.363 55.689 56.048 0.006 0.000 1.288 3 H CB 2.059 31.821 29.762 -0.000 0.000 1.607 3 H HN 0.798 nan 8.280 nan 0.000 0.522 4 N N 3.225 121.615 118.700 -0.518 0.000 2.443 4 N HA 0.202 4.940 4.740 -0.004 0.000 0.293 4 N C 0.730 175.954 175.510 -0.476 0.000 1.159 4 N CA -0.892 51.940 53.050 -0.364 0.000 0.904 4 N CB 2.382 40.783 38.487 -0.143 0.000 1.214 4 N HN 0.493 nan 8.380 nan 0.000 0.513 5 K N -0.042 120.239 120.400 -0.198 0.000 2.044 5 K HA 0.070 4.387 4.320 -0.004 0.000 0.204 5 K C 0.026 176.620 176.600 -0.010 0.000 1.049 5 K CA 0.894 57.133 56.287 -0.081 0.000 0.945 5 K CB 0.248 32.740 32.500 -0.012 0.000 0.724 5 K HN 0.277 nan 8.250 nan 0.000 0.440 6 V N 0.552 120.464 119.914 -0.003 0.000 2.888 6 V HA 0.307 4.424 4.120 -0.004 0.000 0.309 6 V C -1.628 174.489 176.094 0.039 0.000 1.114 6 V CA -0.540 61.789 62.300 0.048 0.000 0.940 6 V CB 2.211 34.061 31.823 0.045 0.000 1.021 6 V HN 0.131 nan 8.190 nan 0.000 0.426 7 T N 7.065 121.669 114.554 0.083 0.000 2.881 7 T HA 0.624 4.971 4.350 -0.004 0.000 0.291 7 T C -0.814 173.949 174.700 0.105 0.000 0.990 7 T CA -0.308 61.855 62.100 0.104 0.000 0.976 7 T CB 0.555 69.526 68.868 0.172 0.000 0.970 7 T HN 0.556 nan 8.240 nan 0.000 0.438 8 I N 6.091 126.706 120.570 0.074 0.000 2.342 8 I HA 0.426 4.593 4.170 -0.004 0.000 0.291 8 I C 0.029 176.208 176.117 0.105 0.000 1.010 8 I CA -0.566 60.762 61.300 0.047 0.000 1.308 8 I CB 1.238 39.229 38.000 -0.014 0.000 1.400 8 I HN 0.551 nan 8.210 nan 0.000 0.488 9 I N 6.366 126.985 120.570 0.082 0.000 2.330 9 I HA 0.705 4.872 4.170 -0.004 0.000 0.286 9 I C 0.511 176.662 176.117 0.058 0.000 1.025 9 I CA -0.192 61.167 61.300 0.098 0.000 1.197 9 I CB 0.846 38.884 38.000 0.064 0.000 1.358 9 I HN 0.818 nan 8.210 nan 0.000 0.467 10 G N 3.351 112.189 108.800 0.063 0.000 2.347 10 G HA2 0.066 4.024 3.960 -0.004 0.000 0.321 10 G HA3 0.066 4.024 3.960 -0.004 0.000 0.321 10 G C -0.380 174.540 174.900 0.032 0.000 1.412 10 G CA -0.069 45.059 45.100 0.048 0.000 0.990 10 G HN 0.443 nan 8.290 nan 0.000 0.637 11 S N -0.845 114.898 115.700 0.072 0.000 2.893 11 S HA 0.513 4.981 4.470 -0.004 0.000 0.258 11 S C 1.123 175.867 174.600 0.240 0.000 1.034 11 S CA 1.226 59.505 58.200 0.131 0.000 1.167 11 S CB -0.420 62.862 63.200 0.137 0.000 1.137 11 S HN 1.849 nan 8.310 nan 0.000 0.650 12 G N 1.854 110.759 108.800 0.175 0.000 2.510 12 G HA2 0.455 4.412 3.960 -0.004 0.000 0.280 12 G HA3 0.455 4.412 3.960 -0.004 0.000 0.280 12 G C -1.811 173.211 174.900 0.204 0.000 1.386 12 G CA -1.214 43.985 45.100 0.165 0.000 1.047 12 G HN 0.163 nan 8.290 nan 0.000 0.527 13 P HA -0.074 nan 4.420 nan 0.000 0.218 13 P C 1.886 179.292 177.300 0.177 0.000 1.148 13 P CA 1.941 65.132 63.100 0.152 0.000 0.822 13 P CB 0.119 31.912 31.700 0.156 0.000 0.784 14 A N 0.358 123.264 122.820 0.142 0.000 1.841 14 A HA -0.081 4.236 4.320 -0.004 0.000 0.214 14 A C 2.385 180.024 177.584 0.091 0.000 1.195 14 A CA 2.182 54.283 52.037 0.106 0.000 0.611 14 A CB -1.668 17.380 19.000 0.080 0.000 0.835 14 A HN 0.176 nan 8.150 nan 0.000 0.443 15 A N -1.087 121.776 122.820 0.072 0.000 1.892 15 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 15 A C 2.099 179.660 177.584 -0.037 0.000 1.188 15 A CA 1.887 53.922 52.037 -0.004 0.000 0.631 15 A CB -1.075 17.898 19.000 -0.045 0.000 0.822 15 A HN 0.711 nan 8.150 nan 0.000 0.447 16 H N -0.967 118.142 119.070 0.065 0.000 2.428 16 H HA -0.052 4.501 4.556 -0.005 0.000 0.296 16 H C 2.286 177.679 175.328 0.109 0.000 1.062 16 H CA 1.745 57.838 56.048 0.074 0.000 1.350 16 H CB -0.236 29.560 29.762 0.058 0.000 1.403 16 H HN 0.508 nan 8.280 nan 0.000 0.533 17 T N 0.879 115.573 114.554 0.235 0.000 2.737 17 T HA -0.085 4.263 4.350 -0.004 0.000 0.265 17 T C 2.376 177.226 174.700 0.251 0.000 1.038 17 T CA 1.078 63.329 62.100 0.251 0.000 1.144 17 T CB -0.391 68.614 68.868 0.229 0.000 0.866 17 T HN 0.402 nan 8.240 nan 0.000 0.434 18 A N 1.722 124.622 122.820 0.132 0.000 1.892 18 A HA 0.000 4.318 4.320 -0.004 0.000 0.218 18 A C 2.659 180.299 177.584 0.093 0.000 1.188 18 A CA 2.142 54.222 52.037 0.072 0.000 0.631 18 A CB -1.246 17.756 19.000 0.003 0.000 0.822 18 A HN 0.526 nan 8.150 nan 0.000 0.447 19 A N -0.253 122.608 122.820 0.067 0.000 1.877 19 A HA -0.108 4.209 4.320 -0.004 0.000 0.216 19 A C 2.124 179.765 177.584 0.095 0.000 1.186 19 A CA 1.585 53.652 52.037 0.051 0.000 0.620 19 A CB -0.665 18.331 19.000 -0.007 0.000 0.822 19 A HN 0.502 nan 8.150 nan 0.000 0.443 20 I N -1.991 118.662 120.570 0.137 0.000 2.194 20 I HA -0.327 3.840 4.170 -0.004 0.000 0.246 20 I C 2.399 178.448 176.117 -0.113 0.000 1.093 20 I CA 1.658 63.004 61.300 0.077 0.000 1.355 20 I CB -0.351 37.697 38.000 0.081 0.000 1.046 20 I HN 0.438 nan 8.210 nan 0.000 0.413 21 Y N 0.174 120.439 120.300 -0.058 0.000 2.184 21 Y HA -0.153 4.394 4.550 -0.006 0.000 0.290 21 Y C 2.338 178.187 175.900 -0.087 0.000 1.129 21 Y CA 1.283 59.326 58.100 -0.095 0.000 1.144 21 Y CB -0.312 38.105 38.460 -0.072 0.000 0.995 21 Y HN 0.019 nan 8.280 nan 0.000 0.513 22 L N -0.956 120.325 121.223 0.096 0.000 2.083 22 L HA -0.215 4.122 4.340 -0.004 0.000 0.209 22 L C 2.633 179.511 176.870 0.012 0.000 1.083 22 L CA 1.080 55.941 54.840 0.036 0.000 0.752 22 L CB -0.802 41.269 42.059 0.021 0.000 0.899 22 L HN 0.203 nan 8.230 nan 0.000 0.433 23 A N 0.021 122.852 122.820 0.017 0.000 1.898 23 A HA -0.227 4.091 4.320 -0.004 0.000 0.216 23 A C 2.433 180.021 177.584 0.007 0.000 1.181 23 A CA 1.687 53.746 52.037 0.037 0.000 0.620 23 A CB -0.495 18.567 19.000 0.105 0.000 0.819 23 A HN 0.303 nan 8.150 nan 0.000 0.442 24 R N -0.513 119.925 120.500 -0.103 0.000 2.115 24 R HA 0.024 4.361 4.340 -0.004 0.000 0.230 24 R C 1.818 178.057 176.300 -0.101 0.000 1.111 24 R CA 1.027 57.008 56.100 -0.198 0.000 0.976 24 R CB -0.293 29.711 30.300 -0.492 0.000 0.870 24 R HN 0.423 nan 8.270 nan 0.000 0.445 25 A N 0.716 123.501 122.820 -0.059 0.000 2.261 25 A HA 0.016 4.333 4.320 -0.004 0.000 0.208 25 A C -0.114 177.463 177.584 -0.012 0.000 1.223 25 A CA 0.366 52.388 52.037 -0.025 0.000 0.833 25 A CB -0.039 18.960 19.000 -0.001 0.000 0.830 25 A HN 0.409 nan 8.150 nan 0.000 0.483 26 E N -1.880 118.315 120.200 -0.008 0.000 2.722 26 E HA -0.230 4.117 4.350 -0.004 0.000 0.265 26 E C 0.554 177.157 176.600 0.005 0.000 1.081 26 E CA 1.036 57.438 56.400 0.004 0.000 0.781 26 E CB -2.107 27.595 29.700 0.003 0.000 1.372 26 E HN 0.805 nan 8.360 nan 0.000 0.423 27 I N -0.152 120.421 120.570 0.005 0.000 3.728 27 I HA -0.017 4.151 4.170 -0.004 0.000 0.307 27 I C 0.596 176.714 176.117 0.002 0.000 1.276 27 I CA 0.079 61.381 61.300 0.004 0.000 1.285 27 I CB 0.034 38.036 38.000 0.004 0.000 1.038 27 I HN 0.006 nan 8.210 nan 0.000 0.445 28 K N 1.021 121.424 120.400 0.005 0.000 3.939 28 K HA -0.136 4.182 4.320 -0.004 0.000 0.281 28 K C -2.388 174.204 176.600 -0.012 0.000 0.981 28 K CA -0.224 56.063 56.287 -0.001 0.000 0.833 28 K CB -1.297 31.201 32.500 -0.003 0.000 1.501 28 K HN 0.238 nan 8.250 nan 0.000 0.445 29 P HA 0.211 nan 4.420 nan 0.000 0.278 29 P C -0.282 176.991 177.300 -0.045 0.000 1.238 29 P CA -0.341 62.748 63.100 -0.020 0.000 0.794 29 P CB 0.760 32.454 31.700 -0.011 0.000 0.955 30 I N 2.603 123.137 120.570 -0.060 0.000 2.354 30 I HA 0.316 4.483 4.170 -0.004 0.000 0.292 30 I C 0.233 176.264 176.117 -0.143 0.000 0.989 30 I CA -0.446 60.774 61.300 -0.133 0.000 1.188 30 I CB 1.242 39.142 38.000 -0.167 0.000 1.342 30 I HN 0.233 nan 8.210 nan 0.000 0.457 31 L N 7.357 128.460 121.223 -0.200 0.000 2.305 31 L HA 0.511 4.848 4.340 -0.004 0.000 0.284 31 L C -1.387 175.353 176.870 -0.217 0.000 1.013 31 L CA -0.493 54.255 54.840 -0.153 0.000 0.819 31 L CB 0.579 42.536 42.059 -0.170 0.000 1.227 31 L HN 0.430 nan 8.230 nan 0.000 0.417 32 Y N 3.778 124.058 120.300 -0.033 0.000 2.477 32 Y HA 0.129 4.676 4.550 -0.005 0.000 0.349 32 Y C 1.280 177.171 175.900 -0.015 0.000 0.977 32 Y CA -0.280 57.811 58.100 -0.015 0.000 1.214 32 Y CB 0.921 39.378 38.460 -0.006 0.000 1.124 32 Y HN 0.680 nan 8.280 nan 0.000 0.521 33 E N 2.331 122.593 120.200 0.103 0.000 2.478 33 E HA 0.294 4.641 4.350 -0.004 0.000 0.194 33 E C 0.756 177.411 176.600 0.093 0.000 1.045 33 E CA 0.340 56.791 56.400 0.085 0.000 0.868 33 E CB 0.246 29.995 29.700 0.083 0.000 0.885 33 E HN 0.740 nan 8.360 nan 0.000 0.505 34 G N 1.446 110.312 108.800 0.110 0.000 2.716 34 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.686 34 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.686 34 G C -0.658 174.279 174.900 0.063 0.000 1.337 34 G CA -0.164 44.981 45.100 0.076 0.000 0.829 34 G HN 0.200 nan 8.290 nan 0.000 0.599 35 M N 3.775 123.403 119.600 0.047 0.000 2.208 35 M HA 0.651 5.128 4.480 -0.004 0.000 0.352 35 M C 0.909 177.229 176.300 0.033 0.000 1.137 35 M CA -0.817 54.511 55.300 0.046 0.000 1.091 35 M CB 0.088 32.724 32.600 0.059 0.000 1.309 35 M HN 0.969 nan 8.290 nan 0.000 0.408 36 M N 1.999 121.617 119.600 0.030 0.000 2.393 36 M HA -0.199 4.278 4.480 -0.004 0.000 0.201 36 M C 0.064 176.369 176.300 0.009 0.000 0.403 36 M CA 0.949 56.260 55.300 0.019 0.000 0.471 36 M CB -2.942 29.668 32.600 0.017 0.000 1.669 36 M HN 0.787 nan 8.290 nan 0.000 0.864 37 A N 0.997 123.822 122.820 0.010 0.000 2.565 37 A HA 0.293 4.610 4.320 -0.004 0.000 0.237 37 A C 1.336 178.918 177.584 -0.004 0.000 1.053 37 A CA 0.751 52.787 52.037 -0.003 0.000 0.755 37 A CB 0.014 19.017 19.000 0.004 0.000 0.980 37 A HN 0.706 nan 8.150 nan 0.000 0.506 38 N N 0.432 119.122 118.700 -0.015 0.000 2.686 38 N HA -0.235 4.502 4.740 -0.004 0.000 0.249 38 N C 0.946 176.446 175.510 -0.017 0.000 1.082 38 N CA 2.752 55.791 53.050 -0.017 0.000 0.725 38 N CB -1.451 37.027 38.487 -0.015 0.000 1.009 38 N HN 2.058 nan 8.380 nan 0.000 0.545 39 G N -1.733 107.056 108.800 -0.018 0.000 2.148 39 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.254 39 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.254 39 G C -0.013 174.873 174.900 -0.023 0.000 0.981 39 G CA 0.431 45.514 45.100 -0.028 0.000 0.670 39 G HN 0.514 nan 8.290 nan 0.000 0.528 40 I N 0.742 121.309 120.570 -0.005 0.000 2.466 40 I HA 0.634 4.802 4.170 -0.004 0.000 0.289 40 I C 0.788 176.917 176.117 0.019 0.000 1.026 40 I CA -0.741 60.563 61.300 0.008 0.000 1.078 40 I CB 1.877 39.889 38.000 0.020 0.000 1.249 40 I HN 0.251 nan 8.210 nan 0.000 0.429 41 A N 4.489 127.322 122.820 0.021 0.000 2.429 41 A HA 0.611 4.928 4.320 -0.004 0.000 0.242 41 A C 0.647 178.256 177.584 0.040 0.000 1.088 41 A CA -0.136 51.917 52.037 0.028 0.000 0.784 41 A CB 0.207 19.221 19.000 0.023 0.000 1.038 41 A HN 0.884 nan 8.150 nan 0.000 0.501 42 A N -0.457 122.391 122.820 0.046 0.000 2.566 42 A HA 0.460 4.778 4.320 -0.004 0.000 0.245 42 A C 1.503 179.124 177.584 0.061 0.000 1.056 42 A CA 1.051 53.127 52.037 0.066 0.000 0.757 42 A CB -0.911 18.130 19.000 0.069 0.000 0.979 42 A HN 2.685 nan 8.150 nan 0.000 0.508 43 G N 1.147 109.998 108.800 0.086 0.000 2.428 43 G HA2 0.395 4.352 3.960 -0.004 0.000 0.199 43 G HA3 0.395 4.352 3.960 -0.004 0.000 0.199 43 G C 1.479 176.414 174.900 0.059 0.000 1.005 43 G CA 0.695 45.826 45.100 0.052 0.000 0.671 43 G HN 3.063 nan 8.290 nan 0.000 0.485 44 