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 2jbs_1_A DATA FIRST_RESID 24 DATA SEQUENCE RLVYTHAQTP DVSGVSMLEK IQQILPQIAK NAESAEQLRR VPDENIKLLK DATA SEQUENCE EIGLHRAFQP KVYGGLEMSL PDFANCIVTL AGACAGTAWA FSLLCTHSHQ DATA SEQUENCE IAMFSKQLQD EIWLKDPDAT ASSSIAPFGK VEEVEGGIIL NGDYGWSSGC DATA SEQUENCE DHAEYAIVGF NRFDADGNKI YSFGVIPRSD YEIVDNWYAQ AIKSSGSKML DATA SEQUENCE KLVNVFIPEY RISKAKDMME GKSAGFGLYP DSKIFYTPYR PYFASGFSAV DATA SEQUENCE SLGIAERMIE AFKEKQRNRV RAYTGANVGL ATPALMRIAE STHQVAAARA DATA SEQUENCE LLEKTWEDHR IHGLNHQYPN KETLAFWRTN QAYAVKMCIE AVDRLMAAAG DATA SEQUENCE ATSFMDNSEL QRLFRDAHMT GAHAYTDYDV CAQILGRELM GMEPDPTMV 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.242 176.300 -0.096 0.000 0.893 24 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 24 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 25 L N 2.054 123.185 121.223 -0.153 0.000 2.475 25 L HA 0.616 4.953 4.340 -0.004 0.000 0.253 25 L C -0.179 176.470 176.870 -0.368 0.000 1.198 25 L CA -1.070 53.603 54.840 -0.278 0.000 0.814 25 L CB 1.209 43.036 42.059 -0.387 0.000 1.134 25 L HN 0.455 nan 8.230 nan 0.000 0.478 26 V N -0.007 119.634 119.914 -0.455 0.000 2.686 26 V HA 0.183 4.300 4.120 -0.004 0.000 0.306 26 V C -0.594 175.226 176.094 -0.457 0.000 1.065 26 V CA -0.487 61.562 62.300 -0.419 0.000 0.894 26 V CB 1.548 33.118 31.823 -0.422 0.000 1.004 26 V HN 0.555 nan 8.190 nan 0.000 0.424 27 Y N 1.663 121.879 120.300 -0.140 0.000 2.503 27 Y HA 0.002 4.550 4.550 -0.003 0.000 0.277 27 Y C 2.446 178.303 175.900 -0.072 0.000 1.102 27 Y CA 0.990 59.041 58.100 -0.081 0.000 1.261 27 Y CB 0.308 38.743 38.460 -0.041 0.000 1.096 27 Y HN 0.752 nan 8.280 nan 0.000 0.546 28 T N -1.982 112.597 114.554 0.042 0.000 3.060 28 T HA 0.162 4.510 4.350 -0.004 0.000 0.249 28 T C 0.169 174.967 174.700 0.163 0.000 1.079 28 T CA 0.297 62.458 62.100 0.103 0.000 1.013 28 T CB -0.334 68.638 68.868 0.174 0.000 0.975 28 T HN 0.424 nan 8.240 nan 0.000 0.518 29 H N -1.290 117.798 119.070 0.030 0.000 2.876 29 H HA 0.603 5.156 4.556 -0.005 0.000 0.284 29 H C -1.134 174.200 175.328 0.010 0.000 1.445 29 H CA -1.043 55.017 56.048 0.019 0.000 1.141 29 H CB 0.959 30.729 29.762 0.013 0.000 1.816 29 H HN 0.139 nan 8.280 nan 0.000 0.511 30 A N 1.262 124.186 122.820 0.172 0.000 2.520 30 A HA 0.134 4.452 4.320 -0.004 0.000 0.245 30 A C 0.510 178.134 177.584 0.068 0.000 1.072 30 A CA 0.084 52.175 52.037 0.090 0.000 0.761 30 A CB -0.094 18.956 19.000 0.082 0.000 1.004 30 A HN 0.606 nan 8.150 nan 0.000 0.499 31 Q N 1.686 121.479 119.800 -0.012 0.000 2.261 31 Q HA 0.368 4.706 4.340 -0.004 0.000 0.252 31 Q C 0.273 176.275 176.000 0.003 0.000 0.915 31 Q CA -0.128 55.660 55.803 -0.025 0.000 0.915 31 Q CB 0.640 29.337 28.738 -0.069 0.000 1.204 31 Q HN 0.802 nan 8.270 nan 0.000 0.421 32 T N 2.698 117.260 114.554 0.014 0.000 2.751 32 T HA 0.279 4.627 4.350 -0.004 0.000 0.290 32 T C -2.257 172.437 174.700 -0.011 0.000 0.919 32 T CA -1.542 60.560 62.100 0.003 0.000 1.136 32 T CB 0.273 69.145 68.868 0.008 0.000 0.875 32 T HN 0.460 nan 8.240 nan 0.000 0.532 33 P HA 0.100 nan 4.420 nan 0.000 0.257 33 P C -0.003 177.286 177.300 -0.019 0.000 1.269 33 P CA -0.121 62.967 63.100 -0.020 0.000 1.122 33 P CB -0.007 31.678 31.700 -0.025 0.000 1.285 34 D N 4.308 124.698 120.400 -0.016 0.000 2.606 34 D HA -0.019 4.619 4.640 -0.004 0.000 0.234 34 D C 0.208 176.498 176.300 -0.016 0.000 1.140 34 D CA 0.154 54.145 54.000 -0.015 0.000 1.182 34 D CB -0.100 40.692 40.800 -0.013 0.000 1.130 34 D HN -0.013 nan 8.370 nan 0.000 0.485 35 V N 1.453 121.357 119.914 -0.018 0.000 3.432 35 V HA 0.042 4.160 4.120 -0.004 0.000 0.304 35 V C 1.244 177.328 176.094 -0.016 0.000 1.107 35 V CA -0.628 61.661 62.300 -0.018 0.000 1.153 35 V CB 0.756 32.566 31.823 -0.021 0.000 1.072 35 V HN 0.546 nan 8.190 nan 0.000 0.485 36 S N 0.999 116.689 115.700 -0.016 0.000 2.592 36 S HA 0.618 5.086 4.470 -0.004 0.000 0.271 36 S C 0.413 175.003 174.600 -0.017 0.000 1.326 36 S CA 0.170 58.361 58.200 -0.015 0.000 1.024 36 S CB 0.658 63.850 63.200 -0.013 0.000 0.921 36 S HN 2.460 nan 8.310 nan 0.000 0.527 37 G N 0.572 109.362 108.800 -0.016 0.000 2.693 37 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.226 37 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.226 37 G C -0.558 174.330 174.900 -0.019 0.000 1.354 37 G CA -0.401 44.689 45.100 -0.017 0.000 0.873 37 G HN 1.884 nan 8.290 nan 0.000 0.562 38 V N 0.715 120.617 119.914 -0.021 0.000 2.333 38 V HA 0.607 4.724 4.120 -0.004 0.000 0.274 38 V C 1.035 177.112 176.094 -0.028 0.000 1.028 38 V CA 0.041 62.328 62.300 -0.023 0.000 0.851 38 V CB 0.478 32.288 31.823 -0.022 0.000 1.000 38 V HN 1.621 nan 8.190 nan 0.000 0.456 39 S N 4.510 120.193 115.700 -0.029 0.000 2.584 39 S HA 0.206 4.674 4.470 -0.004 0.000 0.270 39 S C 1.023 175.599 174.600 -0.040 0.000 1.346 39 S CA -0.318 57.861 58.200 -0.035 0.000 1.018 39 S CB 0.825 64.005 63.200 -0.034 0.000 0.899 39 S HN 0.672 nan 8.310 nan 0.000 0.542 40 M N 1.306 120.878 119.600 -0.047 0.000 2.202 