G N -0.461 108.378 108.800 0.065 0.000 2.548 44 G HA2 -0.024 3.933 3.960 -0.004 0.000 0.208 44 G HA3 -0.024 3.933 3.960 -0.004 0.000 0.208 44 G C 0.454 175.396 174.900 0.070 0.000 1.308 44 G CA 0.774 45.916 45.100 0.071 0.000 0.924 44 G HN 0.803 nan 8.290 nan 0.000 0.540 45 Q N -0.971 118.881 119.800 0.087 0.000 2.135 45 Q HA -0.094 4.244 4.340 -0.004 0.000 0.204 45 Q C 2.864 178.934 176.000 0.116 0.000 0.981 45 Q CA 1.629 57.498 55.803 0.110 0.000 0.856 45 Q CB -0.196 28.621 28.738 0.133 0.000 0.902 45 Q HN 0.453 nan 8.270 nan 0.000 0.425 46 L N 0.156 121.430 121.223 0.085 0.000 2.189 46 L HA -0.199 4.139 4.340 -0.004 0.000 0.214 46 L C 2.311 179.211 176.870 0.049 0.000 1.097 46 L CA 1.718 56.591 54.840 0.056 0.000 0.764 46 L CB -1.142 40.919 42.059 0.002 0.000 0.900 46 L HN 0.177 nan 8.230 nan 0.000 0.436 47 T N -1.492 113.093 114.554 0.051 0.000 2.849 47 T HA -0.166 4.182 4.350 -0.004 0.000 0.270 47 T C 1.707 176.461 174.700 0.091 0.000 1.066 47 T CA 1.768 63.897 62.100 0.048 0.000 1.130 47 T CB -0.093 68.799 68.868 0.040 0.000 0.864 47 T HN 0.655 nan 8.240 nan 0.000 0.481 48 T N -1.665 112.978 114.554 0.149 0.000 3.060 48 T HA 0.167 4.514 4.350 -0.004 0.000 0.249 48 T C 1.063 175.973 174.700 0.350 0.000 1.079 48 T CA 0.236 62.498 62.100 0.271 0.000 1.013 48 T CB 0.004 69.050 68.868 0.297 0.000 0.975 48 T HN 0.219 nan 8.240 nan 0.000 0.518 49 T N 0.268 114.938 114.554 0.194 0.000 2.788 49 T HA 0.394 4.742 4.350 -0.004 0.000 0.280 49 T C 1.101 175.821 174.700 0.032 0.000 0.984 49 T CA 0.153 62.310 62.100 0.096 0.000 0.972 49 T CB 1.283 70.192 68.868 0.068 0.000 1.039 49 T HN 0.235 nan 8.240 nan 0.000 0.530 50 T N 0.135 114.670 114.554 -0.031 0.000 3.401 50 T HA 0.250 4.597 4.350 -0.004 0.000 0.225 50 T C 0.064 174.744 174.700 -0.034 0.000 0.961 50 T CA 0.296 62.372 62.100 -0.041 0.000 1.429 50 T CB -0.345 68.474 68.868 -0.081 0.000 1.213 50 T HN 0.703 nan 8.240 nan 0.000 0.440 51 E N 0.555 120.734 120.200 -0.036 0.000 2.187 51 E HA 0.467 4.815 4.350 -0.004 0.000 0.268 51 E C -1.262 175.333 176.600 -0.008 0.000 0.896 51 E CA -0.624 55.759 56.400 -0.028 0.000 0.766 51 E CB 1.361 31.046 29.700 -0.025 0.000 1.142 51 E HN 0.477 nan 8.360 nan 0.000 0.408 52 I N 4.506 125.068 120.570 -0.013 0.000 2.312 52 I HA 0.203 4.370 4.170 -0.004 0.000 0.290 52 I C 0.094 176.245 176.117 0.056 0.000 1.008 52 I CA -0.068 61.246 61.300 0.023 0.000 1.226 52 I CB 0.774 38.779 38.000 0.008 0.000 1.371 52 I HN 0.767 nan 8.210 nan 0.000 0.468 53 E N 4.209 124.461 120.200 0.087 0.000 2.431 53 E HA -0.004 4.343 4.350 -0.004 0.000 0.200 53 E C 0.348 177.033 176.600 0.141 0.000 0.995 53 E CA 0.135 56.598 56.400 0.104 0.000 0.915 53 E CB 0.267 30.014 29.700 0.078 0.000 0.930 53 E HN 0.741 nan 8.360 nan 0.000 0.496 54 N N 0.185 118.977 118.700 0.154 0.000 2.238 54 N HA -0.011 4.726 4.740 -0.004 0.000 0.222 54 N C -0.508 175.106 175.510 0.173 0.000 1.133 54 N CA -0.332 52.805 53.050 0.146 0.000 0.854 54 N CB -0.350 38.208 38.487 0.118 0.000 1.041 54 N HN -0.064 nan 8.380 nan 0.000 0.510 55 F N 3.388 123.404 119.950 0.110 0.000 2.421 55 F HA 0.397 4.927 4.527 0.004 0.000 0.358 55 F C -1.961 173.986 175.800 0.245 0.000 1.115 55 F CA -2.292 55.799 58.000 0.152 0.000 1.160 55 F CB 0.755 39.824 39.000 0.114 0.000 1.123 55 F HN -0.044 nan 8.300 nan 0.000 0.508 56 P HA 0.225 nan 4.420 nan 0.000 0.267 56 P C 0.330 177.687 177.300 0.094 0.000 1.205 56 P CA 0.468 63.570 63.100 0.005 0.000 0.765 56 P CB 1.043 32.664 31.700 -0.132 0.000 0.828 57 G N 1.624 110.430 108.800 0.010 0.000 2.175 57 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.182 57 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.182 57 G C -0.245 174.303 174.900 -0.588 0.000 1.003 57 G CA -0.597 44.346 45.100 -0.261 0.000 0.666 57 G HN 0.416 nan 8.290 nan 0.000 0.506 58 F N 1.083 121.098 119.950 0.109 0.000 2.584 58 F HA 0.367 4.892 4.527 -0.004 0.000 0.328 58 F C -0.862 174.978 175.800 0.067 0.000 1.407 58 F CA -1.444 56.611 58.000 0.091 0.000 1.145 58 F CB 1.584 40.654 39.000 0.117 0.000 1.440 58 F HN -0.071 nan 8.300 nan 0.000 0.580 59 P HA -0.159 nan 4.420 nan 0.000 0.219 59 P C 0.731 178.093 177.300 0.103 0.000 1.146 59 P CA 1.462 64.620 63.100 0.097 0.000 0.808 59 P CB 0.486 32.215 31.700 0.048 0.000 0.779 60 D N -0.647 119.826 120.400 0.122 0.000 2.333 60 D HA 0.155 4.792 4.640 -0.004 0.000 0.208 60 D C 1.341 177.698 176.300 0.095 0.000 0.984 60 D CA 1.102 55.158 54.000 0.094 0.000 0.873 60 D CB 0.374 41.226 40.800 0.086 0.000 0.935 60 D HN 0.199 nan 8.370 nan 0.000 0.521 61 G N 0.974 109.856 108.800 0.137 0.000 2.710 61 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.668 61 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.668 61 G C -0.773 174.154 174.900 0.044 0.000 1.320 61 G CA -0.330 44.825 45.100 0.091 0.000 0.860 61 G HN 0.484 nan 8.290 nan 0.000 0.538 62 L N -3.608 117.597 121.223 -0.031 0.000 3.002 62 L HA 0.806 5.143 4.340 -0.004 0.000 0.267 62 L C 0.139 176.947 176.870 -0.103 0.000 0.997 62 L CA -0.474 54.312 54.840 -0.090 0.000 0.961 62 L CB 1.351 43.287 42.059 -0.204 0.000 1.502 62 L HN 1.934 nan 8.230 nan 0.000 0.408 63 T N -1.327 113.170 114.554 -0.096 0.000 2.898 63 T HA 0.391 4.738 4.350 -0.004 0.000 0.301 63 T C 1.279 175.910 174.700 -0.115 0.000 1.049 63 T CA 0.206 62.257 62.100 -0.081 0.000 1.095 63 T CB 1.270 70.104 68.868 -0.057 0.000 0.976 63 T HN 1.036 nan 8.240 nan 0.000 0.539 64 G N 1.243 109.995 108.800 -0.080 0.000 2.442 64 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.219 64 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.219 64 G C 1.712 176.548 174.900 -0.106 0.000 1.141 64 G CA 0.824 45.871 45.100 -0.088 0.000 0.763 64 G HN 0.726 nan 8.290 nan 0.000 0.554 65 S N 0.378 116.033 115.700 -0.074 0.000 2.357 65 S HA -0.042 4.425 4.470 -0.004 0.000 0.221 65 S C 2.098 176.636 174.600 -0.104 0.000 1.031 65 S CA 1.204 59.360 58.200 -0.073 0.000 0.982 65 S CB -0.221 62.955 63.200 -0.039 0.000 0.853 65 S HN 0.565 nan 8.310 nan 0.000 0.458 66 E N 0.720 120.854 120.200 -0.110 0.000 2.097 66 E HA -0.197 4.150 4.350 -0.004 0.000 0.196 66 E C 2.050 178.537 176.600 -0.189 0.000 1.000 66 E CA 1.126 57.450 56.400 -0.126 0.000 0.804 66 E CB -0.249 29.383 29.700 -0.113 0.000 0.740 66 E HN 0.264 nan 8.360 nan 0.000 0.454 67 L N 0.228 121.290 121.223 -0.269 0.000 2.027 67 L HA -0.153 4.184 4.340 -0.004 0.000 0.206 67 L C 2.037 178.725 176.870 -0.303 0.000 1.074 67 L CA 1.607 56.216 54.840 -0.385 0.000 0.745 67 L CB -0.100 41.646 42.059 -0.523 0.000 0.898 67 L HN 0.128 nan 8.230 nan 0.000 0.433 68 M N -1.076 118.378 119.600 -0.243 0.000 2.492 68 M HA -0.060 4.417 4.480 -0.004 0.000 0.262 68 M C 1.616 177.777 176.300 -0.230 0.000 1.090 68 M CA 0.787 55.943 55.300 -0.239 0.000 1.110 68 M CB -1.125 31.373 32.600 -0.169 0.000 1.407 68 M HN 0.229 nan 8.290 nan 0.000 0.470 69 D N 0.361 120.661 120.400 -0.165 0.000 2.144 69 D HA -0.079 4.559 4.640 -0.004 0.000 0.200 69 D C 2.167 178.390 176.300 -0.127 0.000 0.978 69 D CA 0.980 54.904 54.000 -0.126 0.000 0.833 69 D CB 0.033 40.780 40.800 -0.089 0.000 0.961 69 D HN 0.333 nan 8.370 nan 0.000 0.470 70 R N -0.343 120.076 120.500 -0.135 0.000 2.073 70 R HA 0.092 4.429 4.340 -0.004 0.000 0.229 70 R C 2.470 178.712 176.300 -0.097 0.000 1.120 70 R CA 0.718 56.763 56.100 -0.091 0.000 0.967 70 R CB -0.070 30.192 30.300 -0.063 0.000 0.862 70 R HN 0.189 nan 8.270 nan 0.000 0.436 71 M N -0.254 119.243 119.600 -0.171 0.000 2.159 71 M HA -0.149 4.329 4.480 -0.004 0.000 0.263 71 M C 2.377 178.545 176.300 -0.220 0.000 1.063 71 M CA 1.494 56.689 55.300 -0.175 0.000 1.110 71 M CB -0.274 32.169 32.600 -0.261 0.000 1.374 71 M HN 0.043 nan 8.290 nan 0.000 0.411 72 R N 0.683 120.949 120.500 -0.389 0.000 2.096 72 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 72 R C 1.943 178.240 176.300 -0.005 0.000 1.127 72 R CA 1.549 57.549 56.100 -0.168 0.000 0.968 72 R CB -0.124 30.092 30.300 -0.140 0.000 0.861 72 R HN 0.382 nan 8.270 nan 0.000 0.440 73 E N -0.311 119.860 120.200 -0.048 0.000 2.208 73 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 73 E C 1.796 178.366 176.600 -0.051 0.000 0.988 73 E CA 0.753 57.127 56.400 -0.043 0.000 0.828 73 E CB 0.176 29.845 29.700 -0.053 0.000 0.763 73 E HN 0.455 nan 8.360 nan 0.000 0.478 74 Q N 0.042 119.835 119.800 -0.011 0.000 2.049 74 Q HA -0.118 4.219 4.340 -0.004 0.000 0.198 74 Q C 2.244 178.303 176.000 0.099 0.000 0.971 74 Q CA 1.823 57.638 55.803 0.019 0.000 0.833 74 Q CB 0.092 28.901 28.738 0.119 0.000 0.896 74 Q HN 0.251 nan 8.270 nan 0.000 0.434 75 S N -0.433 115.373 115.700 0.178 0.000 2.383 75 S HA -0.153 4.314 4.470 -0.004 0.000 0.227 75 S C 2.045 176.720 174.600 0.125 0.000 1.026 75 S CA 1.497 59.824 58.200 0.212 0.000 0.981 75 S CB -0.885 62.474 63.200 0.265 0.000 0.818 75 S HN 0.554 nan 8.310 nan 0.000 0.472 76 T N 0.915 115.508 114.554 0.065 0.000 2.812 76 T HA 0.024 4.372 4.350 -0.004 0.000 0.264 76 T C 1.741 176.417 174.700 -0.041 0.000 1.042 76 T CA 1.186 63.294 62.100 0.014 0.000 1.140 76 T CB -0.499 68.369 68.868 0.001 0.000 0.870 76 T HN 0.505 nan 8.240 nan 0.000 0.445 77 K N 0.452 120.772 120.400 -0.132 0.000 2.113 77 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 77 K C 1.403 177.818 176.600 -0.310 0.000 1.047 77 K CA 1.465 57.581 56.287 -0.285 0.000 0.928 77 K CB -0.362 31.849 32.500 -0.481 0.000 0.716 77 K HN 0.396 nan 8.250 nan 0.000 0.446 78 F N -0.559 119.385 119.950 -0.010 0.000 2.797 78 F HA 0.221 4.745 4.527 -0.005 0.000 0.302 78 F C 1.500 177.290 175.800 -0.016 0.000 1.130 78 F CA 0.738 58.726 58.000 -0.019 0.000 1.387 78 F CB 0.912 39.893 39.000 -0.031 0.000 1.107 78 F HN 0.360 nan 8.300 nan 0.000 0.577 79 G N -0.054 108.809 108.800 0.105 0.000 2.183 79 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.168 79 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.168 79 G C 0.311 175.233 174.900 0.036 0.000 1.008 79 G CA -0.117 45.017 45.100 0.057 0.000 0.677 79 G HN 0.429 nan 8.290 nan 0.000 0.498 80 T N -0.974 113.606 114.554 0.043 0.000 2.884 80 T HA 0.534 4.881 4.350 -0.004 0.000 0.298 80 T C 0.032 174.721 174.700 -0.018 0.000 0.998 80 T CA 0.205 62.312 62.100 0.010 0.000 1.124 80 T CB 1.963 70.839 68.868 0.012 0.000 0.931 80 T HN 0.346 nan 8.240 nan 0.000 0.531 81 E N 3.609 123.780 120.200 -0.048 0.000 2.167 81 E HA 0.339 4.686 4.350 -0.004 0.000 0.284 81 E C -0.660 175.869 176.600 -0.119 0.000 1.016 81 E CA -0.633 55.724 56.400 -0.072 0.000 0.817 81 E CB 0.568 30.222 29.700 -0.077 0.000 1.080 81 E HN 0.685 nan 8.360 nan 0.000 0.397 82 I N 6.465 126.977 120.570 -0.097 0.000 2.321 82 I HA 0.290 4.457 4.170 -0.004 0.000 0.291 82 I C -0.114 175.925 176.117 -0.130 0.000 0.998 82 I CA -0.685 60.546 61.300 -0.114 0.000 1.227 82 I CB 1.180 39.157 38.000 -0.038 0.000 1.368 82 I HN 0.461 nan 8.210 nan 0.000 0.466 83 I N 5.170 125.605 120.570 -0.225 0.000 2.354 83 I HA 0.138 4.306 4.170 -0.004 0.000 0.292 83 I C 0.720 176.822 176.117 -0.025 0.000 0.989 83 I CA -0.340 60.861 61.300 -0.166 0.000 1.188 83 I CB 1.913 39.705 38.000 -0.345 0.000 1.342 83 I HN 0.525 nan 8.210 nan 0.000 0.457 84 T N 3.883 118.457 114.554 0.032 0.000 3.477 84 T HA 0.421 4.768 4.350 -0.004 0.000 0.347 84 T C -0.214 174.547 174.700 0.102 0.000 1.567 84 T CA -0.242 61.899 62.100 0.068 0.000 1.169 84 T CB -0.471 68.427 68.868 0.049 0.000 1.196 84 T HN 0.668 nan 8.240 nan 0.000 0.768 85 E N 1.284 121.580 120.200 0.161 0.000 2.366 85 E HA 0.357 4.705 4.350 -0.004 0.000 0.278 85 E C -0.892 175.781 176.600 0.121 0.000 0.923 85 E CA -0.924 55.564 56.400 0.145 0.000 0.761 85 E CB 2.096 31.906 29.700 0.184 0.000 1.231 85 E HN 0.351 nan 8.360 nan 0.000 0.443 86 T N 1.262 115.826 114.554 0.016 0.000 2.856 86 T HA 0.208 4.555 4.350 -0.004 0.000 0.292 86 T C -0.128 174.507 174.700 -0.108 0.000 0.980 86 T CA -0.508 61.570 62.100 -0.037 0.000 1.091 86 T CB 0.678 69.498 68.868 -0.079 0.000 0.936 86 T HN 0.102 nan 8.240 nan 0.000 0.503 87 V N 4.173 124.005 119.914 -0.137 0.000 2.427 87 V HA 0.148 4.266 4.120 -0.004 0.000 0.268 87 V C 1.345 177.372 176.094 -0.112 0.000 1.046 87 V CA 0.058 62.243 62.300 -0.193 0.000 0.970 87 V CB 0.792 32.466 31.823 -0.249 0.000 1.001 87 V HN 1.144 nan 8.190 nan 0.000 0.476 88 S N 3.354 118.999 115.700 -0.093 0.000 2.497 88 S HA 0.240 4.708 4.470 -0.004 0.000 0.218 88 S C 0.494 175.073 174.600 -0.036 0.000 1.023 88 S CA -0.149 57.997 58.200 -0.090 0.000 0.913 88 S CB 0.314 63.423 63.200 -0.152 0.000 0.800 88 S HN 0.627 nan 8.310 nan 0.000 0.505 89 K N 0.304 120.736 120.400 0.052 0.000 2.464 89 K HA 0.664 4.981 4.320 -0.004 0.000 0.253 89 K C -2.152 174.614 176.600 0.277 0.000 0.933 89 K CA -0.706 55.654 56.287 0.122 0.000 0.801 89 K CB 2.622 35.142 32.500 0.034 0.000 1.271 89 K HN 0.084 nan 8.250 nan 0.000 0.430 90 V N 2.557 122.592 119.914 0.202 0.000 2.777 90 V HA 0.427 4.544 4.120 -0.004 0.000 0.306 90 V C -2.130 174.035 176.094 0.119 0.000 1.112 90 V CA -0.569 61.824 62.300 0.154 0.000 0.917 90 V CB 1.951 33.782 31.823 0.013 0.000 1.018 90 V HN 0.906 nan 8.190 nan 0.000 0.426 91 D N 5.332 125.828 120.400 0.160 0.000 2.414 91 D HA 0.424 5.061 4.640 -0.004 0.000 0.232 91 D C 0.371 176.697 176.300 0.043 0.000 1.070 91 D CA -0.217 53.860 54.000 0.129 0.000 0.839 91 D CB 1.691 42.656 40.800 0.276 0.000 1.079 91 D HN 0.609 nan 8.370 nan 0.000 0.521 92 L N 2.681 123.849 121.223 -0.092 0.000 2.693 92 L HA 0.054 4.391 4.340 -0.004 0.000 0.235 92 L C 2.003 178.932 176.870 0.098 0.000 1.127 92 L CA -0.022 54.702 54.840 -0.194 0.000 0.914 92 L CB 0.138 41.837 42.059 -0.600 0.000 1.193 92 L HN 0.315 nan 8.230 nan 0.000 0.502 93 S N -1.033 114.724 115.700 0.094 0.000 2.515 93 S HA -0.006 4.461 4.470 -0.004 0.000 0.231 93 S C 0.860 175.536 174.600 0.127 0.000 0.987 93 S CA 0.349 58.602 58.200 0.088 0.000 0.936 93 S CB -0.163 63.069 63.200 0.054 0.000 0.766 93 S HN 0.468 nan 8.310 nan 0.000 0.528 94 S N -0.692 115.120 115.700 0.186 0.000 2.643 94 S HA 0.672 5.140 4.470 -0.004 0.000 0.270 94 S C -1.806 172.845 174.600 0.086 0.000 1.166 94 S CA -1.113 57.160 58.200 0.122 0.000 0.815 94 S CB 1.227 64.474 63.200 0.078 0.000 1.139 94 S HN -0.003 nan 8.310 nan 0.000 0.472 95 K N 2.098 122.488 120.400 -0.016 0.000 2.182 95 K HA 0.635 4.953 4.320 -0.004 0.000 0.262 95 K C -2.415 174.158 176.600 -0.045 0.000 0.957 95 K CA -1.866 54.353 56.287 -0.113 0.000 0.842 95 K CB 0.881 33.299 32.500 -0.136 0.000 1.099 95 K HN 0.670 nan 8.250 nan 0.000 0.438 96 P HA 0.276 nan 4.420 nan 0.000 0.274 96 P C -0.424 176.896 177.300 0.033 0.000 1.237 96 P CA -0.455 62.623 63.100 -0.035 0.000 0.793 96 P CB 0.347 32.119 31.700 0.120 0.000 0.977 97 F N 0.626 120.624 119.950 0.081 0.000 2.563 97 F HA 0.183 4.707 4.527 -0.005 0.000 0.363 97 F C 1.415 177.204 175.800 -0.020 0.000 1.123 97 F CA 0.203 58.228 58.000 0.041 0.000 1.307 97 F CB 0.037 39.077 39.000 0.068 0.000 1.115 97 F HN 0.091 nan 8.300 nan 0.000 0.592 98 K N 3.845 124.320 120.400 0.125 0.000 2.259 98 K HA 0.781 5.098 4.320 -0.004 0.000 0.252 98 K C -1.291 175.119 176.600 -0.316 0.000 0.936 98 K CA -0.937 55.238 56.287 -0.187 0.000 0.810 98 K CB 2.298 34.632 32.500 -0.277 0.000 1.143 98 K HN 0.480 nan 8.250 nan 0.000 0.427 99 L N -2.012 118.886 121.223 -0.542 0.000 2.415 99 L HA 0.713 5.050 4.340 -0.004 0.000 0.256 99 L C -1.565 174.966 176.870 -0.565 0.000 1.010 99 L CA -0.778 53.835 54.840 -0.377 0.000 0.826 99 L CB 1.560 43.515 42.059 -0.172 0.000 1.405 99 L HN 0.581 nan 8.230 nan 0.000 0.410 100 W N 0.468 121.704 121.300 -0.106 0.000 2.915 100 W HA 0.572 5.230 4.660 -0.005 0.000 0.337 100 W C -0.433 175.987 176.519 -0.166 0.000 1.102 100 W CA -0.493 56.792 57.345 -0.100 0.000 1.224 100 W CB 2.542 31.965 29.460 -0.061 0.000 1.416 100 W HN 0.802 nan 8.180 nan 0.000 0.503 101 T N -1.780 112.810 114.554 0.061 0.000 2.847 101 T HA 0.209 4.556 4.350 -0.004 0.000 0.279 101 T C 0.000 174.673 174.700 -0.045 0.000 0.984 101 T CA -0.576 61.501 62.100 -0.039 0.000 0.988 101 T CB 1.997 70.865 68.868 -0.000 0.000 1.040 101 T HN 0.372 nan 8.240 nan 0.000 0.528 102 E N 0.447 120.534 120.200 -0.187 0.000 2.415 102 E HA 0.163 4.510 4.350 -0.004 0.000 0.263 102 E C -0.420 175.930 176.600 -0.416 0.000 0.995 102 E CA -0.212 55.895 56.400 -0.488 0.000 0.915 102 E CB -0.136 29.075 29.700 -0.817 0.000 0.951 102 E HN 0.634 nan 8.360 nan 0.000 0.449 103 F N 1.838 121.798 119.950 0.018 0.000 2.748 103 F HA -0.287 4.237 4.527 -0.004 0.000 0.370 103 F C 0.480 176.298 175.800 0.030 0.000 0.620 103 F CA 0.899 58.907 58.000 0.014 0.000 1.233 103 F CB -1.738 37.272 39.000 0.016 0.000 1.708 103 F HN 0.540 nan 8.300 nan 0.000 0.298 104 N N 0.170 118.972 118.700 0.171 0.000 2.389 104 N HA 0.213 4.950 4.740 -0.004 0.000 0.260 104 N C 0.828 176.454 175.510 0.193 0.000 1.191 104 N CA 0.010 53.165 53.050 0.174 0.000 0.885 104 N CB 0.028 38.620 38.487 0.176 0.000 1.162 104 N HN 0.351 nan 8.380 nan 0.000 0.512 105 E N -0.257 119.982 120.200 0.065 0.000 2.476 105 E HA 0.029 4.376 4.350 -0.004 0.000 0.191 105 E C 0.025 176.523 176.600 -0.171 0.000 1.064 105 E CA 0.356 56.655 56.400 -0.169 0.000 0.866 105 E CB 0.315 29.816 29.700 -0.332 0.000 0.952 105 E HN 0.309 nan 8.360 nan 0.000 0.492 106 D N 0.119 120.539 120.400 0.033 0.000 2.440 106 D HA 0.144 4.781 4.640 -0.004 0.000 0.216 106 D C 0.121 176.505 176.300 0.139 0.000 1.150 106 D CA 0.045 54.076 54.000 0.052 0.000 0.832 106 D CB 0.717 41.534 40.800 0.029 0.000 0.992 106 D HN 0.076 nan 8.370 nan 0.000 0.502 107 A N 0.497 123.456 122.820 0.233 0.000 2.246 107 A HA 0.231 4.548 4.320 -0.004 0.000 0.291 107 A C 0.578 178.321 177.584 0.266 0.000 1.103 107 A CA -0.381 51.786 52.037 0.217 0.000 0.844 107 A CB 0.905 20.023 19.000 0.195 0.000 1.136 107 A HN -0.023 nan 8.150 nan 0.000 0.500 108 E N 1.439 121.734 120.200 0.157 0.000 2.652 108 E HA 0.039 4.386 4.350 -0.004 0.000 0.255 108 E C -1.867 174.736 176.600 0.005 0.000 0.952 108 E CA -0.913 55.550 56.400 0.105 0.000 0.947 108 E CB 0.062 29.793 29.700 0.052 0.000 0.912 108 E HN 0.330 nan 8.360 nan 0.000 0.489 109 P HA -0.092 nan 4.420 nan 0.000 0.267 109 P C -0.414 176.658 177.300 -0.379 0.000 1.195 109 P CA 0.175 62.853 63.100 -0.704 0.000 0.773 109 P CB 0.480 31.753 31.700 -0.713 0.000 0.837 110 V N 2.903 122.568 119.914 -0.416 0.000 2.439 110 V HA 0.281 4.398 4.120 -0.004 0.000 0.282 110 V C 0.923 176.924 176.094 -0.156 0.000 1.039 110 V CA -0.067 62.128 62.300 -0.175 0.000 0.913 110 V CB 1.190 32.965 31.823 -0.080 0.000 0.983 110 V HN 0.765 nan 8.190 nan 0.000 0.460 111 T N 1.116 115.653 114.554 -0.028 0.000 2.925 111 T HA 0.737 5.085 4.350 -0.004 0.000 0.285 111 T C -0.300 174.430 174.700 0.049 0.000 1.021 111 T CA -0.658 61.480 62.100 0.064 0.000 1.042 111 T CB 1.883 70.863 68.868 0.186 0.000 1.037 111 T HN 0.717 nan 8.240 nan 0.000 0.481 112 T N -0.009 114.591 114.554 0.076 0.000 2.957 112 T HA 0.299 4.646 4.350 -0.004 0.000 0.336 112 T C -0.272 174.455 174.700 0.044 0.000 1.462 112 T CA -0.641 61.428 62.100 -0.052 0.000 1.073 112 T CB 1.632 70.526 68.868 0.043 0.000 1.319 112 T HN 0.618 nan 8.240 nan 0.000 0.485 113 D N 1.613 122.019 120.400 0.009 0.000 2.162 113 D HA 0.256 4.893 4.640 -0.004 0.000 0.203 113 D C 0.784 177.152 176.300 0.113 0.000 0.967 113 D CA 0.740 54.779 54.000 0.064 0.000 0.840 113 D CB 0.283 41.158 40.800 0.125 0.000 0.972 113 D HN 0.677 nan 8.370 nan 0.000 0.482 114 A N 0.024 122.983 122.820 0.231 0.000 2.498 114 A HA 0.702 5.019 4.320 -0.004 0.000 0.298 114 A C -1.045 176.763 177.584 0.373 0.000 1.075 114 A CA -0.564 51.699 52.037 0.377 0.000 0.714 114 A CB 1.745 21.001 19.000 0.427 0.000 1.299 114 A HN 0.015 nan 8.150 nan 0.000 0.407 115 I N 1.108 121.915 120.570 0.395 0.000 2.582 115 I HA 0.415 4.582 4.170 -0.004 0.000 0.292 115 I C -1.070 175.034 176.117 -0.021 0.000 1.066 115 I CA -0.391 61.020 61.300 0.185 0.000 1.053 115 I CB 2.147 40.276 38.000 0.215 0.000 1.241 115 I HN 0.498 nan 8.210 nan 0.000 0.421 116 I N 6.242 126.785 120.570 -0.045 0.000 2.354 116 I HA 0.257 4.424 4.170 -0.004 0.000 0.286 116 I C -0.486 175.535 176.117 -0.159 0.000 1.007 116 I CA -0.558 60.669 61.300 -0.121 0.000 1.167 116 I CB 1.469 39.437 38.000 -0.053 0.000 1.320 116 I HN 0.306 nan 8.210 nan 0.000 0.458 117 L N 6.997 128.039 121.223 -0.301 0.000 2.295 117 L HA 0.441 4.778 4.340 -0.004 0.000 0.288 117 L C 0.362 177.203 176.870 -0.049 0.000 1.079 117 L CA 0.091 54.849 54.840 -0.136 0.000 0.830 117 L CB 1.018 43.013 42.059 -0.106 0.000 1.200 117 L HN 0.740 nan 8.230 nan 0.000 0.438 118 A N 2.607 125.424 122.820 -0.005 0.000 3.214 118 A HA 0.287 4.604 4.320 -0.004 0.000 0.304 118 A C 0.955 178.566 177.584 0.045 0.000 0.969 118 A CA -0.153 51.898 52.037 0.024 0.000 0.986 118 A CB -0.235 18.777 19.000 0.021 0.000 1.073 118 A HN 0.737 nan 8.150 nan 0.000 0.487 119 T N -2.840 111.742 114.554 0.047 0.000 3.086 119 T HA 0.463 4.811 4.350 -0.004 0.000 0.250 119 T C 1.148 175.880 174.700 0.053 0.000 1.074 119 T CA 0.678 62.807 62.100 0.047 0.000 0.988 119 T CB -0.261 68.630 68.868 0.037 0.000 0.988 119 T HN 1.983 nan 8.240 nan 0.000 0.530 120 G N 0.968 109.809 108.800 0.069 0.000 2.804 120 G HA2 0.280 4.237 3.960 -0.004 0.000 0.230 120 G HA3 0.280 4.237 3.960 -0.004 0.000 0.230 120 G C -0.175 174.769 174.900 0.075 0.000 1.386 120 G CA -0.458 44.694 45.100 0.086 0.000 0.875 120 G HN 1.529 nan 8.290 nan 0.000 0.557 121 A N -0.512 122.370 122.820 0.104 0.000 3.005 121 A HA 0.807 5.124 4.320 -0.004 0.000 0.308 121 A C 0.266 177.953 177.584 0.172 0.000 1.173 121 A CA 0.985 53.075 52.037 0.087 0.000 0.796 121 A CB 0.185 19.247 19.000 0.104 0.000 1.325 121 A HN 2.407 nan 8.150 nan 0.000 0.467 122 S N 1.197 116.966 115.700 0.115 0.000 2.572 122 S HA 0.593 5.060 4.470 -0.004 0.000 0.279 122 S C 0.684 175.342 174.600 0.097 0.000 1.341 122 S CA 0.106 58.378 58.200 0.120 0.000 1.043 122 S CB 1.207 64.435 63.200 0.047 0.000 0.887 122 S HN 1.927 nan 8.310 nan 0.000 0.516 123 A N 2.924 125.778 122.820 0.056 0.000 2.477 123 A HA 0.273 4.590 4.320 -0.004 0.000 0.246 123 A C 0.485 177.924 177.584 -0.242 0.000 1.078 123 A CA -0.459 51.411 52.037 -0.279 0.000 0.770 123 A CB -0.151 18.733 19.000 -0.193 0.000 1.011 123 A HN 0.843 nan 8.150 nan 0.000 0.494 124 K