40 M HA 0.004 4.482 4.480 -0.004 0.000 0.262 40 M C 1.529 177.797 176.300 -0.055 0.000 1.063 40 M CA 1.347 56.618 55.300 -0.049 0.000 1.097 40 M CB -1.198 31.369 32.600 -0.055 0.000 1.382 40 M HN 0.804 nan 8.290 nan 0.000 0.413 41 L N -0.143 121.045 121.223 -0.058 0.000 2.109 41 L HA -0.065 4.273 4.340 -0.004 0.000 0.207 41 L C 1.878 178.719 176.870 -0.048 0.000 1.086 41 L CA 1.823 56.627 54.840 -0.061 0.000 0.760 41 L CB -0.713 41.313 42.059 -0.056 0.000 0.910 41 L HN 0.403 nan 8.230 nan 0.000 0.437 42 E N -0.543 119.633 120.200 -0.039 0.000 2.072 42 E HA -0.205 4.143 4.350 -0.004 0.000 0.191 42 E C 2.081 178.659 176.600 -0.037 0.000 0.985 42 E CA 1.178 57.558 56.400 -0.033 0.000 0.801 42 E CB -0.080 29.604 29.700 -0.027 0.000 0.750 42 E HN 0.450 nan 8.360 nan 0.000 0.452 43 K N 0.510 120.887 120.400 -0.038 0.000 2.103 43 K HA -0.163 4.155 4.320 -0.004 0.000 0.207 43 K C 2.098 178.669 176.600 -0.049 0.000 1.048 43 K CA 0.935 57.199 56.287 -0.039 0.000 0.930 43 K CB -0.083 32.395 32.500 -0.035 0.000 0.716 43 K HN 0.135 nan 8.250 nan 0.000 0.444 44 I N 1.553 122.088 120.570 -0.058 0.000 2.179 44 I HA -0.256 3.912 4.170 -0.004 0.000 0.242 44 I C 2.308 178.387 176.117 -0.064 0.000 1.088 44 I CA 1.548 62.805 61.300 -0.071 0.000 1.357 44 I CB -0.940 37.009 38.000 -0.084 0.000 1.051 44 I HN 0.269 nan 8.210 nan 0.000 0.409 45 Q N 0.101 119.868 119.800 -0.055 0.000 2.181 45 Q HA -0.243 4.095 4.340 -0.004 0.000 0.205 45 Q C 2.219 178.191 176.000 -0.046 0.000 0.980 45 Q CA 1.475 57.248 55.803 -0.050 0.000 0.862 45 Q CB -0.038 28.673 28.738 -0.045 0.000 0.905 45 Q HN 0.556 nan 8.270 nan 0.000 0.429 46 Q N -0.107 119.668 119.800 -0.042 0.000 2.172 46 Q HA -0.100 4.238 4.340 -0.004 0.000 0.200 46 Q C 1.882 177.858 176.000 -0.041 0.000 0.964 46 Q CA 1.111 56.891 55.803 -0.037 0.000 0.855 46 Q CB 0.017 28.736 28.738 -0.033 0.000 0.918 46 Q HN 0.581 nan 8.270 nan 0.000 0.444 47 I N -2.995 117.545 120.570 -0.049 0.000 3.793 47 I HA 0.017 4.184 4.170 -0.004 0.000 0.315 47 I C 1.545 177.628 176.117 -0.056 0.000 1.275 47 I CA 0.000 61.268 61.300 -0.054 0.000 1.214 47 I CB 0.103 38.062 38.000 -0.068 0.000 1.018 47 I HN 0.016 nan 8.210 nan 0.000 0.439 48 L N 2.156 123.347 121.223 -0.053 0.000 2.046 48 L HA 0.049 4.387 4.340 -0.004 0.000 0.208 48 L C -0.328 176.518 176.870 -0.039 0.000 1.077 48 L CA 2.210 57.020 54.840 -0.050 0.000 0.747 48 L CB -1.460 40.570 42.059 -0.049 0.000 0.896 48 L HN 0.182 nan 8.230 nan 0.000 0.432 49 P HA -0.211 nan 4.420 nan 0.000 0.215 49 P C 1.557 178.842 177.300 -0.026 0.000 1.157 49 P CA 1.401 64.484 63.100 -0.028 0.000 0.874 49 P CB 0.043 31.728 31.700 -0.026 0.000 0.790 50 Q N -1.069 118.713 119.800 -0.030 0.000 2.061 50 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 50 Q C 2.128 178.110 176.000 -0.029 0.000 0.984 50 Q CA 1.345 57.130 55.803 -0.029 0.000 0.846 50 Q CB -0.612 28.105 28.738 -0.035 0.000 0.902 50 Q HN 0.164 nan 8.270 nan 0.000 0.421 51 I N 0.576 121.123 120.570 -0.038 0.000 2.151 51 I HA -0.306 3.861 4.170 -0.004 0.000 0.243 51 I C 2.312 178.419 176.117 -0.017 0.000 1.080 51 I CA 1.625 62.903 61.300 -0.036 0.000 1.339 51 I CB -1.575 36.395 38.000 -0.050 0.000 1.039 51 I HN 0.207 nan 8.210 nan 0.000 0.409 52 A N 0.596 123.406 122.820 -0.016 0.000 1.940 52 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 52 A C 2.173 179.756 177.584 -0.002 0.000 1.176 52 A CA 1.576 53.609 52.037 -0.007 0.000 0.631 52 A CB -0.361 18.633 19.000 -0.011 0.000 0.814 52 A HN 0.242 nan 8.150 nan 0.000 0.446 53 K N 0.225 120.622 120.400 -0.006 0.000 2.296 53 K HA 0.035 4.352 4.320 -0.004 0.000 0.200 53 K C 1.078 177.680 176.600 0.003 0.000 1.048 53 K CA 0.697 56.983 56.287 -0.002 0.000 0.966 53 K CB -0.399 32.098 32.500 -0.006 0.000 0.754 53 K HN 0.460 nan 8.250 nan 0.000 0.466 54 N N 0.803 119.505 118.700 0.003 0.000 2.422 54 N HA 0.035 4.773 4.740 -0.004 0.000 0.181 54 N C 1.468 176.990 175.510 0.021 0.000 1.080 54 N CA 0.645 53.701 53.050 0.010 0.000 0.893 54 N CB 0.139 38.630 38.487 0.005 0.000 0.973 54 N HN 0.082 nan 8.380 nan 0.000 0.456 55 A N 1.339 124.171 122.820 0.020 0.000 1.915 55 A HA -0.262 4.056 4.320 -0.004 0.000 0.220 55 A C 2.187 179.792 177.584 0.036 0.000 1.198 55 A CA 1.949 54.004 52.037 0.031 0.000 0.647 55 A CB -0.614 18.402 19.000 0.027 0.000 0.825 55 A HN 0.363 nan 8.150 nan 0.000 0.456 56 E N -0.106 120.111 120.200 0.028 0.000 2.072 56 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 56 E C 2.160 178.780 176.600 0.033 0.000 0.985 56 E CA 1.465 57.883 56.400 0.029 0.000 0.801 56 E CB -0.060 29.653 29.700 0.022 0.000 0.750 56 E HN 0.754 nan 8.360 nan 0.000 0.452 57 S N -0.145 115.574 115.700 0.032 0.000 2.489 57 S HA 0.101 4.569 4.470 -0.004 0.000 0.228 57 S C 1.998 176.626 174.600 0.047 0.000 0.995 57 S CA 0.432 58.654 58.200 0.036 0.000 0.934 57 S CB 0.338 63.556 63.200 0.030 0.000 0.771 57 S HN 0.338 nan 8.310 nan 0.000 0.522 58 A N 2.160 125.011 122.820 0.052 0.000 1.897 58 A HA -0.041 4.277 4.320 -0.004 0.000 