N 2.304 122.515 120.400 -0.315 0.000 2.350 124 K HA 0.315 4.632 4.320 -0.004 0.000 0.279 124 K C -0.114 176.161 176.600 -0.543 0.000 1.027 124 K CA 0.175 56.268 56.287 -0.324 0.000 0.969 124 K CB 0.683 33.032 32.500 -0.253 0.000 0.954 124 K HN 0.698 nan 8.250 nan 0.000 0.474 125 R N 2.541 122.623 120.500 -0.695 0.000 2.803 125 R HA 0.330 4.667 4.340 -0.004 0.000 0.276 125 R C 0.614 176.350 176.300 -0.939 0.000 0.978 125 R CA -0.760 54.617 56.100 -1.203 0.000 0.939 125 R CB 1.286 30.915 30.300 -1.118 0.000 1.179 125 R HN 0.552 nan 8.270 nan 0.000 0.472 126 M N 0.187 119.285 119.600 -0.837 0.000 2.509 126 M HA 0.074 4.552 4.480 -0.004 0.000 0.250 126 M C -0.434 175.804 176.300 -0.102 0.000 1.132 126 M CA 0.514 55.644 55.300 -0.283 0.000 1.080 126 M CB -0.102 32.480 32.600 -0.029 0.000 1.408 126 M HN 0.744 nan 8.290 nan 0.000 0.484 127 H N 0.574 119.612 119.070 -0.054 0.000 2.626 127 H HA -0.126 4.428 4.556 -0.004 0.000 0.317 127 H C -0.779 174.571 175.328 0.037 0.000 1.140 127 H CA -0.249 55.788 56.048 -0.018 0.000 1.134 127 H CB -2.158 27.557 29.762 -0.078 0.000 1.486 127 H HN 0.249 nan 8.280 nan 0.000 0.417 128 L N -1.473 119.851 121.223 0.169 0.000 2.464 128 L HA 0.366 4.703 4.340 -0.004 0.000 0.264 128 L C -1.761 175.186 176.870 0.127 0.000 1.199 128 L CA -2.082 52.838 54.840 0.133 0.000 0.818 128 L CB -0.259 41.876 42.059 0.126 0.000 1.102 128 L HN -0.142 nan 8.230 nan 0.000 0.473 129 P HA 0.050 nan 4.420 nan 0.000 0.261 129 P C 0.944 178.320 177.300 0.125 0.000 1.165 129 P CA 1.511 64.665 63.100 0.090 0.000 0.759 129 P CB 0.510 32.251 31.700 0.069 0.000 0.772 130 G N 2.387 111.265 108.800 0.130 0.000 2.199 130 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.254 130 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.254 130 G C 1.086 176.129 174.900 0.238 0.000 0.982 130 G CA 0.472 45.691 45.100 0.198 0.000 0.632 130 G HN 0.565 nan 8.290 nan 0.000 0.529 131 E N 0.793 121.116 120.200 0.205 0.000 2.072 131 E HA -0.061 4.286 4.350 -0.004 0.000 0.190 131 E C 2.257 178.987 176.600 0.216 0.000 0.982 131 E CA 1.289 57.839 56.400 0.250 0.000 0.803 131 E CB -0.193 29.658 29.700 0.251 0.000 0.755 131 E HN 0.751 nan 8.360 nan 0.000 0.453 132 E N -0.490 119.784 120.200 0.124 0.000 2.333 132 E HA -0.175 4.172 4.350 -0.004 0.000 0.198 132 E C 1.716 178.344 176.600 0.046 0.000 1.007 132 E CA 1.554 57.998 56.400 0.073 0.000 0.845 132 E CB -0.060 29.648 29.700 0.012 0.000 0.766 132 E HN 0.068 nan 8.360 nan 0.000 0.507 133 T N -1.485 113.056 114.554 -0.021 0.000 3.018 133 T HA 0.092 4.440 4.350 -0.004 0.000 0.246 133 T C 0.410 174.915 174.700 -0.326 0.000 1.026 133 T CA 0.065 62.034 62.100 -0.219 0.000 1.081 133 T CB -0.029 68.612 68.868 -0.378 0.000 0.970 133 T HN 0.355 nan 8.240 nan 0.000 0.475 134 Y N 0.169 120.545 120.300 0.126 0.000 2.485 134 Y HA 0.346 4.893 4.550 -0.005 0.000 0.260 134 Y C 0.543 176.525 175.900 0.137 0.000 1.173 134 Y CA -1.246 56.913 58.100 0.100 0.000 1.252 134 Y CB 0.315 38.816 38.460 0.068 0.000 1.123 134 Y HN 0.324 nan 8.280 nan 0.000 0.524 135 W N 3.130 124.492 121.300 0.103 0.000 2.303 135 W HA 0.053 4.711 4.660 -0.004 0.000 0.318 135 W C -0.041 176.510 176.519 0.054 0.000 1.362 135 W CA 0.109 57.500 57.345 0.077 0.000 1.234 135 W CB 0.762 30.267 29.460 0.076 0.000 1.248 135 W HN 0.351 nan 8.180 nan 0.000 0.546 136 Q N 2.592 121.901 119.800 -0.819 0.000 2.348 136 Q HA -0.258 4.080 4.340 -0.004 0.000 0.221 136 Q C -0.095 175.761 176.000 -0.240 0.000 0.735 136 Q CA 1.629 57.069 55.803 -0.606 0.000 1.351 136 Q CB -1.447 26.973 28.738 -0.530 0.000 1.640 136 Q HN 0.725 nan 8.270 nan 0.000 0.667 137 K N -0.819 119.518 120.400 -0.105 0.000 2.934 137 K HA 0.426 4.743 4.320 -0.004 0.000 0.210 137 K C 0.886 177.519 176.600 0.056 0.000 1.122 137 K CA 0.464 56.750 56.287 -0.001 0.000 1.033 137 K CB 1.069 33.621 32.500 0.086 0.000 0.779 137 K HN 0.301 nan 8.250 nan 0.000 0.459 138 G N 0.594 109.397 108.800 0.006 0.000 2.624 138 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.190 138 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.190 138 G C -0.050 174.874 174.900 0.040 0.000 1.008 138 G CA -0.694 44.471 45.100 0.109 0.000 0.731 138 G HN 0.170 nan 8.290 nan 0.000 0.478 139 I N 1.529 122.048 120.570 -0.085 0.000 2.460 139 I HA 0.733 4.901 4.170 -0.004 0.000 0.298 139 I C 0.185 175.999 176.117 -0.505 0.000 0.989 139 I CA -0.778 60.405 61.300 -0.196 0.000 1.173 139 I CB 1.983 40.049 38.000 0.109 0.000 1.338 139 I HN 0.178 nan 8.210 nan 0.000 0.456 140 S N 3.256 118.610 115.700 -0.578 0.000 2.615 140 S HA 0.767 5.235 4.470 -0.004 0.000 0.269 140 S C -0.811 173.704 174.600 -0.141 0.000 1.161 140 S CA -0.050 57.803 58.200 -0.579 0.000 0.817 140 S CB 1.882 64.610 63.200 -0.787 0.000 1.131 140 S HN 0.699 nan 8.310 nan 0.000 0.467 141 A N 0.835 123.747 122.820 0.152 0.000 2.616 141 A HA 0.581 4.899 4.320 -0.004 0.000 0.294 141 A C -0.043 177.721 177.584 0.299 0.000 1.091 141 A CA -0.112 52.107 52.037 0.303 0.000 0.971 141 A CB -0.628 18.581 19.000 0.348 0.000 1.222 141 A HN 1.179 nan 8.150 nan 0.000 0.521 142 C N -0.330 119.175 119.300 0.340 0.000 2.982 142 C HA 0.575 5.032 4.460 -0.004 0.000 0.372 142 C C 1.389 176.605 174.990 0.377 0.000 1.061 142 C CA 0.095 59.300 59.018 0.311 0.000 1.309 142 C CB 0.055 27.933 27.740 0.229 0.000 1.766 142 C HN 0.749 nan 8.230 nan 0.000 0.504 143 A N 3.335 126.297 122.820 0.236 0.000 1.969 143 A HA 0.010 4.327 4.320 -0.004 0.000 0.218 143 A C 1.788 179.455 177.584 0.140 0.000 1.169 143 A CA 2.244 54.318 52.037 0.062 0.000 0.635 143 A CB -0.328 18.612 19.000 -0.099 0.000 0.810 143 A HN 1.130 nan 8.150 nan 0.000 0.445 144 V N -0.820 119.036 119.914 -0.097 0.000 2.515 144 V HA -0.281 3.836 4.120 -0.004 0.000 0.250 144 V C 2.470 178.623 176.094 0.097 0.000 1.058 144 V CA 1.692 63.894 62.300 -0.164 0.000 1.064 144 V CB -1.581 30.075 31.823 -0.279 0.000 0.675 144 V HN 0.690 nan 8.190 nan 0.000 0.461 145 C N 1.691 121.069 119.300 0.130 0.000 2.541 145 C HA -0.042 4.416 4.460 -0.004 0.000 0.282 145 C C 1.998 177.085 174.990 0.162 0.000 1.263 145 C CA 1.236 60.341 59.018 0.145 0.000 1.709 145 C CB -0.806 27.022 27.740 0.148 0.000 2.097 145 C HN 0.850 nan 8.230 nan 0.000 0.480 146 D N -0.604 119.932 120.400 0.226 0.000 2.563 146 D HA 0.152 4.790 4.640 -0.004 0.000 0.237 146 D C 1.462 177.987 176.300 0.375 0.000 1.282 146 D CA 0.571 54.719 54.000 0.247 0.000 0.816 146 D CB -0.970 39.956 40.800 0.210 0.000 1.066 146 D HN 0.336 nan 8.370 nan 0.000 0.501 147 G N 0.763 109.716 108.800 0.256 0.000 2.450 147 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.220 147 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.220 147 G C 1.514 176.131 174.900 -0.471 0.000 1.130 147 G CA 0.923 46.031 45.100 0.013 0.000 0.760 147 G HN 0.462 nan 8.290 nan 0.000 0.557 148 A N 0.373 122.813 122.820 -0.633 0.000 2.016 148 A HA 0.326 4.643 4.320 -0.004 0.000 0.217 148 A C 1.637 179.048 177.584 -0.287 0.000 1.162 148 A CA 0.815 52.329 52.037 -0.871 0.000 0.662 148 A CB -0.755 18.000 19.000 -0.407 0.000 0.812 148 A HN 0.938 nan 8.150 nan 0.000 0.450 149 V N -2.788 117.074 119.914 -0.086 0.000 2.814 149 V HA 0.069 4.186 4.120 -0.004 0.000 0.307 149 V C -1.369 174.649 176.094 -0.126 0.000 1.089 149 V CA -0.584 61.662 62.300 -0.089 0.000 1.212 149 V CB 0.067 31.823 31.823 -0.113 0.000 0.912 149 V HN 0.205 nan 8.190 nan 0.000 0.497 150 P HA -0.129 nan 4.420 nan 0.000 0.217 150 P C 1.425 178.651 177.300 -0.123 0.000 1.148 150 P CA 1.624 64.673 63.100 -0.085 0.000 0.828 150 P CB -0.096 31.561 31.700 -0.070 0.000 0.783 151 I N -3.097 117.307 120.570 -0.278 0.000 2.700 151 I HA -0.193 3.974 4.170 -0.004 0.000 0.261 151 I C 1.263 177.224 176.117 -0.261 0.000 1.219 151 I CA 1.285 62.374 61.300 -0.350 0.000 1.463 151 I CB -0.670 36.989 38.000 -0.569 0.000 1.092 151 I HN -0.120 nan 8.210 nan 0.000 0.452 152 F N 0.007 119.969 119.950 0.021 0.000 2.704 152 F HA 0.254 4.778 4.527 -0.006 0.000 0.304 152 F C 1.098 176.929 175.800 0.051 0.000 1.094 152 F CA -0.592 57.441 58.000 0.054 0.000 1.275 152 F CB -0.266 38.787 39.000 0.088 0.000 1.073 152 F HN -0.233 nan 8.300 nan 0.000 0.586 153 R N 1.977 122.579 120.500 0.170 0.000 2.458 153 R HA -0.017 4.320 4.340 -0.004 0.000 0.303 153 R C 0.498 176.861 176.300 0.104 0.000 1.013 153 R CA 0.023 56.202 56.100 0.133 0.000 1.026 153 R CB -0.873 29.475 30.300 0.079 0.000 0.948 153 R HN 0.164 nan 8.270 nan 0.000 0.417 154 N N 1.366 120.124 118.700 0.096 0.000 2.721 154 N HA -0.206 4.531 4.740 -0.004 0.000 0.249 154 N C -0.930 174.620 175.510 0.067 0.000 1.072 154 N CA 1.208 54.294 53.050 0.061 0.000 0.710 154 N CB -0.195 38.316 38.487 0.040 0.000 0.993 154 N HN 0.435 nan 8.380 nan 0.000 0.547 155 K N -0.230 120.229 120.400 0.099 0.000 2.267 155 K HA 0.553 4.871 4.320 -0.004 0.000 0.246 155 K C -2.489 174.176 176.600 0.108 0.000 0.954 155 K CA -1.778 54.575 56.287 0.110 0.000 0.824 155 K CB 1.319 33.910 32.500 0.151 0.000 1.167 155 K HN -0.141 nan 8.250 nan 0.000 0.431 156 P HA 0.268 nan 4.420 nan 0.000 0.271 156 P C -0.684 176.728 177.300 0.186 0.000 1.216 156 P CA -0.076 63.120 63.100 0.159 0.000 0.771 156 P CB 0.510 32.379 31.700 0.282 0.000 0.864 157 L N 1.519 122.840 121.223 0.164 0.000 2.350 157 L HA 0.869 5.206 4.340 -0.004 0.000 0.260 157 L C -0.205 176.787 176.870 0.203 0.000 1.015 157 L CA -1.185 53.741 54.840 0.145 0.000 0.821 157 L CB 2.223 44.301 42.059 0.032 0.000 1.370 157 L HN 0.250 nan 8.230 nan 0.000 0.416 158 A N 1.200 124.116 122.820 0.161 0.000 2.355 158 A HA 0.840 5.157 4.320 -0.004 0.000 0.317 158 A C -1.094 176.550 177.584 0.100 0.000 1.094 158 A CA -0.542 51.581 52.037 0.143 0.000 0.764 158 A CB 1.813 20.858 19.000 0.075 0.000 1.230 158 A HN 0.360 nan 8.150 nan 0.000 0.448 159 V N 3.624 123.583 119.914 0.075 0.000 2.407 159 V HA 0.346 4.463 4.120 -0.004 0.000 0.291 159 V C -0.334 175.785 176.094 0.041 0.000 1.018 159 V CA -0.161 62.178 62.300 0.065 0.000 0.842 159 V CB 1.217 33.066 31.823 0.043 0.000 0.996 159 V HN 0.762 nan 8.190 nan 0.000 0.426 160 I N 4.465 125.057 120.570 0.038 0.000 2.342 160 I HA 0.781 4.948 4.170 -0.004 0.000 0.291 160 I C 0.771 176.944 176.117 0.093 0.000 1.010 160 I CA 0.416 61.752 61.300 0.060 0.000 1.308 160 I CB 1.396 39.447 38.000 0.084 0.000 1.400 160 I HN 0.859 nan 8.210 nan 0.000 0.488 161 G N 3.358 112.192 108.800 0.056 0.000 2.312 161 G HA2 0.253 4.210 3.960 -0.004 0.000 0.347 161 G HA3 0.253 4.210 3.960 -0.004 0.000 0.347 161 G C -0.077 174.832 174.900 0.016 0.000 1.564 161 G CA -0.307 44.822 45.100 0.049 0.000 0.981 161 G HN 0.776 nan 8.290 nan 0.000 0.678 162 G N -0.737 108.070 108.800 0.012 0.000 3.062 162 G HA2 0.593 4.551 3.960 -0.004 0.000 0.228 162 G HA3 0.593 4.551 3.960 -0.004 0.000 0.228 162 G C 0.925 175.836 174.900 0.018 0.000 1.094 162 G CA 1.244 46.343 45.100 -0.003 0.000 0.782 162 G HN 1.318 nan 8.290 nan 0.000 0.541 163 G N 0.807 109.626 108.800 0.032 0.000 2.508 163 G HA2 0.359 4.316 3.960 -0.004 0.000 0.278 163 G HA3 0.359 4.316 3.960 -0.004 0.000 0.278 163 G C 0.651 175.574 174.900 0.039 0.000 1.389 163 G CA 0.396 45.521 