0.215 58 A C 2.145 179.777 177.584 0.080 0.000 1.181 58 A CA 1.463 53.542 52.037 0.070 0.000 0.620 58 A CB -0.725 18.317 19.000 0.071 0.000 0.821 58 A HN 0.582 nan 8.150 nan 0.000 0.443 59 E N -0.197 120.043 120.200 0.068 0.000 2.077 59 E HA -0.261 4.087 4.350 -0.004 0.000 0.193 59 E C 2.020 178.654 176.600 0.056 0.000 0.989 59 E CA 1.650 58.089 56.400 0.065 0.000 0.800 59 E CB -0.190 29.541 29.700 0.051 0.000 0.746 59 E HN 0.699 nan 8.360 nan 0.000 0.452 60 Q N -0.505 119.325 119.800 0.050 0.000 2.369 60 Q HA -0.029 4.309 4.340 -0.004 0.000 0.206 60 Q C 1.751 177.783 176.000 0.054 0.000 0.963 60 Q CA 0.453 56.284 55.803 0.047 0.000 0.894 60 Q CB 0.160 28.923 28.738 0.042 0.000 0.965 60 Q HN 0.268 nan 8.270 nan 0.000 0.475 61 L N 0.015 121.276 121.223 0.064 0.000 2.375 61 L HA 0.080 4.418 4.340 -0.004 0.000 0.215 61 L C 0.249 177.167 176.870 0.081 0.000 1.108 61 L CA 0.924 55.806 54.840 0.070 0.000 0.830 61 L CB 0.232 42.338 42.059 0.078 0.000 0.959 61 L HN 0.092 nan 8.230 nan 0.000 0.457 62 R N -0.230 120.332 120.500 0.102 0.000 3.875 62 R HA -0.219 4.118 4.340 -0.004 0.000 0.321 62 R C -0.222 176.221 176.300 0.238 0.000 1.196 62 R CA 0.994 57.198 56.100 0.172 0.000 0.868 62 R CB -2.000 28.336 30.300 0.059 0.000 1.333 62 R HN 0.607 nan 8.270 nan 0.000 0.522 63 R N -2.997 117.606 120.500 0.173 0.000 2.764 63 R HA 0.471 4.808 4.340 -0.004 0.000 0.276 63 R C -1.071 175.345 176.300 0.194 0.000 1.021 63 R CA -1.113 55.079 56.100 0.154 0.000 0.870 63 R CB 0.896 31.250 30.300 0.091 0.000 1.293 63 R HN -0.085 nan 8.270 nan 0.000 0.469 64 V N 2.249 122.331 119.914 0.280 0.000 2.508 64 V HA 0.286 4.404 4.120 -0.004 0.000 0.281 64 V C -1.983 174.243 176.094 0.220 0.000 1.041 64 V CA -1.485 60.957 62.300 0.235 0.000 1.016 64 V CB 0.842 32.788 31.823 0.206 0.000 0.984 64 V HN 0.642 nan 8.190 nan 0.000 0.478 65 P HA 0.153 nan 4.420 nan 0.000 0.271 65 P C 0.179 177.496 177.300 0.028 0.000 1.218 65 P CA -0.218 62.931 63.100 0.081 0.000 0.780 65 P CB 0.647 32.374 31.700 0.045 0.000 0.901 66 D N 0.877 121.310 120.400 0.055 0.000 2.190 66 D HA -0.200 4.438 4.640 -0.004 0.000 0.200 66 D C 1.636 177.910 176.300 -0.043 0.000 0.992 66 D CA 1.367 55.374 54.000 0.011 0.000 0.854 66 D CB -0.250 40.585 40.800 0.057 0.000 0.936 66 D HN 0.591 nan 8.370 nan 0.000 0.462 67 E N 0.110 120.294 120.200 -0.027 0.000 2.038 67 E HA -0.217 4.131 4.350 -0.004 0.000 0.195 67 E C 1.644 178.198 176.600 -0.077 0.000 1.000 67 E CA 1.170 57.546 56.400 -0.041 0.000 0.803 67 E CB 0.094 29.779 29.700 -0.025 0.000 0.750 67 E HN 0.150 nan 8.360 nan 0.000 0.448 68 N N 0.567 119.215 118.700 -0.087 0.000 2.104 68 N HA -0.168 4.569 4.740 -0.004 0.000 0.190 68 N C 1.730 177.113 175.510 -0.212 0.000 1.024 68 N CA 0.953 53.923 53.050 -0.133 0.000 0.853 68 N CB -0.254 38.171 38.487 -0.102 0.000 1.008 68 N HN 0.224 nan 8.380 nan 0.000 0.424 69 I N 1.520 121.961 120.570 -0.214 0.000 2.179 69 I HA -0.211 3.957 4.170 -0.004 0.000 0.242 69 I C 2.281 178.303 176.117 -0.158 0.000 1.088 69 I CA 1.130 62.300 61.300 -0.216 0.000 1.357 69 I CB -0.999 36.802 38.000 -0.331 0.000 1.051 69 I HN 0.282 nan 8.210 nan 0.000 0.409 70 K N 1.191 121.517 120.400 -0.122 0.000 2.057 70 K HA -0.172 4.145 4.320 -0.004 0.000 0.207 70 K C 2.222 178.773 176.600 -0.082 0.000 1.049 70 K CA 1.312 57.551 56.287 -0.080 0.000 0.931 70 K CB -0.127 32.343 32.500 -0.051 0.000 0.714 70 K HN 0.265 nan 8.250 nan 0.000 0.440 71 L N 0.958 122.118 121.223 -0.105 0.000 2.027 71 L HA -0.173 4.164 4.340 -0.004 0.000 0.206 71 L C 2.577 179.372 176.870 -0.126 0.000 1.074 71 L CA 0.982 55.762 54.840 -0.100 0.000 0.745 71 L CB -0.363 41.633 42.059 -0.106 0.000 0.898 71 L HN 0.214 nan 8.230 nan 0.000 0.433 72 L N -0.484 120.599 121.223 -0.233 0.000 2.056 72 L HA -0.215 4.122 4.340 -0.004 0.000 0.207 72 L C 2.655 179.486 176.870 -0.066 0.000 1.078 72 L CA 1.333 55.978 54.840 -0.325 0.000 0.749 72 L CB -0.443 41.046 42.059 -0.951 0.000 0.901 72 L HN 0.212 nan 8.230 nan 0.000 0.433 73 K N -0.126 120.264 120.400 -0.016 0.000 2.097 73 K HA -0.232 4.086 4.320 -0.004 0.000 0.206 73 K C 2.015 178.712 176.600 0.160 0.000 1.049 73 K CA 1.312 57.643 56.287 0.073 0.000 0.933 73 K CB -0.072 32.291 32.500 -0.229 0.000 0.717 73 K HN 0.302 nan 8.250 nan 0.000 0.442 74 E N 1.352 121.583 120.200 0.052 0.000 2.085 74 E HA -0.198 4.150 4.350 -0.004 0.000 0.194 74 E C 1.854 178.488 176.600 0.056 0.000 0.994 74 E CA 1.318 57.747 56.400 0.048 0.000 0.801 74 E CB -0.102 29.602 29.700 0.005 0.000 0.743 74 E HN 0.447 nan 8.360 nan 0.000 0.453 75 I N -3.596 116.999 120.570 0.042 0.000 3.444 75 I HA 0.246 4.414 4.170 -0.004 0.000 0.287 75 I C 1.339 177.488 176.117 0.053 0.000 1.302 75 I CA 0.800 62.117 61.300 0.028 0.000 1.368 75 I CB 0.028 38.025 38.000 -0.006 0.000 1.048 75 I HN 0.225 nan 8.210 nan 0.000 0.487 76 G N 1.927 110.807 108.800 0.133 0.000 2.157 76 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.248 76 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.248 76 G C 0.624 175.555 174.900 0.052 0.000 0.979 76 G CA 0.396 45.546 45.100 0.084 0.000 0.650 76 G HN 0.446 nan 8.290 nan 0.000 0.529 77 L N 1.579 122.931 121.223 0.216 0.000 2.127 77 L HA -0.044 4.294 4.340 -0.004 0.000 0.211 77 L C 2.696 179.735 176.870 0.281 0.000 1.089 77 L CA 2.948 57.937 54.840 0.248 0.000 0.757 77 L CB -0.495 41.757 42.059 0.322 0.000 0.899 77 L HN 0.650 nan 8.230 nan 0.000 0.434 78 H N -0.505 118.725 119.070 0.268 0.000 2.561 78 H HA -0.042 4.512 4.556 -0.004 0.000 0.278 78 H C 1.118 176.423 175.328 -0.038 0.000 1.014 78 H CA 0.907 56.978 56.048 0.039 0.000 1.211 78 H CB -0.584 29.216 29.762 0.063 0.000 1.365 78 H HN 0.469 nan 8.280 nan 0.000 0.594 79 R N 0.536 120.754 120.500 -0.470 0.000 2.466 79 R HA 0.412 4.750 4.340 -0.004 0.000 0.279 79 R C 1.880 177.997 176.300 -0.305 0.000 0.976 79 R CA 0.337 56.184 56.100 -0.422 0.000 1.081 79 R CB 0.402 30.406 30.300 -0.492 0.000 1.215 79 R HN 0.240 nan 8.270 nan 0.000 0.546 80 A N 1.122 123.749 122.820 -0.323 0.000 1.892 80 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 80 A C 1.143 178.354 177.584 -0.621 0.000 1.188 80 A CA 1.414 53.141 52.037 -0.518 0.000 0.631 80 A CB -0.244 18.316 19.000 -0.733 0.000 0.822 80 A HN 0.268 nan 8.150 nan 0.000 0.447 81 F N -0.670 119.159 119.950 -0.203 0.000 2.661 81 F HA 0.277 4.803 4.527 -0.003 0.000 0.306 81 F C 0.899 176.716 175.800 0.029 0.000 1.094 81 F CA -0.603 57.342 58.000 -0.090 0.000 1.254 81 F CB -0.205 38.772 39.000 -0.037 0.000 1.040 81 F HN 0.277 nan 8.300 nan 0.000 0.562 82 Q N 2.785 122.579 119.800 -0.010 0.000 2.337 82 Q HA 0.126 4.464 4.340 -0.004 0.000 0.270 82 Q C -2.362 173.577 176.000 -0.102 0.000 1.002 82 Q CA -1.788 53.867 55.803 -0.246 0.000 0.888 82 Q CB 0.878 29.277 28.738 -0.564 0.000 1.222 82 Q HN -0.021 nan 8.270 nan 0.000 0.400 83 P HA -0.057 nan 4.420 nan 0.000 0.268 83 P C -0.314 176.888 177.300 -0.163 0.000 1.208 83 P CA 0.192 63.195 63.100 -0.160 0.000 0.777 83 P CB 0.604 31.930 31.700 -0.623 0.000 0.875 84 K N 1.435 121.746 120.400 -0.149 0.000 2.057 84 K HA -0.112 4.206 4.320 -0.004 0.000 0.207 84 K C 1.703 178.219 176.600 -0.141 0.000 1.049 84 K CA 1.681 57.898 56.287 -0.117 0.000 0.931 84 K CB -0.797 31.660 32.500 -0.072 0.000 0.714 84 K HN 0.383 nan 8.250 nan 0.000 0.440 85 V N -0.774 119.019 119.914 -0.200 0.000 2.546 85 V HA -0.246 3.871 4.120 -0.004 0.000 0.254 85 V C 1.307 177.164 176.094 -0.395 0.000 1.076 85 V CA 1.511 63.642 62.300 -0.281 0.000 1.087 85 V CB -0.837 30.809 31.823 -0.294 0.000 0.674 85 V HN 0.219 nan 8.190 nan 0.000 0.470 86 Y N 1.622 121.861 120.300 -0.101 0.000 2.457 86 Y HA 0.617 5.164 4.550 -0.004 0.000 0.263 86 Y C 1.902 177.701 175.900 -0.168 0.000 1.164 86 Y CA 0.150 58.180 58.100 -0.118 0.000 1.274 86 Y CB 0.299 38.642 38.460 -0.194 0.000 1.097 86 Y HN 0.450 nan 8.280 nan 0.000 0.523 87 G N -0.365 108.399 108.800 -0.060 0.000 2.141 87 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.164 87 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.164 87 G C 0.483 175.299 174.900 -0.140 0.000 1.009 87 G CA -0.340 44.710 45.100 -0.083 0.000 0.677 87 G HN 0.672 nan 8.290 nan 0.000 0.508 88 G N -1.062 107.637 108.800 -0.169 0.000 2.528 88 G HA2 0.628 4.585 3.960 -0.004 0.000 0.289 88 G HA3 0.628 4.585 3.960 -0.004 0.000 0.289 88 G C 1.051 175.862 174.900 -0.148 0.000 1.192 88 G CA -0.444 44.537 45.100 -0.198 0.000 0.921 88 G HN 0.404 nan 8.290 nan 0.000 0.512 89 L N -0.990 120.136 121.223 -0.161 0.000 2.253 89 L HA 0.240 4.578 4.340 -0.004 0.000 0.205 89 L C 0.942 177.740 176.870 -0.121 0.000 1.078 89 L CA 0.320 55.078 54.840 -0.136 0.000 0.805 89 L CB -0.262 41.704 42.059 -0.154 0.000 0.963 89 L HN 0.625 nan 8.230 nan 0.000 0.459 90 E N 0.988 121.110 120.200 -0.130 0.000 2.257 90 E HA -0.205 4.142 4.350 -0.004 0.000 0.217 90 E C -0.154 176.392 176.600 -0.090 0.000 1.248 90 E CA 0.002 56.340 56.400 -0.103 0.000 0.691 90 E CB -1.089 28.535 29.700 -0.126 0.000 1.185 90 E HN 0.392 nan 8.360 nan 0.000 0.377 91 M N 0.766 120.263 119.600 -0.171 0.000 2.245 91 M HA 0.043 4.521 4.480 -0.004 0.000 0.330 91 M C 1.130 177.439 176.300 0.015 0.000 1.098 91 M CA 0.384 55.599 55.300 -0.142 0.000 1.172 91 M CB 0.587 33.032 32.600 -0.259 0.000 1.467 91 M HN 0.267 nan 8.290 nan 0.000 0.454 92 S N 1.670 117.380 115.700 0.015 0.000 2.579 92 S HA 0.094 4.561 4.470 -0.004 0.000 0.275 92 S C 0.756 175.387 174.600 0.052 0.000 1.345 92 S CA -0.852 57.384 58.200 0.061 0.000 1.031 92 S CB 0.795 64.002 63.200 0.013 0.000 0.892 92 S HN 0.710 nan 8.310 nan 0.000 0.529 93 L N 2.599 123.816 121.223 -0.009 0.000 1.989 93 L HA 0.098 4.436 4.340 -0.004 0.000 0.211 93 L C -0.986 175.650 176.870 -0.390 0.000 1.071 93 L CA 1.812 56.507 54.840 -0.241 0.000 0.749 93 L CB -1.897 39.768 42.059 -0.656 0.000 0.890 93 L HN 0.562 nan 8.230 nan 0.000 0.431 94 P HA -0.156 nan 4.420 nan 0.000 0.214 94 P C 1.019 178.118 177.300 -0.336 0.000 1.163 94 P CA 1.802 64.706 63.100 -0.327 0.000 0.889 94 P CB -0.108 31.580 31.700 -0.020 0.000 0.790 95 