45.100 0.042 0.000 1.050 163 G HN 0.083 nan 8.290 nan 0.000 0.522 164 D N -1.101 119.322 120.400 0.038 0.000 2.289 164 D HA -0.073 4.564 4.640 -0.004 0.000 0.207 164 D C 2.167 178.483 176.300 0.027 0.000 0.966 164 D CA 0.974 54.991 54.000 0.028 0.000 0.868 164 D CB -0.354 40.459 40.800 0.021 0.000 0.943 164 D HN 0.254 nan 8.370 nan 0.000 0.514 165 S N 0.515 116.240 115.700 0.041 0.000 2.365 165 S HA -0.205 4.262 4.470 -0.004 0.000 0.225 165 S C 2.099 176.732 174.600 0.055 0.000 1.039 165 S CA 1.700 59.933 58.200 0.056 0.000 1.033 165 S CB -0.470 62.788 63.200 0.096 0.000 0.887 165 S HN 0.368 nan 8.310 nan 0.000 0.447 166 A N 0.364 123.215 122.820 0.051 0.000 1.902 166 A HA -0.122 4.195 4.320 -0.004 0.000 0.217 166 A C 2.563 180.159 177.584 0.020 0.000 1.181 166 A CA 1.757 53.818 52.037 0.040 0.000 0.623 166 A CB -1.490 17.528 19.000 0.030 0.000 0.818 166 A HN 0.749 nan 8.150 nan 0.000 0.443 167 C N -0.612 118.697 119.300 0.016 0.000 2.413 167 C HA -0.114 4.343 4.460 -0.004 0.000 0.276 167 C C 2.649 177.645 174.990 0.010 0.000 1.236 167 C CA 1.196 60.218 59.018 0.007 0.000 1.735 167 C CB -1.415 26.332 27.740 0.012 0.000 2.031 167 C HN 0.680 nan 8.230 nan 0.000 0.474 168 E N 0.503 120.712 120.200 0.016 0.000 2.072 168 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 168 E C 2.245 178.867 176.600 0.036 0.000 0.985 168 E CA 0.884 57.297 56.400 0.020 0.000 0.801 168 E CB -0.182 29.519 29.700 0.002 0.000 0.750 168 E HN 0.628 nan 8.360 nan 0.000 0.452 169 E N 0.620 120.835 120.200 0.023 0.000 2.072 169 E HA -0.158 4.189 4.350 -0.004 0.000 0.191 169 E C 2.137 178.733 176.600 -0.006 0.000 0.985 169 E CA 0.957 57.365 56.400 0.015 0.000 0.801 169 E CB -0.216 29.496 29.700 0.019 0.000 0.750 169 E HN 0.212 nan 8.360 nan 0.000 0.452 170 A N 1.734 124.543 122.820 -0.019 0.000 1.908 170 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 170 A C 2.173 179.730 177.584 -0.045 0.000 1.181 170 A CA 1.324 53.331 52.037 -0.049 0.000 0.627 170 A CB -0.384 18.590 19.000 -0.044 0.000 0.818 170 A HN 0.116 nan 8.150 nan 0.000 0.445 171 Q N -1.363 118.432 119.800 -0.010 0.000 2.002 171 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 171 Q C 1.964 177.959 176.000 -0.008 0.000 0.988 171 Q CA 1.782 57.579 55.803 -0.010 0.000 0.843 171 Q CB -0.632 28.119 28.738 0.021 0.000 0.908 171 Q HN 0.704 nan 8.270 nan 0.000 0.420 172 F N 1.008 120.893 119.950 -0.108 0.000 2.102 172 F HA -0.175 4.346 4.527 -0.009 0.000 0.298 172 F C 2.196 177.902 175.800 -0.157 0.000 1.105 172 F CA 1.099 59.029 58.000 -0.116 0.000 1.239 172 F CB -0.248 38.720 39.000 -0.054 0.000 0.991 172 F HN 0.002 nan 8.300 nan 0.000 0.474 173 L N -0.896 120.322 121.223 -0.010 0.000 2.265 173 L HA -0.221 4.116 4.340 -0.004 0.000 0.215 173 L C 2.229 179.005 176.870 -0.157 0.000 1.117 173 L CA 1.345 56.123 54.840 -0.103 0.000 0.782 173 L CB -1.008 40.889 42.059 -0.270 0.000 0.914 173 L HN 0.112 nan 8.230 nan 0.000 0.441 174 T N -0.382 114.062 114.554 -0.184 0.000 2.849 174 T HA -0.191 4.156 4.350 -0.004 0.000 0.270 174 T C 1.845 176.376 174.700 -0.281 0.000 1.066 174 T CA 1.178 63.162 62.100 -0.193 0.000 1.130 174 T CB -0.061 68.712 68.868 -0.158 0.000 0.864 174 T HN 0.325 nan 8.240 nan 0.000 0.481 175 K N -0.483 119.620 120.400 -0.494 0.000 2.280 175 K HA -0.074 4.244 4.320 -0.004 0.000 0.202 175 K C 1.355 177.536 176.600 -0.698 0.000 1.047 175 K CA 1.229 57.074 56.287 -0.737 0.000 0.942 175 K CB 0.007 31.748 32.500 -1.265 0.000 0.739 175 K HN 0.476 nan 8.250 nan 0.000 0.457 176 Y N -0.690 119.510 120.300 -0.167 0.000 2.678 176 Y HA 0.227 4.773 4.550 -0.007 0.000 0.274 176 Y C 1.528 177.401 175.900 -0.045 0.000 1.114 176 Y CA -0.294 57.753 58.100 -0.089 0.000 1.274 176 Y CB -0.599 37.826 38.460 -0.057 0.000 1.438 176 Y HN -0.106 nan 8.280 nan 0.000 0.493 177 G N 0.152 109.009 108.800 0.096 0.000 2.572 177 G HA2 0.290 4.247 3.960 -0.004 0.000 0.261 177 G HA3 0.290 4.247 3.960 -0.004 0.000 0.261 177 G C 1.074 175.974 174.900 -0.000 0.000 1.197 177 G CA 0.272 45.407 45.100 0.058 0.000 0.870 177 G HN 0.291 nan 8.290 nan 0.000 0.548 178 S N -0.799 114.904 115.700 0.005 0.000 2.406 178 S HA 0.045 4.513 4.470 -0.004 0.000 0.228 178 S C 0.832 175.387 174.600 -0.075 0.000 1.020 178 S CA 1.348 59.535 58.200 -0.022 0.000 0.965 178 S CB -0.269 62.932 63.200 0.002 0.000 0.798 178 S HN 0.953 nan 8.310 nan 0.000 0.488 179 K N -1.043 119.291 120.400 -0.110 0.000 2.625 179 K HA 0.571 4.888 4.320 -0.004 0.000 0.284 179 K C -2.202 174.231 176.600 -0.278 0.000 0.984 179 K CA -1.041 55.111 56.287 -0.225 0.000 0.865 179 K CB 1.486 33.795 32.500 -0.319 0.000 1.468 179 K HN -0.060 nan 8.250 nan 0.000 0.407 180 V N 2.460 122.173 119.914 -0.335 0.000 2.444 180 V HA 0.467 4.584 4.120 -0.004 0.000 0.294 180 V C -1.180 174.721 176.094 -0.321 0.000 1.022 180 V CA -0.646 61.508 62.300 -0.244 0.000 0.850 180 V CB 0.820 32.553 31.823 -0.149 0.000 0.992 180 V HN 0.613 nan 8.190 nan 0.000 0.426 181 F N 4.479 124.404 119.950 -0.042 0.000 2.404 181 F HA 0.555 5.079 4.527 -0.004 0.000 0.345 181 F C 0.562 176.326 175.800 -0.060 0.000 1.110 181 F CA -0.447 57.523 58.000 -0.049 0.000 1.130 181 F CB 1.247 40.224 39.000 -0.039 0.000 1.129 181 F HN 0.250 nan 8.300 nan 0.000 0.500 182 M N 5.035 124.684 119.600 0.081 0.000 2.055 182 M HA 0.268 4.745 4.480 -0.004 0.000 0.347 182 M C -1.263 175.020 176.300 -0.028 0.000 1.123 182 M CA -0.867 54.431 55.300 -0.003 0.000 1.035 182 M CB 0.841 33.395 32.600 -0.077 0.000 1.484 182 M HN 0.255 nan 8.290 nan 0.000 0.428 183 L N 5.257 126.476 121.223 -0.006 0.000 2.312 183 L HA 0.356 4.694 4.340 -0.004 0.000 0.287 183 L C -0.267 176.583 176.870 -0.034 0.000 1.091 183 L CA -0.153 54.674 54.840 -0.021 0.000 0.846 183 L CB 0.362 42.416 42.059 -0.008 0.000 1.219 183 L HN 0.358 nan 8.230 nan 0.000 0.439 184 V N 4.595 124.468 119.914 -0.068 0.000 2.417 184 V HA 0.384 4.501 4.120 -0.004 0.000 0.291 184 V C 1.316 177.408 176.094 -0.003 0.000 1.024 184 V CA -0.725 61.541 62.300 -0.057 0.000 0.861 184 V CB 1.794 33.535 31.823 -0.138 0.000 0.985 184 V HN 0.725 nan 8.190 nan 0.000 0.436 185 R N 3.865 124.367 120.500 0.003 0.000 2.066 185 R HA 0.013 4.350 4.340 -0.004 0.000 0.232 185 R C 1.099 177.412 176.300 0.022 0.000 1.131 185 R CA 1.049 57.158 56.100 0.015 0.000 0.955 185 R CB 0.123 30.428 30.300 0.010 0.000 0.851 185 R HN 0.611 nan 8.270 nan 0.000 0.432 186 K N 1.298 121.685 120.400 -0.022 0.000 2.143 186 K HA -0.044 4.273 4.320 -0.004 0.000 0.239 186 K C 0.502 177.139 176.600 0.061 0.000 1.048 186 K CA 0.387 56.638 56.287 -0.060 0.000 0.867 186 K CB 0.241 32.518 32.500 -0.371 0.000 1.088 186 K HN 0.283 nan 8.250 nan 0.000 0.510 187 D N -0.625 119.824 120.400 0.083 0.000 2.340 187 D HA -0.062 4.575 4.640 -0.004 0.000 0.220 187 D C 0.340 176.628 176.300 -0.020 0.000 1.039 187 D CA 0.435 54.487 54.000 0.086 0.000 0.866 187 D CB -0.090 40.739 40.800 0.049 0.000 0.913 187 D HN 0.560 nan 8.370 nan 0.000 0.523 188 H N -1.886 117.244 119.070 0.101 0.000 2.980 188 H HA 0.477 5.031 4.556 -0.005 0.000 0.367 188 H C -1.133 174.361 175.328 0.277 0.000 1.206 188 H CA -1.220 54.894 56.048 0.110 0.000 1.126 188 H CB 0.662 30.434 29.762 0.017 0.000 1.838 188 H HN -0.181 nan 8.280 nan 0.000 0.552 189 L N 1.308 122.728 121.223 0.328 0.000 2.418 189 L HA 0.275 4.612 4.340 -0.004 0.000 0.265 189 L C 1.609 178.584 176.870 0.175 0.000 1.143 189 L CA 0.096 55.045 54.840 0.181 0.000 0.809 189 L CB 0.695 42.863 42.059 0.182 0.000 1.124 189 L HN 0.754 nan 8.230 nan 0.000 0.456 190 R N 1.954 122.515 120.500 0.101 0.000 2.466 190 R HA 0.369 4.706 4.340 -0.004 0.000 0.279 190 R C -0.215 176.137 176.300 0.087 0.000 0.976 190 R CA -0.093 56.076 56.100 0.115 0.000 1.081 190 R CB 0.168 30.511 30.300 0.073 0.000 1.215 190 R HN 0.744 nan 8.270 nan 0.000 0.546 191 A N 0.554 123.423 122.820 0.082 0.000 2.257 191 A HA 0.365 4.683 4.320 -0.004 0.000 0.289 191 A C 0.174 177.791 177.584 0.055 0.000 1.095 191 A CA -0.359 51.713 52.037 0.059 0.000 0.836 191 A CB 0.791 19.821 19.000 0.050 0.000 1.111 191 A HN 0.424 nan 8.150 nan 0.000 0.497 192 S N -0.164 115.559 115.700 0.039 0.000 2.573 192 S HA 0.128 4.595 4.470 -0.004 0.000 0.277 192 S C 1.038 175.657 174.600 0.032 0.000 1.346 192 S CA 0.430 58.648 58.200 0.031 0.000 1.034 192 S CB 0.291 63.502 63.200 0.019 0.000 0.879 192 S HN 0.711 nan 8.310 nan 0.000 0.528 193 T N 2.851 117.421 114.554 0.027 0.000 2.720 193 T HA -0.124 4.224 4.350 -0.004 0.000 0.268 193 T C 1.706 176.420 174.700 0.024 0.000 1.037 193 T CA 1.997 64.113 62.100 0.027 0.000 1.144 193 T CB -0.742 68.138 68.868 0.020 0.000 0.864 193 T HN 0.688 nan 8.240 nan 0.000 0.444 194 I N 0.722 121.302 120.570 0.017 0.000 2.226 194 I HA -0.147 4.020 4.170 -0.004 0.000 0.245 194 I C 2.638 178.764 176.117 0.014 0.000 1.100 194 I CA 1.109 62.416 61.300 0.013 0.000 1.374 194 I CB -0.652 37.352 38.000 0.008 0.000 1.057 194 I HN 0.113 nan 8.210 nan 0.000 0.413 195 M N 0.705 120.315 119.600 0.017 0.000 2.086 195 M HA -0.233 4.244 4.480 -0.004 0.000 0.261 195 M C 2.540 178.854 176.300 0.022 0.000 1.067 195 M CA 2.040 57.350 55.300 0.017 0.000 1.116 195 M CB -1.092 31.519 32.600 0.019 0.000 1.348 195 M HN 0.490 nan 8.290 nan 0.000 0.407 196 Q N 1.312 121.132 119.800 0.033 0.000 2.245 196 Q HA -0.125 4.212 4.340 -0.004 0.000 0.201 196 Q C 1.717 177.742 176.000 0.043 0.000 0.955 196 Q CA 1.329 57.160 55.803 0.047 0.000 0.870 196 Q CB -0.296 28.485 28.738 0.071 0.000 0.945 196 Q HN 0.621 nan 8.270 nan 0.000 0.461 197 K N 0.049 120.469 120.400 0.032 0.000 2.365 197 K HA -0.020 4.298 4.320 -0.004 0.000 0.197 197 K C 2.082 178.691 176.600 0.014 0.000 1.042 197 K CA 0.361 56.664 56.287 0.026 0.000 0.987 197 K CB -0.022 32.491 32.500 0.022 0.000 0.779 197 K HN 0.115 nan 8.250 nan 0.000 0.484 198 R N 0.887 121.393 120.500 0.010 0.000 2.073 198 R HA -0.015 4.323 4.340 -0.004 0.000 0.229 198 R C 2.267 178.563 176.300 -0.006 0.000 1.120 198 R CA 1.251 57.351 56.100 -0.000 0.000 0.967 198 R CB -0.281 30.018 30.300 -0.001 0.000 0.862 198 R HN 0.321 nan 8.270 nan 0.000 0.436 199 A N 0.988 123.807 122.820 -0.002 0.000 1.902 199 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 199 A C 1.883 179.461 177.584 -0.010 0.000 1.181 199 A CA 1.621 53.651 52.037 -0.012 0.000 0.623 199 A CB -0.401 18.594 19.000 -0.008 0.000 0.818 199 A HN 0.463 nan 8.150 nan 0.000 0.443 200 E N -0.594 119.612 120.200 0.010 0.000 2.072 200 E HA -0.190 4.157 4.350 -0.004 0.000 0.191 200 E C 2.090 178.692 176.600 0.003 0.000 0.985 200 E CA 1.419 57.830 56.400 0.018 0.000 0.801 200 E CB -0.105 29.619 29.700 0.040 0.000 0.750 200 E HN 0.677 nan 8.360 nan 0.000 0.452 201 K N 1.123 121.522 120.400 -0.002 0.000 2.148 201 K HA -0.110 4.207 4.320 -0.004 0.000 0.204 201 K C 0.798 177.385 176.600 -0.022 0.000 1.050 201 K CA 0.476 56.757 56.287 -0.009 0.000 0.942 201 K CB 0.065 32.560 32.500 -0.008 0.000 0.724 201 K HN -0.059 nan 8.250 nan 0.000 0.446 202 N N 2.293 120.976 118.700 -0.029 0.000 2.427 202 N HA -0.070 4.668 4.740 -0.004 0.000 0.269 202 N C 0.021 175.498 175.510 -0.055 0.000 1.235 202 N CA 0.537 53.559 53.050 -0.046 0.000 0.934 202 N CB 0.912 39.367 38.487 -0.053 0.000 1.121 202 N HN 0.221 nan 8.380 nan 0.000 0.480 203 E N 2.854 123.020 120.200 -0.056 0.000 2.204 203 E HA -0.137 4.211 4.350 -0.004 0.000 0.194 203 E C 0.734 177.283 176.600 -0.084 0.000 0.989 203 E CA 0.878 57.242 56.400 -0.059 0.000 0.824 203 E CB 0.259 29.928 29.700 -0.052 0.000 0.756 203 E HN 0.610 nan 8.360 nan 0.000 0.477 204 K N 0.293 120.634 120.400 -0.099 0.000 2.432 204 K HA 0.078 4.395 4.320 -0.004 0.000 0.196 204 K C 0.590 177.086 176.600 -0.172 0.000 1.038 204 K CA 0.312 56.521 56.287 -0.131 0.000 0.986 204 K CB 0.327 32.751 32.500 -0.126 0.000 0.782 204 K HN 0.096 nan 8.250 nan 0.000 0.485 205 I N 1.645 122.130 120.570 -0.142 0.000 2.321 205 I HA 0.097 4.265 4.170 -0.004 0.000 0.291 205 I C -0.188 175.846 176.117 -0.139 0.000 0.998 205 I CA -0.394 60.816 61.300 -0.150 0.000 1.227 205 I CB 1.269 39.209 38.000 -0.100 0.000 1.368 205 I HN -0.008 nan 8.210 nan 0.000 0.466 206 E N 7.307 127.397 120.200 -0.184 0.000 2.145 206 E HA 0.297 4.644 4.350 -0.004 0.000 0.262 206 E C -1.070 175.503 176.600 -0.045 0.000 0.883 206 E CA -0.976 55.364 56.400 -0.101 0.000 0.748 206 E CB 1.671 31.309 29.700 -0.102 0.000 1.140 206 E HN 0.540 nan 8.360 nan 0.000 0.417 207 I N 4.892 125.423 120.570 -0.065 0.000 2.337 207 I HA 0.181 4.348 4.170 -0.004 0.000 0.291 207 I C -1.533 174.468 176.117 -0.193 0.000 1.046 207 I CA -0.346 60.848 61.300 -0.177 0.000 1.324 207 I CB 0.466 38.290 38.000 -0.295 0.000 1.409 207 I HN 0.464 nan 8.210 nan 0.000 0.494 208 L N 9.834 130.962 121.223 -0.159 0.000 2.314 208 L HA 0.408 4.745 4.340 -0.004 0.000 0.275 208 L C -0.520 176.273 176.870 -0.129 0.000 1.068 208 L CA -0.220 54.581 54.840 -0.064 0.000 0.894 208 L CB -0.445 41.625 42.059 0.017 0.000 1.275 208 L HN 0.499 nan 8.230 nan 0.000 0.432 209 Y N 2.246 122.567 120.300 0.034 0.000 2.335 209 Y HA 0.004 4.551 4.550 -0.004 0.000 0.348 209 Y C 1.455 177.364 175.900 0.015 0.000 1.280 209 Y CA 0.104 58.217 58.100 0.020 0.000 1.504 209 Y CB 0.156 38.632 38.460 0.025 0.000 1.366 209 Y HN 0.635 nan 8.280 nan 0.000 0.621 210 N N -0.996 117.825 118.700 0.201 0.000 2.710 210 N HA -0.197 4.540 4.740 -0.004 0.000 0.249 210 N C -1.337 174.211 175.510 0.064 0.000 1.059 210 N CA 1.177 54.292 53.050 0.108 0.000 0.720 210 N CB -0.993 37.553 38.487 0.099 0.000 0.983 210 N HN 0.449 nan 8.380 nan 0.000 0.544 211 T N -0.333 114.247 114.554 0.044 0.000 2.848 211 T HA 0.619 4.966 4.350 -0.004 0.000 0.285 211 T C 0.022 174.730 174.700 0.012 0.000 0.995 211 T CA -0.725 61.387 62.100 0.019 0.000 0.970 211 T CB 1.959 70.828 68.868 0.003 0.000 0.976 211 T HN 0.147 nan 8.240 nan 0.000 0.441 212 V N 0.277 120.197 119.914 0.011 0.000 2.815 212 V HA 1.021 5.139 4.120 -0.004 0.000 0.314 212 V C 0.107 176.205 176.094 0.008 0.000 1.064 212 V CA -1.403 60.906 62.300 0.015 0.000 0.952 212 V CB 1.298 33.134 31.823 0.022 0.000 1.020 212 V HN 1.041 nan 8.190 nan 0.000 0.439 213 A N 2.210 125.039 122.820 0.016 0.000 2.286 213 A HA 0.826 5.143 4.320 -0.004 0.000 0.286 213 A C 0.177 177.776 177.584 0.024 0.000 1.097 213 A CA -0.329 51.713 52.037 0.009 0.000 0.821 213 A CB 1.124 20.129 19.000 0.008 0.000 1.076 213 A HN 1.000 nan 8.150 nan 0.000 0.490 214 L N -0.616 120.619 121.223 0.019 0.000 2.953 214 L HA 0.409 4.746 4.340 -0.004 0.000 0.258 214 L C 0.421 177.314 176.870 0.038 0.000 1.100 214 L CA 0.987 55.843 54.840 0.027 0.000 0.971 214 L CB 0.210 42.278 42.059 0.016 0.000 1.474 214 L HN 0.890 nan 8.230 nan 0.000 0.540 215 E N -0.830 119.391 120.200 0.034 0.000 2.388 215 E HA 0.578 4.925 4.350 -0.004 0.000 0.282 215 E C -1.705 174.920 176.600 0.041 0.000 1.026 215 E CA -0.400 56.030 56.400 0.050 0.000 0.820 215 E CB 1.722 31.449 29.700 0.044 0.000 1.226 215 E HN -0.041 nan 8.360 nan 0.000 0.432 216 A N 3.818 126.687 122.820 0.082 0.000 2.252 216 A HA 0.530 4.847 4.320 -0.004 0.000 0.309 216 A C -0.677 176.938 177.584 0.051 0.000 1.285 216 A CA -0.425 51.648 52.037 0.061 0.000 0.900 216 A CB 0.493 19.588 19.000 0.159 0.000 1.157 216 A HN 0.423 nan 8.150 nan 0.000 0.536 217 K N 1.516 121.850 120.400 -0.110 0.000 2.207 217 K HA 0.717 5.034 4.320 -0.004 0.000 0.255 217 K C 0.302 176.644 176.600 -0.430 0.000 0.941 217 K CA -0.167 56.042 56.287 -0.130 0.000 0.825 217 K CB 2.269 34.729 32.500 -0.067 0.000 1.119 217 K HN 0.899 nan 8.250 nan 0.000 0.430 218 G N 0.456 109.027 108.800 -0.382 0.000 2.650 218 G HA2 0.072 4.030 3.960 -0.004 0.000 0.310 218 G HA3 0.072 4.030 3.960 -0.004 0.000 0.310 218 G C -1.068 173.860 174.900 0.046 0.000 1.270 218 G CA -0.578 44.294 45.100 -0.380 0.000 0.810 218 G HN 0.625 nan 8.290 nan 0.000 0.493 219 D N -1.263 119.201 120.400 0.107 0.000 2.368 219 D HA 0.359 4.996 4.640 -0.004 0.000 0.218 219 D C 1.491 177.893 176.300 0.169 0.000 1.112 219 D CA 0.860 54.932 54.000 0.120 0.000 0.834 219 D CB 0.279 41.117 40.800 0.063 0.000 0.953 219 D HN 1.761 nan 8.370 nan 0.000 0.505 220 G N 1.433 110.415 108.800 0.304 0.000 2.232 220 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.226 220 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.226 220 G C 0.978 175.934 174.900 0.093 0.000 0.996 220 G CA 0.507 45.691 45.100 0.140 0.000 0.626 220 G HN 0.600 nan 8.290 nan 0.000 0.509 221 K N -1.732 118.788 120.400 0.199 0.000 2.585 221 K HA 0.697 5.014 4.320 -0.004 0.000 0.210 221 K C 0.123 176.842 176.600 0.198 0.000 1.504 221 K CA -0.247 56.118 56.287 0.130 0.000 1.029 221 K CB 0.718 33.254 32.500 0.060 0.000 1.332 221 K HN 0.284 nan 8.250 nan 0.000 0.569 222 L N 2.046 123.413 121.223 0.240 0.000 2.422 222 L HA 0.432 4.770 4.340 -0.004 0.000 0.264 222 L C -1.295 175.552 176.870 -0.038 0.000 0.984 222 L CA -1.076 53.843 54.840 0.131 0.000 0.819 222 L CB 2.044 44.120 42.059 0.029 0.000 1.330 222 L HN 0.214 nan 8.230 nan 0.000 0.410 223 L N 3.476 124.611 121.223 -0.147 0.000 2.455 223 L HA 0.222 4.560 4.340 -0.004 0.000 0.272 223 L C 0.565 177.313 176.870 -0.203 0.000 1.174 223 L CA 0.678 55.285 54.840 -0.389 0.000 0.869 223 L CB 0.129 42.068 42.059 -0.201 0.000 1.130 223 L HN 0.861 nan 8.230 nan 0.000 0.474 224 N N 2.709 121.271 118.700 -0.229 0.000 2.118 224 N HA 0.431 5.169 4.740 -0.004 0.000 0.226 224 N C -0.698 174.756 175.510 -0.093 0.000 1.305 224 N CA 0.270 53.255 53.050 -0.110 0.000 0.890 224 N CB 0.878 39.318 38.487 -0.078 0.000 1.118 224 N HN 0.621 nan 8.380 nan 0.000 0.511 225 A N 0.054 122.795 122.820 -0.131 0.000 2.599 225 A HA 0.621 4.938 4.320 -0.004 0.000 0.294 225 A C -2.079 175.437 177.584 -0.113 0.000 1.055 225 A CA -0.720 51.255 52.037 -0.104 0.000 0.683 225 A CB 0.708 19.657 19.000 -0.084 0.000 1.278 225 A HN 0.105 nan 8.150 nan 0.000 0.412 226 L N 1.195 122.358 121.223 -0.100 0.000 2.322 226 L HA 0.616 4.953 4.340 -0.004 0.000 0.281 226 L C 0.181 177.006 176.870 -0.074 0.000 1.014 226 L CA -0.984 53.805 54.840 -0.084 0.000 0.815 226 L CB 1.855 43.861 42.059 -0.088 0.000 1.247 226 L HN 0.809 nan 8.230 nan 0.000 0.421 227 R N 4.132 124.605 120.500 -0.046 0.000 2.242 227 R HA 0.450 4.787 4.340 -0.004 0.000 0.334 227 R C -0.798 175.482 176.300 -0.033 0.000 1.071 227 R CA -0.035 56.044 56.100 -0.035 0.000 0.922 227 R CB -0.046 30.247 30.300 -0.012 0.000 1.023 227 R HN 0.541 nan 8.270 nan 0.000 0.458 228 I N -0.642 119.900 120.570 -0.046 0.000 2.846 228 I HA 0.626 4.793 4.170 -0.004 0.000 0.307 228 I C -0.894 175.207 176.117 -0.028 0.000 1.053 228 I CA -1.048 60.227 61.300 -0.042 0.000 1.050 228 I CB 2.376 40.334 38.000 -0.071 0.000 1.239 228 I HN 0.402 nan 8.210 nan 0.000 0.439 229 K N 3.051 123.442 120.400 -0.015 0.000 2.471 229 K HA 0.336 4.654 4.320 -0.004 0.000 0.252 229 K C -1.188 175.414 176.600 0.002 0.000 0.938 229 K CA -0.674 55.610 56.287 -0.005 0.000 0.796 229 K CB 1.394 33.896 32.500 0.002 0.000 1.161 229 K HN 0.742 nan 8.250 nan 0.000 0.425 230 N N 2.722 121.425 118.700 0.005 0.000 2.415 230 N HA 0.003 4.740 4.740 -0.004 0.000 0.246 230 N C 0.631 176.154 175.510 0.021 0.000 1.078 230 N CA 0.030 53.091 53.050 0.018 0.000 0.942 230 N CB 1.260 39.758 38.487 0.019 0.000 1.140 230 N HN 0.721 nan 8.380 nan 0.000 0.501 231 T N 1.327 115.897 114.554 0.026 0.000 2.867 231 T HA -0.153 4.195 4.350 -0.004 0.000 0.268 231 T C 1.700 176.415 174.700 0.025 0.000 1.057 231 T CA 1.035 63.149 62.100 0.024 0.000 1.136 231 T CB -0.021 68.863 68.868 0.026 0.000 0.874 231 T HN 0.403 nan 8.240 nan 0.000 0.466 232 K N 1.548 121.967 120.400 0.031 0.000 2.020 232 K HA -0.047 4.270 4.320 -0.004 0.000 0.212 232 K C 2.025 178.639 176.600 0.022 0.000 1.050 232 K CA 1.443 57.747 56.287 0.029 0.000 0.929 232 K CB -0.090 32.431 32.500 0.035 0.000 0.714 232 K HN 0.347 nan 8.250 nan 0.000 0.443 233 K N 0.167 120.580 120.400 0.022 0.000 2.387 233 K HA 0.084 4.401 4.320 -0.004 0.000 0.198 233 K C -0.137 176.471 176.600 0.013 0.000 1.022 233 K CA 0.087 56.384 56.287 0.017 0.000 1.128 233 K CB 0.130 32.640 32.500 0.017 0.000 0.853 233 K HN 0.276 nan 8.250 nan 0.000 0.523 234 N N 2.462 121.170 118.700 0.014 0.000 2.708 234 N HA -0.235 4.502 4.740 -0.004 0.000 0.251 234 N C -1.129 174.386 175.510 0.008 0.000 1.017 234 N CA 0.600 53.657 53.050 0.011 0.000 0.742 234 N CB -0.441 38.052 38.487 0.010 0.000 0.943 234 N HN 0.429 nan 8.380 nan 0.000 0.539 235 E N 0.693 120.897 120.200 0.007 0.000 2.158 235 E HA 0.252 4.600 4.350 -0.004 0.000 0.271 235 E C -1.041 175.557 176.600 -0.002 0.000 0.911 235 E CA -0.510 55.892 56.400 0.003 0.000 0.767 235 E CB 1.080 30.782 29.700 0.004 0.000 1.120 235 E HN 0.280 nan 8.360 nan 0.000 0.405 236 E N 2.362 122.559 120.200 -0.004 0.000 2.175 236 E HA 0.333 4.680 4.350 -0.004 0.000 0.278 236 E C -1.220 175.371 176.600 -0.016 0.000 0.969 236 E CA -0.223 56.172 56.400 -0.009 0.000 0.796 236 E CB 1.804 31.501 29.700 -0.005 0.000 1.104 236 E HN 0.354 nan 8.360 nan 0.000 0.395 237 T N 2.582 117.120 114.554 -0.027 0.000 2.853 237 T HA 0.236 4.583 4.350 -0.004 0.000 0.311 237 T C -1.722 172.946 174.700 -0.053 0.000 1.307 237 T CA -0.878 61.200 62.100 -0.037 0.000 1.019 237 T CB 1.075 69.918 68.868 -0.042 0.000 1.264 237 T HN 0.297 nan 8.240 nan 0.000 0.497 238 D N 2.526 122.892 120.400 -0.057 0.000 2.274 238 D HA 0.375 5.013 4.640 -0.004 0.000 0.239 238 D C -0.594 175.642 176.300 -0.106 0.000 1.104 238 D CA -0.175 53.783 54.000 -0.069 0.000 0.840 238 D CB 1.370 42.139 40.800 -0.051 0.000 1.100 238 D HN 0.299 nan 8.370 nan 0.000 0.477 239 L N 5.653 126.790 121.223 -0.144 0.000 2.264 239 L HA 0.379 4.716 4.340 -0.004 0.000 0.287 239 L C -2.470 174.293 176.870 -0.177 0.000 1.039 239 L CA -1.741 52.960 54.840 -0.232 0.000 0.829 239 L CB 1.277 43.130 42.059 -0.343 0.000 1.211 239 L HN 0.064 nan 8.230 nan 0.000 0.427 240 P HA 0.158 nan 4.420 nan 0.000 0.269 240 P C -1.141 176.154 177.300 -0.008 0.000 1.252 240 P CA 0.185 63.254 63.100 -0.052 0.000 0.780 240 P CB 0.830 32.523 31.700 -0.012 0.000 0.829 241 V N 3.142 123.055 119.914 -0.003 0.000 2.891 241 V HA 0.198 4.315 4.120 -0.004 0.000 0.304 241 V C 0.697 176.820 176.094 0.049 0.000 1.171 241 V CA -0.237 62.095 62.300 0.054 0.000 0.943 241 V CB 2.424 34.265 31.823 0.031 