D N -1.813 118.482 120.400 -0.176 0.000 2.149 95 D HA -0.166 4.471 4.640 -0.004 0.000 0.198 95 D C 1.693 177.882 176.300 -0.184 0.000 0.990 95 D CA 0.963 54.876 54.000 -0.144 0.000 0.839 95 D CB -0.917 39.831 40.800 -0.087 0.000 0.948 95 D HN 0.168 nan 8.370 nan 0.000 0.460 96 F N 1.504 121.247 119.950 -0.346 0.000 2.074 96 F HA 0.009 4.534 4.527 -0.004 0.000 0.293 96 F C 2.250 177.805 175.800 -0.409 0.000 1.116 96 F CA 1.413 59.190 58.000 -0.373 0.000 1.212 96 F CB -0.587 38.149 39.000 -0.440 0.000 0.998 96 F HN -0.052 nan 8.300 nan 0.000 0.471 97 A N 0.964 123.386 122.820 -0.664 0.000 1.929 97 A HA -0.345 3.973 4.320 -0.004 0.000 0.221 97 A C 2.115 179.254 177.584 -0.742 0.000 1.211 97 A CA 2.366 53.826 52.037 -0.961 0.000 0.657 97 A CB -1.349 16.521 19.000 -1.883 0.000 0.827 97 A HN 0.600 nan 8.150 nan 0.000 0.462 98 N N -0.724 117.620 118.700 -0.593 0.000 2.364 98 N HA -0.113 4.625 4.740 -0.004 0.000 0.183 98 N C 1.620 176.982 175.510 -0.247 0.000 1.022 98 N CA 1.333 54.215 53.050 -0.281 0.000 0.883 98 N CB -0.622 37.775 38.487 -0.151 0.000 0.965 98 N HN 0.596 nan 8.380 nan 0.000 0.438 99 C N 0.361 119.448 119.300 -0.355 0.000 2.466 99 C HA 0.079 4.537 4.460 -0.004 0.000 0.278 99 C C 2.576 177.375 174.990 -0.319 0.000 1.288 99 C CA -0.134 58.702 59.018 -0.303 0.000 1.722 99 C CB -0.682 26.862 27.740 -0.327 0.000 2.017 99 C HN 0.349 nan 8.230 nan 0.000 0.488 100 I N 0.738 121.013 120.570 -0.492 0.000 2.315 100 I HA -0.108 4.059 4.170 -0.004 0.000 0.248 100 I C 2.509 178.518 176.117 -0.181 0.000 1.117 100 I CA 1.457 62.538 61.300 -0.364 0.000 1.404 100 I CB -1.527 36.166 38.000 -0.511 0.000 1.071 100 I HN 0.130 nan 8.210 nan 0.000 0.419 101 V N 0.788 120.606 119.914 -0.159 0.000 2.295 101 V HA -0.293 3.825 4.120 -0.004 0.000 0.246 101 V C 2.569 178.645 176.094 -0.030 0.000 1.049 101 V CA 2.382 64.659 62.300 -0.038 0.000 1.024 101 V CB -1.016 30.825 31.823 0.030 0.000 0.648 101 V HN 0.415 nan 8.190 nan 0.000 0.447 102 T N 0.335 114.854 114.554 -0.058 0.000 2.708 102 T HA -0.185 4.163 4.350 -0.004 0.000 0.266 102 T C 1.890 176.561 174.700 -0.047 0.000 1.037 102 T CA 1.726 63.798 62.100 -0.046 0.000 1.146 102 T CB -0.383 68.450 68.868 -0.058 0.000 0.865 102 T HN 0.250 nan 8.240 nan 0.000 0.435 103 L N 1.630 122.812 121.223 -0.069 0.000 2.042 103 L HA 0.025 4.363 4.340 -0.004 0.000 0.210 103 L C 2.581 179.443 176.870 -0.012 0.000 1.076 103 L CA 1.873 56.680 54.840 -0.055 0.000 0.749 103 L CB -1.185 40.829 42.059 -0.075 0.000 0.893 103 L HN 0.249 nan 8.230 nan 0.000 0.432 104 A N -0.831 121.993 122.820 0.006 0.000 2.019 104 A HA -0.039 4.279 4.320 -0.004 0.000 0.219 104 A C 2.312 179.924 177.584 0.047 0.000 1.164 104 A CA 1.265 53.334 52.037 0.053 0.000 0.644 104 A CB -1.386 17.657 19.000 0.073 0.000 0.805 104 A HN 0.525 nan 8.150 nan 0.000 0.449 105 G N -0.894 107.921 108.800 0.024 0.000 2.448 105 G HA2 0.061 4.019 3.960 -0.004 0.000 0.219 105 G HA3 0.061 4.019 3.960 -0.004 0.000 0.219 105 G C 1.461 176.370 174.900 0.016 0.000 1.127 105 G CA 1.303 46.415 45.100 0.020 0.000 0.766 105 G HN 0.758 nan 8.290 nan 0.000 0.552 106 A N -1.581 121.244 122.820 0.009 0.000 1.942 106 A HA 0.413 4.730 4.320 -0.004 0.000 0.209 106 A C 0.944 178.540 177.584 0.021 0.000 1.214 106 A CA 1.024 53.065 52.037 0.006 0.000 0.686 106 A CB 0.148 19.141 19.000 -0.012 0.000 0.871 106 A HN 0.560 nan 8.150 nan 0.000 0.460 107 C N -0.864 118.455 119.300 0.033 0.000 2.892 107 C HA 0.622 5.080 4.460 -0.004 0.000 0.360 107 C C 1.571 176.614 174.990 0.088 0.000 1.054 107 C CA -0.655 58.396 59.018 0.055 0.000 1.326 107 C CB 0.016 27.784 27.740 0.047 0.000 1.806 107 C HN 0.699 nan 8.230 nan 0.000 0.490 108 A N 3.877 126.760 122.820 0.104 0.000 1.873 108 A HA 0.027 4.345 4.320 -0.004 0.000 0.218 108 A C 2.220 179.929 177.584 0.208 0.000 1.193 108 A CA 2.541 54.669 52.037 0.152 0.000 0.629 108 A CB -1.160 17.921 19.000 0.134 0.000 0.826 108 A HN 1.519 nan 8.150 nan 0.000 0.447 109 G N -1.317 107.581 108.800 0.164 0.000 2.440 109 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.218 109 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.218 109 G C 1.582 176.623 174.900 0.235 0.000 1.154 109 G CA 1.783 46.990 45.100 0.180 0.000 0.767 109 G HN 0.459 nan 8.290 nan 0.000 0.552 110 T N 1.750 116.415 114.554 0.184 0.000 2.643 110 T HA 0.001 4.348 4.350 -0.004 0.000 0.264 110 T C 2.856 177.693 174.700 0.227 0.000 1.045 110 T CA 1.749 63.954 62.100 0.175 0.000 1.155 110 T CB -0.593 68.321 68.868 0.077 0.000 0.863 110 T HN 0.386 nan 8.240 nan 0.000 0.420 111 A N 1.682 124.612 122.820 0.184 0.000 1.892 111 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 111 A C 2.146 179.880 177.584 0.249 0.000 1.188 111 A CA 1.810 53.949 52.037 0.171 0.000 0.631 111 A CB -1.173 17.895 19.000 0.112 0.000 0.822 111 A HN 0.740 nan 8.150 nan 0.000 0.447 112 W N 0.615 121.983 121.300 0.114 0.000 2.353 112 W HA -0.162 4.496 4.660 -0.004 0.000 0.319 112 W C 2.438 179.046 176.519 0.148 0.000 1.207 112 W CA 2.346 59.770 