0.000 1.037 241 V HN 0.506 nan 8.190 nan 0.000 0.427 242 S N 2.228 117.995 115.700 0.112 0.000 2.554 242 S HA 0.533 5.000 4.470 -0.004 0.000 0.226 242 S C 0.431 175.189 174.600 0.264 0.000 0.980 242 S CA 0.229 58.507 58.200 0.130 0.000 0.939 242 S CB 0.700 63.975 63.200 0.126 0.000 0.832 242 S HN 1.375 nan 8.310 nan 0.000 0.486 243 G N 0.904 109.845 108.800 0.234 0.000 2.759 243 G HA2 0.560 4.518 3.960 -0.004 0.000 0.297 243 G HA3 0.560 4.518 3.960 -0.004 0.000 0.297 243 G C -2.079 172.845 174.900 0.040 0.000 1.434 243 G CA -0.734 44.492 45.100 0.210 0.000 0.980 243 G HN 0.332 nan 8.290 nan 0.000 0.531 244 L N 0.901 122.058 121.223 -0.111 0.000 2.362 244 L HA 0.908 5.245 4.340 -0.004 0.000 0.275 244 L C -1.836 174.823 176.870 -0.352 0.000 0.998 244 L CA -1.214 53.535 54.840 -0.153 0.000 0.820 244 L CB 1.367 43.303 42.059 -0.205 0.000 1.270 244 L HN 0.355 nan 8.230 nan 0.000 0.415 245 F N 4.762 124.575 119.950 -0.228 0.000 2.460 245 F HA 0.447 4.971 4.527 -0.004 0.000 0.341 245 F C -0.689 175.033 175.800 -0.130 0.000 1.130 245 F CA -0.342 57.559 58.000 -0.165 0.000 0.962 245 F CB 1.190 40.117 39.000 -0.123 0.000 1.171 245 F HN 0.328 nan 8.300 nan 0.000 0.436 246 Y N 2.152 122.526 120.300 0.123 0.000 2.465 246 Y HA 0.399 4.946 4.550 -0.005 0.000 0.331 246 Y C 0.619 176.571 175.900 0.086 0.000 1.102 246 Y CA -0.576 57.571 58.100 0.077 0.000 1.358 246 Y CB 0.859 39.337 38.460 0.030 0.000 1.213 246 Y HN 0.620 nan 8.280 nan 0.000 0.525 247 A N 4.863 127.828 122.820 0.241 0.000 3.176 247 A HA 0.345 4.662 4.320 -0.004 0.000 0.265 247 A C 0.193 177.841 177.584 0.107 0.000 0.936 247 A CA -0.421 51.708 52.037 0.154 0.000 1.033 247 A CB -1.059 18.020 19.000 0.132 0.000 1.158 247 A HN 0.815 nan 8.150 nan 0.000 0.485 248 I N -3.151 117.461 120.570 0.070 0.000 3.856 248 I HA 0.611 4.779 4.170 -0.004 0.000 0.333 248 I C 0.682 176.792 176.117 -0.012 0.000 1.525 248 I CA 0.123 61.439 61.300 0.026 0.000 1.173 248 I CB -0.029 37.976 38.000 0.008 0.000 1.175 248 I HN 0.551 nan 8.210 nan 0.000 0.424 249 G N 1.304 110.105 108.800 0.002 0.000 2.610 249 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.304 249 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.304 249 G C -1.086 173.744 174.900 -0.115 0.000 1.309 249 G CA -0.589 44.559 45.100 0.080 0.000 0.906 249 G HN 0.620 nan 8.290 nan 0.000 0.521 250 H N -1.458 117.643 119.070 0.052 0.000 2.980 250 H HA 0.732 5.286 4.556 -0.004 0.000 0.367 250 H C -0.368 174.927 175.328 -0.054 0.000 1.206 250 H CA 0.057 56.125 56.048 0.034 0.000 1.126 250 H CB 2.143 31.983 29.762 0.130 0.000 1.838 250 H HN 0.566 nan 8.280 nan 0.000 0.552 251 T N 3.611 118.184 114.554 0.032 0.000 3.053 251 T HA 0.289 4.636 4.350 -0.004 0.000 0.363 251 T C -2.664 171.966 174.700 -0.118 0.000 1.239 251 T CA -1.369 60.690 62.100 -0.068 0.000 1.071 251 T CB 0.490 69.324 68.868 -0.055 0.000 1.089 251 T HN 0.222 nan 8.240 nan 0.000 0.527 252 P HA 0.221 nan 4.420 nan 0.000 0.266 252 P C -0.256 176.959 177.300 -0.142 0.000 1.215 252 P CA -0.236 62.683 63.100 -0.302 0.000 0.763 252 P CB 0.336 31.687 31.700 -0.581 0.000 0.806 253 A N 3.282 126.061 122.820 -0.067 0.000 3.048 253 A HA 0.224 4.541 4.320 -0.004 0.000 0.264 253 A C 1.063 178.634 177.584 -0.022 0.000 1.796 253 A CA 0.233 52.249 52.037 -0.036 0.000 1.445 253 A CB -1.051 17.944 19.000 -0.009 0.000 1.074 253 A HN 0.546 nan 8.150 nan 0.000 0.621 254 T N -2.934 111.596 114.554 -0.040 0.000 3.132 254 T HA 0.195 4.542 4.350 -0.004 0.000 0.274 254 T C 1.245 175.925 174.700 -0.033 0.000 1.011 254 T CA 0.003 62.091 62.100 -0.020 0.000 0.899 254 T CB 0.000 68.854 68.868 -0.024 0.000 1.089 254 T HN 0.443 nan 8.240 nan 0.000 0.543 255 K N 1.709 122.085 120.400 -0.041 0.000 2.147 255 K HA 0.066 4.384 4.320 -0.004 0.000 0.205 255 K C 2.035 178.606 176.600 -0.049 0.000 1.049 255 K CA 1.494 57.754 56.287 -0.046 0.000 0.936 255 K CB -0.489 31.983 32.500 -0.046 0.000 0.722 255 K HN 0.708 nan 8.250 nan 0.000 0.446 256 I N -1.735 118.810 120.570 -0.041 0.000 2.756 256 I HA -0.101 4.066 4.170 -0.004 0.000 0.262 256 I C 1.169 177.246 176.117 -0.065 0.000 1.225 256 I CA 0.754 62.029 61.300 -0.042 0.000 1.472 256 I CB -0.022 37.962 38.000 -0.026 0.000 1.094 256 I HN -0.104 nan 8.210 nan 0.000 0.454 257 V N -1.854 118.010 119.914 -0.083 0.000 3.330 257 V HA 0.577 4.694 4.120 -0.004 0.000 0.309 257 V C 1.128 177.133 176.094 -0.149 0.000 1.481 257 V CA -0.320 61.882 62.300 -0.163 0.000 1.068 257 V CB -0.899 30.774 31.823 -0.249 0.000 0.935 257 V HN 0.273 nan 8.190 nan 0.000 0.453 258 A N 1.202 123.965 122.820 -0.095 0.000 2.540 258 A HA 0.483 4.800 4.320 -0.004 0.000 0.239 258 A C 1.766 179.299 177.584 -0.085 0.000 1.061 258 A CA 1.058 53.048 52.037 -0.078 0.000 0.758 258 A CB -0.624 18.340 19.000 -0.059 0.000 0.991 258 A HN 2.023 nan 8.150 nan 0.000 0.502 259 G N 1.081 109.835 108.800 -0.077 0.000 2.212 259 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.266 259 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.266 259 G C 0.739 175.584 174.900 -0.093 0.000 0.978 259 G CA 0.936 45.993 45.100 -0.071 0.000 0.632 259 G HN 0.815 nan 8.290 nan 0.000 0.537 260 Q N -1.094 118.624 119.800 -0.138 0.000 2.378 260 Q HA 0.503 4.840 4.340 -0.004 0.000 0.216 260 Q C 0.496 176.358 176.000 -0.229 0.000 0.892 260 Q CA 0.956 56.648 55.803 -0.185 0.000 0.931 260 Q CB 1.541 30.131 28.738 -0.247 0.000 1.086 260 Q HN 0.708 nan 8.270 nan 0.000 0.528 261 V N 1.050 120.838 119.914 -0.210 0.000 2.891 261 V HA 0.188 4.305 4.120 -0.004 0.000 0.304 261 V C -1.858 174.184 176.094 -0.088 0.000 1.171 261 V CA -0.906 61.283 62.300 -0.185 0.000 0.943 261 V CB 2.220 33.852 31.823 -0.318 0.000 1.037 261 V HN 0.013 nan 8.190 nan 0.000 0.427 262 D N 4.181 124.554 120.400 -0.046 0.000 2.520 262 D HA 0.368 5.005 4.640 -0.004 0.000 0.243 262 D C 0.427 176.734 176.300 0.012 0.000 1.160 262 D CA 0.970 54.962 54.000 -0.014 0.000 0.877 262 D CB 0.917 41.716 40.800 -0.003 0.000 1.150 262 D HN 0.904 nan 8.370 nan 0.000 0.494 263 T N -0.831 113.731 114.554 0.013 0.000 2.930 263 T HA 0.570 4.918 4.350 -0.004 0.000 0.290 263 T C -0.168 174.559 174.700 0.045 0.000 1.052 263 T CA -1.137 60.986 62.100 0.039 0.000 1.017 263 T CB 1.951 70.832 68.868 0.021 0.000 1.137 263 T HN 0.250 nan 8.240 nan 0.000 0.511 264 D N -0.541 119.906 120.400 0.079 0.000 2.511 264 D HA 0.264 4.901 4.640 -0.004 0.000 0.276 264 D C 1.132 177.472 176.300 0.067 0.000 1.220 264 D CA -0.698 53.348 54.000 0.077 0.000 1.077 264 D CB 0.278 41.138 40.800 0.101 0.000 1.126 264 D HN 0.544 nan 8.370 nan 0.000 0.583 265 E N -0.692 119.546 120.200 0.064 0.000 2.058 265 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 265 E C 1.783 178.417 176.600 0.056 0.000 0.997 265 E CA 1.564 57.994 56.400 0.050 0.000 0.801 265 E CB -0.330 29.398 29.700 0.047 0.000 0.746 265 E HN 0.601 nan 8.360 nan 0.000 0.450 266 A N -0.491 122.392 122.820 0.106 0.000 2.235 266 A HA 0.173 4.490 4.320 -0.004 0.000 0.208 266 A C 1.661 179.224 177.584 -0.035 0.000 1.172 266 A CA 1.281 53.375 52.037 0.094 0.000 0.786 266 A CB -0.051 19.097 19.000 0.247 0.000 0.804 266 A HN 0.383 nan 8.150 nan 0.000 0.479 267 G N -2.583 106.208 108.800 -0.015 0.000 2.195 267 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.224 267 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.224 267 G C 0.089 174.931 174.900 -0.096 0.000 0.990 267 G CA 0.029 45.076 45.100 -0.088 0.000 0.639 267 G HN 0.406 nan 8.290 nan 0.000 0.514 268 Y N 0.938 121.248 120.300 0.017 0.000 2.597 268 Y HA 0.427 4.975 4.550 -0.003 0.000 0.336 268 Y C 1.707 177.622 175.900 0.025 0.000 1.216 268 Y CA -0.160 57.952 58.100 0.021 0.000 1.463 268 Y CB 0.457 38.924 38.460 0.011 0.000 1.303 268 Y HN 0.141 nan 8.280 nan 0.000 0.576 269 I N 3.551 124.240 120.570 0.199 0.000 2.556 269 I HA -0.016 4.151 4.170 -0.004 0.000 0.284 269 I C 0.361 176.557 176.117 0.131 0.000 1.114 269 I CA -0.017 61.370 61.300 0.144 0.000 1.418 269 I CB 0.614 38.707 38.000 0.155 0.000 1.394 269 I HN 0.485 nan 8.210 nan 0.000 0.552 270 K N 4.762 125.219 120.400 0.094 0.000 2.187 270 K HA 0.138 4.455 4.320 -0.004 0.000 0.242 270 K C 0.056 176.691 176.600 0.059 0.000 1.179 270 K CA -0.124 56.204 56.287 0.068 0.000 1.097 270 K CB 0.207 32.737 32.500 0.049 0.000 1.634 270 K HN 0.551 nan 8.250 nan 0.000 0.335 271 T N 1.052 115.644 114.554 0.063 0.000 2.898 271 T HA 0.078 4.425 4.350 -0.004 0.000 0.301 271 T C -0.077 174.649 174.700 0.044 0.000 1.049 271 T CA -0.499 61.636 62.100 0.058 0.000 1.095 271 T CB 0.625 69.530 68.868 0.061 0.000 0.976 271 T HN 0.094 nan 8.240 nan 0.000 0.539 272 V N 7.856 127.797 119.914 0.045 0.000 2.446 272 V HA 0.188 4.306 4.120 -0.004 0.000 0.276 272 V C -1.896 174.220 176.094 0.037 0.000 1.030 272 V CA -1.527 60.796 62.300 0.038 0.000 1.033 272 V CB 0.522 32.370 31.823 0.041 0.000 0.993 272 V HN 0.791 nan 8.190 nan 0.000 0.477 273 P HA 0.127 nan 4.420 nan 0.000 0.260 273 P C 0.934 178.250 177.300 0.027 0.000 1.172 273 P CA 1.425 64.543 63.100 0.029 0.000 0.760 273 P CB 0.378 32.092 31.700 0.024 0.000 0.773 274 G N 1.602 110.416 108.800 0.024 0.000 2.141 274 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.242 274 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.242 274 G C 0.166 175.074 174.900 0.014 0.000 0.982 274 G CA 0.263 45.371 45.100 0.014 0.000 0.662 274 G HN 0.925 nan 8.290 nan 0.000 0.527 275 S N -2.177 113.539 115.700 0.027 0.000 2.727 275 S HA 0.761 5.228 4.470 -0.004 0.000 0.278 275 S C 0.807 175.440 174.600 0.055 0.000 1.186 275 S CA 0.739 58.961 58.200 0.036 0.000 0.836 275 S CB 1.095 64.330 63.200 0.057 0.000 1.186 275 S HN 1.473 nan 8.310 nan 0.000 0.499 276 S N 0.041 115.793 115.700 0.088 0.000 2.540 276 S HA 0.351 4.818 4.470 -0.004 0.000 0.218 276 S C 0.717 175.443 174.600 0.210 0.000 0.977 276 S CA -0.575 57.703 58.200 0.129 0.000 0.918 276 S CB -0.521 62.745 63.200 0.110 0.000 0.806 276 S HN 0.602 nan 8.310 nan 0.000 0.496 277 L N 1.969 123.307 121.223 0.192 0.000 2.483 277 L HA 0.291 4.629 4.340 -0.004 0.000 0.277 277 L C 0.590 177.474 176.870 0.023 0.000 1.248 277 L CA 0.761 55.666 54.840 0.109 0.000 0.825 277 L CB 0.142 42.258 42.059 0.095 0.000 1.096 277 L HN 0.290 nan 8.230 nan 0.000 0.512 278 T N -0.566 113.957 114.554 -0.052 0.000 2.841 278 T HA 0.085 4.432 4.350 -0.004 0.000 0.296 278 T C 0.831 175.522 174.700 -0.015 0.000 1.166 278 T CA -0.329 61.769 62.100 -0.003 0.000 1.007 278 T CB 1.929 70.832 68.868 0.059 0.000 1.253 278 T HN 0.670 nan 8.240 nan 0.000 0.511 279 S N 0.074 115.776 115.700 0.003 0.000 2.423 279 S HA -0.065 4.402 4.470 -0.004 0.000 0.238 279 S C 0.642 175.223 174.600 -0.031 0.000 1.028 279 S CA 1.105 59.296 58.200 -0.015 0.000 1.000 279 S CB -0.138 63.047 63.200 -0.025 0.000 0.797 279 S HN 0.439 nan 8.310 nan 0.000 0.487 280 V N 3.977 123.867 119.914 -0.041 0.000 2.378 280 V HA 0.393 4.510 4.120 -0.004 0.000 0.288 280 V C -2.353 173.709 176.094 -0.053 0.000 1.016 280 V CA -2.140 60.140 62.300 -0.033 0.000 0.840 280 V CB 1.572 33.336 31.823 -0.098 0.000 0.994 280 V HN 0.202 nan 8.190 nan 0.000 0.431 281 P HA 0.181 