57.345 0.131 0.000 1.291 112 W CB -0.800 28.760 29.460 0.168 0.000 1.159 112 W HN 0.424 nan 8.180 nan 0.000 0.478 113 A N 0.153 123.323 122.820 0.583 0.000 1.883 113 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 113 A C 2.016 179.783 177.584 0.306 0.000 1.186 113 A CA 1.857 54.161 52.037 0.446 0.000 0.624 113 A CB -1.680 17.543 19.000 0.372 0.000 0.822 113 A HN 0.355 nan 8.150 nan 0.000 0.444 114 F N 0.820 120.871 119.950 0.168 0.000 2.186 114 F HA -0.118 4.407 4.527 -0.003 0.000 0.299 114 F C 2.845 178.717 175.800 0.120 0.000 1.090 114 F CA 1.558 59.635 58.000 0.127 0.000 1.307 114 F CB -0.235 38.818 39.000 0.088 0.000 1.019 114 F HN 0.291 nan 8.300 nan 0.000 0.489 115 S N 0.346 116.153 115.700 0.179 0.000 2.359 115 S HA -0.228 4.239 4.470 -0.004 0.000 0.224 115 S C 2.194 176.765 174.600 -0.049 0.000 1.035 115 S CA 1.746 60.015 58.200 0.114 0.000 1.018 115 S CB -0.691 62.466 63.200 -0.072 0.000 0.876 115 S HN 0.455 nan 8.310 nan 0.000 0.448 116 L N 0.810 121.936 121.223 -0.161 0.000 1.994 116 L HA -0.083 4.254 4.340 -0.004 0.000 0.208 116 L C 2.641 179.306 176.870 -0.342 0.000 1.071 116 L CA 1.486 56.135 54.840 -0.318 0.000 0.745 116 L CB -0.607 41.386 42.059 -0.109 0.000 0.892 116 L HN 0.376 nan 8.230 nan 0.000 0.431 117 L N -1.150 120.013 121.223 -0.101 0.000 2.081 117 L HA -0.320 4.017 4.340 -0.004 0.000 0.212 117 L C 2.700 179.517 176.870 -0.090 0.000 1.080 117 L CA 1.283 56.105 54.840 -0.030 0.000 0.754 117 L CB -0.769 41.191 42.059 -0.166 0.000 0.893 117 L HN 0.464 nan 8.230 nan 0.000 0.433 118 C N -0.523 118.655 119.300 -0.204 0.000 2.489 118 C HA -0.133 4.324 4.460 -0.004 0.000 0.279 118 C C 3.041 178.023 174.990 -0.012 0.000 1.266 118 C CA 1.481 60.423 59.018 -0.127 0.000 1.707 118 C CB -0.942 26.737 27.740 -0.102 0.000 2.059 118 C HN 0.657 nan 8.230 nan 0.000 0.481 119 T N -2.269 112.247 114.554 -0.064 0.000 3.035 119 T HA -0.119 4.229 4.350 -0.004 0.000 0.268 119 T C 1.213 175.975 174.700 0.103 0.000 1.109 119 T CA 1.322 63.426 62.100 0.006 0.000 1.119 119 T CB -0.836 67.957 68.868 -0.125 0.000 0.900 119 T HN 0.708 nan 8.240 nan 0.000 0.503 120 H N 0.905 120.062 119.070 0.144 0.000 2.423 120 H HA 0.052 4.606 4.556 -0.004 0.000 0.297 120 H C 2.611 178.014 175.328 0.125 0.000 1.075 120 H CA 1.039 57.149 56.048 0.104 0.000 1.342 120 H CB 0.029 29.826 29.762 0.059 0.000 1.395 120 H HN 0.355 nan 8.280 nan 0.000 0.530 121 S N -0.431 115.462 115.700 0.323 0.000 2.382 121 S HA -0.226 4.242 4.470 -0.004 0.000 0.228 121 S C 1.969 176.790 174.600 0.369 0.000 1.027 121 S CA 0.963 59.405 58.200 0.404 0.000 0.991 121 S CB -0.297 63.127 63.200 0.373 0.000 0.823 121 S HN 0.593 nan 8.310 nan 0.000 0.469 122 H N 0.933 120.143 119.070 0.234 0.000 2.422 122 H HA -0.051 4.503 4.556 -0.004 0.000 0.298 122 H C 2.209 177.625 175.328 0.147 0.000 1.098 122 H CA 1.673 57.833 56.048 0.187 0.000 1.315 122 H CB -0.021 29.628 29.762 -0.188 0.000 1.382 122 H HN 0.472 nan 8.280 nan 0.000 0.523 123 Q N 0.196 120.092 119.800 0.160 0.000 2.061 123 Q HA -0.031 4.306 4.340 -0.004 0.000 0.195 123 Q C 2.715 178.776 176.000 0.100 0.000 0.967 123 Q CA 0.735 56.581 55.803 0.071 0.000 0.829 123 Q CB 0.241 28.990 28.738 0.018 0.000 0.900 123 Q HN 0.454 nan 8.270 nan 0.000 0.450 124 I N 1.150 121.745 120.570 0.042 0.000 2.181 124 I HA -0.333 3.835 4.170 -0.004 0.000 0.247 124 I C 2.183 178.347 176.117 0.080 0.000 1.081 124 I CA 1.262 62.514 61.300 -0.081 0.000 1.340 124 I CB -0.578 37.260 38.000 -0.270 0.000 1.036 124 I HN 0.251 nan 8.210 nan 0.000 0.417 125 A N -0.018 122.850 122.820 0.080 0.000 2.259 125 A HA -0.098 4.220 4.320 -0.004 0.000 0.212 125 A C 2.074 179.594 177.584 -0.107 0.000 1.178 125 A CA 1.211 53.210 52.037 -0.063 0.000 0.734 125 A CB -0.498 18.167 19.000 -0.559 0.000 0.774 125 A HN 0.492 nan 8.150 nan 0.000 0.481 126 M N -2.050 117.536 119.600 -0.023 0.000 2.333 126 M HA 0.296 4.774 4.480 -0.004 0.000 0.257 126 M C -0.368 175.875 176.300 -0.095 0.000 1.078 126 M CA -0.194 55.060 55.300 -0.077 0.000 1.005 126 M CB 0.336 32.869 32.600 -0.112 0.000 1.444 126 M HN 0.285 nan 8.290 nan 0.000 0.496 127 F N 0.850 120.720 119.950 -0.134 0.000 2.284 127 F HA 0.210 4.735 4.527 -0.004 0.000 0.297 127 F C 1.514 177.266 175.800 -0.080 0.000 1.215 127 F CA -0.626 57.303 58.000 -0.119 0.000 1.120 127 F CB 0.417 39.322 39.000 -0.158 0.000 1.426 127 F HN -0.023 nan 8.300 nan 0.000 0.514 128 S N 0.514 116.308 115.700 0.157 0.000 2.566 128 S HA 0.002 4.470 4.470 -0.004 0.000 0.280 128 S C 1.133 175.776 174.600 0.072 0.000 1.343 128 S CA -0.370 57.879 58.200 0.082 0.000 1.036 128 S CB 0.578 63.847 63.200 0.116 0.000 0.866 128 S HN 0.761 nan 8.310 nan 0.000 0.526 129 K N 1.149 121.567 120.400 0.030 0.000 2.152 129 K HA -0.203 4.114 4.320 -0.004 0.000 0.206 129 K C 1.981 178.620 176.600 0.065 0.000 1.048 129 K CA 1.705 58.027 56.287 0.058 0.000 0.933 129 K CB -0.264 32.246 32.500 0.016 0.000 0.721 129 K HN 0.680 nan 8.250 nan 0.000 0.447 130 Q N 0.604 120.414 119.800 0.017 0.000 2.124 