nan 4.420 nan 0.000 0.268 281 P C 0.975 178.112 177.300 -0.272 0.000 1.204 281 P CA 1.212 64.220 63.100 -0.153 0.000 0.768 281 P CB 0.978 32.694 31.700 0.026 0.000 0.842 282 G N 2.266 110.507 108.800 -0.932 0.000 2.253 282 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.251 282 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.251 282 G C -0.231 174.446 174.900 -0.371 0.000 0.998 282 G CA -0.201 44.326 45.100 -0.955 0.000 0.621 282 G HN 0.546 nan 8.290 nan 0.000 0.524 283 F N 1.445 121.045 119.950 -0.583 0.000 2.415 283 F HA 0.730 5.255 4.527 -0.004 0.000 0.348 283 F C -0.400 174.958 175.800 -0.736 0.000 1.119 283 F CA -1.182 56.555 58.000 -0.439 0.000 1.069 283 F CB 0.622 39.415 39.000 -0.343 0.000 1.124 283 F HN -0.042 nan 8.300 nan 0.000 0.472 284 F N 4.056 123.659 119.950 -0.578 0.000 2.576 284 F HA 0.781 5.306 4.527 -0.004 0.000 0.313 284 F C -0.304 175.188 175.800 -0.513 0.000 1.078 284 F CA -1.054 56.715 58.000 -0.385 0.000 0.921 284 F CB 1.772 40.638 39.000 -0.223 0.000 1.232 284 F HN 0.525 nan 8.300 nan 0.000 0.459 285 A N 1.313 124.085 122.820 -0.079 0.000 2.371 285 A HA 0.956 5.273 4.320 -0.004 0.000 0.311 285 A C -1.306 176.283 177.584 0.008 0.000 1.068 285 A CA -0.550 51.445 52.037 -0.070 0.000 0.744 285 A CB 1.248 20.246 19.000 -0.003 0.000 1.239 285 A HN 1.114 nan 8.150 nan 0.000 0.435 286 A N 1.062 123.886 122.820 0.007 0.000 2.423 286 A HA 0.989 5.306 4.320 -0.004 0.000 0.304 286 A C 0.587 178.202 177.584 0.051 0.000 1.104 286 A CA 0.135 52.187 52.037 0.025 0.000 0.757 286 A CB 0.945 19.949 19.000 0.007 0.000 1.313 286 A HN 2.906 nan 8.150 nan 0.000 0.423 287 G N 0.836 109.674 108.800 0.063 0.000 2.693 287 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.226 287 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.226 287 G C 0.179 175.142 174.900 0.105 0.000 1.354 287 G CA 0.553 45.704 45.100 0.084 0.000 0.873 287 G HN 0.833 nan 8.290 nan 0.000 0.562 288 D N -0.897 119.576 120.400 0.122 0.000 2.220 288 D HA -0.121 4.516 4.640 -0.004 0.000 0.198 288 D C 2.474 178.916 176.300 0.236 0.000 1.001 288 D CA 1.556 55.652 54.000 0.159 0.000 0.875 288 D CB -0.258 40.636 40.800 0.157 0.000 0.921 288 D HN 0.634 nan 8.370 nan 0.000 0.454 289 V N 0.313 120.331 119.914 0.173 0.000 2.794 289 V HA -0.246 3.871 4.120 -0.004 0.000 0.260 289 V C 1.269 177.520 176.094 0.260 0.000 1.103 289 V CA 2.192 64.591 62.300 0.165 0.000 1.125 289 V CB -0.181 31.699 31.823 0.096 0.000 0.702 289 V HN 0.379 nan 8.190 nan 0.000 0.494 290 Q N -1.254 118.689 119.800 0.237 0.000 2.064 290 Q HA 0.303 4.640 4.340 -0.004 0.000 0.213 290 Q C -0.251 175.798 176.000 0.082 0.000 0.779 290 Q CA 0.031 55.949 55.803 0.193 0.000 1.032 290 Q CB 0.130 28.941 28.738 0.122 0.000 1.203 290 Q HN 0.491 nan 8.270 nan 0.000 0.457 291 D N 0.287 120.714 120.400 0.046 0.000 2.505 291 D HA 0.267 4.904 4.640 -0.004 0.000 0.250 291 D C -0.010 176.091 176.300 -0.332 0.000 1.164 291 D CA -0.281 53.669 54.000 -0.084 0.000 0.870 291 D CB 1.625 42.453 40.800 0.047 0.000 1.160 291 D HN 0.051 nan 8.370 nan 0.000 0.549 292 S N 3.309 118.644 115.700 -0.607 0.000 2.540 292 S HA 0.164 4.632 4.470 -0.004 0.000 0.218 292 S C 0.938 175.252 174.600 -0.476 0.000 0.977 292 S CA -0.035 57.654 58.200 -0.851 0.000 0.918 292 S CB 0.124 62.618 63.200 -1.177 0.000 0.806 292 S HN 0.410 nan 8.310 nan 0.000 0.496 293 K N -0.640 119.508 120.400 -0.419 0.000 2.306 293 K HA 0.236 4.553 4.320 -0.004 0.000 0.200 293 K C 0.816 177.083 176.600 -0.554 0.000 1.083 293 K CA 0.536 56.498 56.287 -0.542 0.000 0.959 293 K CB 0.014 32.035 32.500 -0.799 0.000 0.994 293 K HN 0.384 nan 8.250 nan 0.000 0.492 294 Y N 0.702 120.937 120.300 -0.108 0.000 2.382 294 Y HA 0.210 4.760 4.550 -0.001 0.000 0.292 294 Y C 0.036 175.901 175.900 -0.059 0.000 1.151 294 Y CA -0.287 57.769 58.100 -0.073 0.000 1.198 294 Y CB 0.166 38.596 38.460 -0.050 0.000 1.195 294 Y HN -0.172 nan 8.280 nan 0.000 0.530 295 R N 1.389 121.949 120.500 0.100 0.000 3.146 295 R HA -0.162 4.176 4.340 -0.004 0.000 0.250 295 R C -1.162 175.197 176.300 0.098 0.000 0.912 295 R CA 0.173 56.309 56.100 0.060 0.000 0.633 295 R CB -1.725 28.554 30.300 -0.036 0.000 1.180 295 R HN 0.279 nan 8.270 nan 0.000 0.464 296 Q N -0.949 118.921 119.800 0.117 0.000 2.451 296 Q HA 0.524 4.861 4.340 -0.004 0.000 0.281 296 Q C 0.711 176.796 176.000 0.142 0.000 1.099 296 Q CA 0.100 55.975 55.803 0.120 0.000 0.806 296 Q CB 1.799 30.595 28.738 0.097 0.000 1.419 296 Q HN 0.253 nan 8.270 nan 0.000 0.427 297 A N 1.206 124.138 122.820 0.188 0.000 1.902 297 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 297 A C 1.688 179.464 177.584 0.320 0.000 1.181 297 A CA 1.677 53.872 52.037 0.264 0.000 0.623 297 A CB -0.384 18.809 19.000 0.323 0.000 0.818 297 A HN 0.635 nan 8.150 nan 0.000 0.443 298 I N 0.733 121.427 120.570 0.206 0.000 2.315 298 I HA -0.182 3.985 4.170 -0.004 0.000 0.248 298 I C 2.564 178.673 176.117 -0.013 0.000 1.117 298 I CA 2.437 63.713 61.300 -0.041 0.000 1.404 298 I CB -0.516 37.304 38.000 -0.300 0.000 1.071 298 I HN 0.502 nan 8.210 nan 0.000 0.419 299 T N -2.878 111.681 114.554 0.008 0.000 2.857 299 T HA -0.077 4.270 4.350 -0.004 0.000 0.266 299 T C 2.034 176.753 174.700 0.031 0.000 1.048 299 T CA 1.430 63.519 62.100 -0.020 0.000 1.139 299 T CB -0.832 68.017 68.868 -0.031 0.000 0.874 299 T HN 0.283 nan 8.240 nan 0.000 0.455 300 S N 2.080 117.832 115.700 0.086 0.000 2.368 300 S HA 0.091 4.558 4.470 -0.004 0.000 0.225 300 S C 2.652 177.315 174.600 0.105 0.000 1.030 300 S CA 1.001 59.261 58.200 0.100 0.000 0.999 300 S CB -0.866 62.410 63.200 0.126 0.000 0.844 300 S HN 0.760 nan 8.310 nan 0.000 0.459 301 A N 1.607 124.520 122.820 0.155 0.000 1.902 301 A HA 0.065 4.382 4.320 -0.004 0.000 0.217 301 A C 2.320 179.963 177.584 0.098 0.000 1.181 301 A CA 1.756 53.903 52.037 0.182 0.000 0.623 301 A CB -1.468 17.725 19.000 0.322 0.000 0.818 301 A HN 0.513 nan 8.150 nan 0.000 0.443 302 G N 0.130 108.957 108.800 0.044 0.000 2.459 302 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 302 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 302 G C 2.002 176.880 174.900 -0.036 0.000 1.183 302 G CA 1.973 47.064 45.100 -0.016 0.000 0.776 302 G HN 0.938 nan 8.290 nan 0.000 0.552 303 S N 0.648 116.339 115.700 -0.016 0.000 2.447 303 S HA 0.106 4.573 4.470 -0.004 0.000 0.233 303 S C 2.408 176.989 174.600 -0.030 0.000 1.006 303 S CA 1.370 59.557 58.200 -0.022 0.000 0.957 303 S CB -0.537 62.666 63.200 0.006 0.000 0.773 303 S HN 0.475 nan 8.310 nan 0.000 0.507 304 G N 0.833 109.630 108.800 -0.006 0.000 2.421 304 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.216 304 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.216 304 G C 1.763 176.616 174.900 -0.079 0.000 1.171 304 G CA 0.847 45.942 45.100 -0.008 0.000 0.775 304 G HN 0.643 nan 8.290 nan 0.000 0.543 305 C N 0.708 119.930 119.300 -0.131 0.000 2.413 305 C HA -0.020 4.437 4.460 -0.004 0.000 0.276 305 C C 3.007 177.784 174.990 -0.356 0.000 1.248 305 C CA 1.566 60.352 59.018 -0.386 0.000 1.742 305 C CB -0.951 26.521 27.740 -0.447 0.000 2.017 305 C HN 0.491 nan 8.230 nan 0.000 0.481 306 M N 1.135 120.605 119.600 -0.216 0.000 2.080 306 M HA -0.114 4.364 4.480 -0.004 0.000 0.260 306 M C 2.613 178.804 176.300 -0.182 0.000 1.068 306 M CA 2.174 57.371 55.300 -0.172 0.000 1.109 306 M CB -0.782 31.758 32.600 -0.099 0.000 1.342 306 M HN 0.534 nan 8.290 nan 0.000 0.405 307 A N 0.720 123.444 122.820 -0.159 0.000 1.892 307 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 307 A C 2.424 179.818 177.584 -0.318 0.000 1.188 307 A CA 2.324 54.238 52.037 -0.205 0.000 0.631 307 A CB -1.090 17.839 19.000 -0.118 0.000 0.822 307 A HN 0.525 nan 8.150 nan 0.000 0.447 308 A N -0.380 122.302 122.820 -0.231 0.000 1.877 308 A HA -0.050 4.268 4.320 -0.004 0.000 0.216 308 A C 2.194 179.651 177.584 -0.212 0.000 1.186 308 A CA 1.595 53.517 52.037 -0.192 0.000 0.620 308 A CB -0.641 18.303 19.000 -0.092 0.000 0.822 308 A HN 0.495 nan 8.150 nan 0.000 0.443 309 L N -0.630 120.457 121.223 -0.228 0.000 2.093 309 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 309 L C 1.996 178.762 176.870 -0.174 0.000 1.085 309 L CA 1.257 55.993 54.840 -0.174 0.000 0.755 309 L CB -0.748 41.206 42.059 -0.175 0.000 0.904 309 L HN 0.265 nan 8.230 nan 0.000 0.435 310 D N 0.498 120.755 120.400 -0.238 0.000 2.144 310 D HA -0.151 4.486 4.640 -0.004 0.000 0.199 310 D C 2.209 178.262 176.300 -0.411 0.000 0.984 310 D CA 1.519 55.375 54.000 -0.240 0.000 0.834 310 D CB 0.049 40.722 40.800 -0.212 0.000 0.955 310 D HN 0.330 nan 8.370 nan 0.000 0.465 311 A N 0.852 123.257 122.820 -0.693 0.000 1.897 311 A HA -0.140 4.177 4.320 -0.004 0.000 0.215 311 A C 2.107 179.635 177.584 -0.093 0.000 1.181 311 A CA 1.102 52.769 52.037 -0.617 0.000 0.620 311 A CB -0.327 18.307 19.000 -0.611 0.000 0.821 311 A HN 0.032 nan 8.150 nan 0.000 0.443 312 E N 0.545 120.683 120.200 -0.105 0.000 2.070 312 E HA -0.252 4.095 4.350 -0.004 0.000 0.197 312 E C 1.902 178.505 176.600 0.004 0.000 1.004 312 E CA 1.754 58.136 56.400 -0.030 0.000 0.805 312 E CB -0.168 29.509 29.700 -0.038 0.000 0.744 312 E HN 0.482 nan 8.360 nan 0.000 0.451 313 K N -0.287 120.118 120.400 0.007 0.000 2.009 313 K HA -0.194 4.123 4.320 -0.004 0.000 0.210 313 K C 2.185 178.844 176.600 0.097 0.000 1.049 313 K CA 1.709 58.023 56.287 0.045 0.000 0.929 313 K CB -0.787 31.745 32.500 0.054 0.000 0.714 313 K HN 0.203 nan 8.250 nan 0.000 0.440 314 Y N 0.980 121.317 120.300 0.060 0.000 2.165 314 Y HA -0.218 4.329 4.550 -0.005 0.000 0.286 314 Y C 1.580 177.534 175.900 0.091 0.000 1.155 314 Y CA 1.562 59.743 58.100 0.135 0.000 1.164 314 Y CB -0.224 38.442 38.460 0.342 0.000 0.978 314 Y HN -0.012 nan 8.280 nan 0.000 0.513 315 L N -0.703 120.518 121.223 -0.002 0.000 2.012 315 L HA -0.266 4.071 4.340 -0.004 0.000 0.210 315 L C 2.385 179.174 176.870 -0.136 0.000 1.073 315 L CA 2.001 56.776 54.840 -0.107 0.000 0.748 315 L CB -0.988 41.085 42.059 0.023 0.000 0.891 315 L HN 0.236 nan 8.230 nan 0.000 0.431 316 T N -0.698 113.813 114.554 -0.071 0.000 2.720 316 T HA -0.174 4.173 4.350 -0.004 0.000 0.268 316 T C 1.991 176.642 174.700 -0.081 0.000 1.037 316 T CA 1.668 63.734 62.100 -0.058 0.000 1.144 316 T CB -0.283 68.569 68.868 -0.026 0.000 0.864 316 T HN 0.540 nan 8.240 nan 0.000 0.444 317 S N 0.885 116.524 115.700 -0.102 0.000 2.507 317 S HA 0.031 4.499 4.470 -0.004 0.000 0.235 317 S C 1.817 176.331 174.600 -0.143 0.000 0.988 317 S CA 0.356 58.498 58.200 -0.096 0.000 0.944 317 S CB -0.423 62.743 63.200 -0.056 0.000 0.762 317 S HN 0.158 nan 8.310 nan 0.000 0.526 318 L N 2.190 123.282 121.223 -0.219 0.000 2.068 318 L HA 0.199 4.536 4.340 -0.004 0.000 0.204 318 L C 1.480 178.283 176.870 -0.111 0.000 1.076 318 L CA 1.223 55.941 54.840 -0.204 0.000 0.753 318 L CB -0.849 41.042 42.059 -0.281 0.000 0.910 318 L HN 0.588 nan 8.230 nan 0.000 0.439 319 E N 0.000 120.146 120.200 -0.090 0.000 2.725 319 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 319 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 319 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440