130 Q HA -0.128 4.209 4.340 -0.004 0.000 0.202 130 Q C 1.908 177.909 176.000 0.002 0.000 0.977 130 Q CA 1.251 57.033 55.803 -0.036 0.000 0.850 130 Q CB -0.212 28.415 28.738 -0.185 0.000 0.901 130 Q HN 0.301 nan 8.270 nan 0.000 0.429 131 L N 0.350 121.613 121.223 0.067 0.000 2.027 131 L HA -0.189 4.149 4.340 -0.004 0.000 0.206 131 L C 1.916 178.646 176.870 -0.233 0.000 1.074 131 L CA 1.759 56.595 54.840 -0.007 0.000 0.745 131 L CB -0.440 41.608 42.059 -0.019 0.000 0.898 131 L HN 0.220 nan 8.230 nan 0.000 0.433 132 Q N -0.714 118.971 119.800 -0.193 0.000 2.096 132 Q HA -0.237 4.101 4.340 -0.004 0.000 0.204 132 Q C 1.824 177.650 176.000 -0.291 0.000 0.982 132 Q CA 1.706 57.310 55.803 -0.331 0.000 0.850 132 Q CB -0.391 28.356 28.738 0.015 0.000 0.901 132 Q HN 0.520 nan 8.270 nan 0.000 0.422 133 D N 0.716 121.107 120.400 -0.014 0.000 2.123 133 D HA -0.174 4.463 4.640 -0.004 0.000 0.196 133 D C 1.710 178.003 176.300 -0.012 0.000 0.992 133 D CA 1.126 55.182 54.000 0.094 0.000 0.833 133 D CB -0.065 40.813 40.800 0.130 0.000 0.954 133 D HN 0.328 nan 8.370 nan 0.000 0.455 134 E N -0.125 120.025 120.200 -0.084 0.000 2.047 134 E HA -0.127 4.220 4.350 -0.004 0.000 0.191 134 E C 2.220 178.727 176.600 -0.154 0.000 0.987 134 E CA 0.706 57.059 56.400 -0.078 0.000 0.799 134 E CB -0.057 29.612 29.700 -0.050 0.000 0.752 134 E HN 0.215 nan 8.360 nan 0.000 0.449 135 I N -0.417 119.906 120.570 -0.413 0.000 2.202 135 I HA -0.239 3.928 4.170 -0.004 0.000 0.242 135 I C 1.969 177.897 176.117 -0.314 0.000 1.091 135 I CA 0.966 61.900 61.300 -0.610 0.000 1.368 135 I CB -0.211 37.006 38.000 -1.305 0.000 1.058 135 I HN 0.327 nan 8.210 nan 0.000 0.410 136 W N -0.211 120.951 121.300 -0.230 0.000 2.699 136 W HA 0.215 4.874 4.660 -0.003 0.000 0.265 136 W C 2.274 178.775 176.519 -0.029 0.000 1.210 136 W CA 0.014 57.244 57.345 -0.192 0.000 1.414 136 W CB -0.760 28.417 29.460 -0.471 0.000 1.043 136 W HN 0.043 nan 8.180 nan 0.000 0.599 137 L N 0.844 122.209 121.223 0.236 0.000 2.079 137 L HA -0.269 4.069 4.340 -0.004 0.000 0.210 137 L C 2.527 179.493 176.870 0.160 0.000 1.081 137 L CA 1.723 56.704 54.840 0.235 0.000 0.752 137 L CB -0.670 41.517 42.059 0.212 0.000 0.896 137 L HN -0.054 nan 8.230 nan 0.000 0.433 138 K N -0.051 120.424 120.400 0.126 0.000 1.985 138 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 138 K C 0.310 176.985 176.600 0.126 0.000 1.047 138 K CA 1.678 58.029 56.287 0.107 0.000 0.932 138 K CB 0.162 32.715 32.500 0.088 0.000 0.716 138 K HN 0.100 nan 8.250 nan 0.000 0.439 139 D N -1.134 119.364 120.400 0.163 0.000 2.575 139 D HA 0.229 4.867 4.640 -0.004 0.000 0.250 139 D C -2.388 174.084 176.300 0.287 0.000 1.279 139 D CA -2.254 51.858 54.000 0.188 0.000 0.925 139 D CB 2.004 42.903 40.800 0.165 0.000 1.261 139 D HN -0.108 nan 8.370 nan 0.000 0.567 140 P HA 0.083 nan 4.420 nan 0.000 0.233 140 P C 0.240 177.662 177.300 0.203 0.000 1.167 140 P CA 0.459 63.685 63.100 0.209 0.000 0.770 140 P CB 0.432 32.203 31.700 0.119 0.000 0.837 141 D N -0.828 119.734 120.400 0.271 0.000 2.349 141 D HA 0.142 4.780 4.640 -0.004 0.000 0.214 141 D C 0.788 177.304 176.300 0.360 0.000 1.063 141 D CA 0.060 54.271 54.000 0.351 0.000 0.847 141 D CB 0.042 41.003 40.800 0.268 0.000 0.933 141 D HN 0.055 nan 8.370 nan 0.000 0.513 142 A N 1.033 124.091 122.820 0.397 0.000 2.498 142 A HA 0.410 4.727 4.320 -0.004 0.000 0.239 142 A C 0.825 178.664 177.584 0.425 0.000 1.068 142 A CA 0.198 52.450 52.037 0.358 0.000 0.766 142 A CB 0.191 19.394 19.000 0.338 0.000 1.003 142 A HN 0.163 nan 8.150 nan 0.000 0.497 143 T N -1.461 113.277 114.554 0.307 0.000 2.865 143 T HA 0.811 5.158 4.350 -0.004 0.000 0.294 143 T C -0.478 174.356 174.700 0.223 0.000 1.119 143 T CA -0.146 62.118 62.100 0.273 0.000 1.007 143 T CB 1.792 70.781 68.868 0.201 0.000 1.225 143 T HN 1.793 nan 8.240 nan 0.000 0.515 144 A N 1.152 124.082 122.820 0.183 0.000 2.386 144 A HA 0.843 5.161 4.320 -0.004 0.000 0.311 144 A C 0.290 177.956 177.584 0.137 0.000 1.068 144 A CA -0.645 51.459 52.037 0.110 0.000 0.743 144 A CB 1.326 20.301 19.000 -0.042 0.000 1.258 144 A HN 1.369 nan 8.150 nan 0.000 0.429 145 S N 1.088 116.833 115.700 0.075 0.000 2.738 145 S HA 0.872 5.339 4.470 -0.004 0.000 0.284 145 S C 0.305 174.790 174.600 -0.192 0.000 1.146 145 S CA 0.237 58.498 58.200 0.103 0.000 0.997 145 S CB 1.115 64.400 63.200 0.141 0.000 1.081 145 S HN 2.000 nan 8.310 nan 0.000 0.553 146 S N -0.868 114.812 115.700 -0.034 0.000 2.685 146 S HA 0.789 5.256 4.470 -0.004 0.000 0.282 146 S C -0.873 173.798 174.600 0.118 0.000 1.159 146 S CA -0.632 57.504 58.200 -0.107 0.000 0.833 146 S CB 1.351 64.436 63.200 -0.193 0.000 1.151 146 S HN 1.368 nan 8.310 nan 0.000 0.485 147 S N 0.336 116.116 115.700 0.133 0.000 2.382 147 S HA 0.315 4.782 4.470 -0.004 0.000 0.228 147 S C 0.091 174.892 174.600 0.335 0.000 0.996 147 S CA -0.531 57.857 58.200 0.313 0.000 1.094 147 S CB -0.276 63.156 63.200 0.387 0.000 1.209 147 S HN 1.030 nan 8.310 nan 0.000 0.420 148 I N 2.072 122.852 120.570 0.350 0.000 3.462 148 I HA 0.581 4.749 4.170 -0.004 0.000 0.290 148 I C 0.981 177.283 176.117 0.309 0.000 1.236 148 I CA -0.244 61.286 61.300 0.383 0.000 1.418 148 I CB -0.136 38.122 38.000 0.429 0.000 1.102 148 I HN 0.586 nan 8.210 nan 0.000 0.441 149 A N 4.662 127.563 122.820 0.136 0.000 2.537 149 A HA 0.229 4.547 4.320 -0.004 0.000 0.260 149 A C -1.965 175.330 177.584 -0.481 0.000 1.082 149 A CA -0.889 50.974 52.037 -0.290 0.000 0.765 149 A CB -0.818 17.864 19.000 -0.528 0.000 1.019 149 A HN 0.301 nan 8.150 nan 0.000 0.507 150 P HA 0.086 nan 4.420 nan 0.000 0.231 150 P C -0.089 177.063 177.300 -0.246 0.000 1.756 150 P CA 0.086 63.099 63.100 -0.145 0.000 0.990 150 P CB -0.372 31.258 31.700 -0.116 0.000 1.973 151 F N 0.316 120.211 119.950 -0.091 0.000 2.456 151 F HA 0.137 4.661 4.527 -0.004 0.000 0.298 151 F C 2.059 177.787 175.800 -0.120 0.000 1.104 151 F CA 0.184 58.078 58.000 -0.177 0.000 1.435 151 F CB -1.029 37.784 39.000 -0.312 0.000 1.078 151 F HN 0.114 nan 8.300 nan 0.000 0.546 152 G N 1.148 110.012 108.800 0.106 0.000 2.432 152 G HA2 0.153 4.110 3.960 -0.004 0.000 0.239 152 G HA3 0.153 4.110 3.960 -0.004 0.000 0.239 152 G C -0.181 174.822 174.900 0.172 0.000 1.291 152 G CA -0.550 44.681 45.100 0.219 0.000 0.863 152 G HN 0.139 nan 8.290 nan 0.000 0.560 153 K N 0.179 120.658 120.400 0.131 0.000 2.234 153 K HA 0.386 4.704 4.320 -0.004 0.000 0.282 153 K C -0.410 176.231 176.600 0.068 0.000 1.039 153 K CA -0.485 55.868 56.287 0.109 0.000 0.928 153 K CB 2.054 34.609 32.500 0.093 0.000 1.039 153 K HN 0.298 nan 8.250 nan 0.000 0.470 154 V N 2.744 122.697 119.914 0.064 0.000 2.483 154 V HA 0.275 4.393 4.120 -0.004 0.000 0.297 154 V C -1.010 175.104 176.094 0.034 0.000 1.027 154 V CA -0.570 61.726 62.300 -0.008 0.000 0.855 154 V CB 1.512 33.290 31.823 -0.075 0.000 0.995 154 V HN 0.877 nan 8.190 nan 0.000 0.424 155 E N 5.053 125.262 120.200 0.015 0.000 2.156 155 E HA 0.359 4.707 4.350 -0.004 0.000 0.279 155 E C -0.620 175.998 176.600 0.031 0.000 0.965 155 E CA -0.623 55.801 56.400 0.040 0.000 0.789 155 E CB 1.178 30.903 29.700 0.042 0.000 1.098 155 E HN 0.757 nan 8.360 nan 0.000 0.397 156 E N 4.003 124.232 120.200 0.049 0.000 2.029 156 E HA 0.091 4.439 4.350 -0.004 0.000 0.276 156 E C 0.145 176.781 176.600 0.059 0.000 1.163 156 E CA -0.095 56.335 56.400 0.049 0.000 0.909 156 E CB 0.842 30.576 29.700 0.057 0.000 1.046 156 E HN 0.427 nan 8.360 nan 0.000 0.406 157 V N 0.379 120.341 119.914 0.079 0.000 3.109 157 V HA 0.386 4.504 4.120 -0.004 0.000 0.317 157 V C 0.288 176.441 176.094 0.098 0.000 1.074 157 V CA -1.121 61.231 62.300 0.087 0.000 1.033 157 V CB 1.227 33.116 31.823 0.110 0.000 1.111 157 V HN 0.557 nan 8.190 nan 0.000 0.458 158 E N 0.874 121.119 120.200 0.075 0.000 2.289 158 E HA 0.597 4.944 4.350 -0.004 0.000 0.278 158 E C 0.732 177.400 176.600 0.114 0.000 1.032 158 E CA -0.035 56.409 56.400 0.074 0.000 0.854 158 E CB 0.757 30.482 29.700 0.042 0.000 1.046 158 E HN 1.727 nan 8.360 nan 0.000 0.409 159 G N 1.852 110.731 108.800 0.131 0.000 2.195 159 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.224 159 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.224 159 G C 0.530 175.572 174.900 0.238 0.000 0.990 159 G CA -0.321 44.892 45.100 0.189 0.000 0.639 159 G HN 1.509 nan 8.290 nan 0.000 0.514 160 G N -0.677 108.240 108.800 0.196 0.000 2.441 160 G HA2 0.557 4.515 3.960 -0.004 0.000 0.222 160 G HA3 0.557 4.515 3.960 -0.004 0.000 0.222 160 G C -0.868 174.052 174.900 0.033 0.000 1.254 160 G CA 0.044 45.169 45.100 0.042 0.000 0.959 160 G HN 1.694 nan 8.290 nan 0.000 0.474 161 I N -1.827 118.661 120.570 -0.136 0.000 2.934 161 I HA 0.845 5.012 4.170 -0.004 0.000 0.306 161 I C -1.027 175.036 176.117 -0.090 0.000 1.110 161 I CA -1.483 59.754 61.300 -0.104 0.000 1.019 161 I CB 2.376 40.237 38.000 -0.232 0.000 1.227 161 I HN 0.483 nan 8.210 nan 0.000 0.434 162 I N 4.421 124.988 120.570 -0.006 0.000 2.336 162 I HA 0.410 4.578 4.170 -0.004 0.000 0.292 162 I C -0.898 175.172 176.117 -0.079 0.000 0.991 162 I CA -0.672 60.632 61.300 0.007 0.000 1.227 162 I CB 1.838 39.886 38.000 0.081 0.000 1.366 162 I HN 0.439 nan 8.210 nan 0.000 0.466 163 L N 7.314 128.471 121.223 -0.110 0.000 2.346 163 L HA 0.545 4.883 4.340 -0.004 0.000 0.274 163 L C -1.077 175.796 176.870 0.006 0.000 1.007 163 L CA -0.082 54.691 54.840 -0.112 0.000 0.818 163 L CB 1.607 43.519 42.059 -0.245 0.000 1.284 163 L HN 0.523 nan 8.230 nan 0.000 0.424 164 N N 2.263 121.004 118.700 0.067 0.000 2.235 164 N HA 0.919 5.656 4.740 -0.004 0.000 0.293 164 N C -1.115 174.495 175.510 0.166 0.000 1.083 164 N CA -0.278 52.837 53.050 0.107 0.000 0.801 164 N CB 2.301 40.833 38.487 0.075 0.000 1.559 164 N HN 0.889 nan 8.380 nan 0.000 0.472 165 G N 0.484 109.394 108.800 0.184 0.000 2.368 165 G HA2 0.138 4.095 3.960 -0.004 0.000 0.303 165 G HA3 0.138 4.095 3.960 -0.004 0.000 0.303 165 G C -2.192 172.809 174.900 0.169 0.000 1.590 165 G CA -0.859 44.332 45.100 0.151 0.000 0.938 165 G HN 0.387 nan 8.290 nan 0.000 0.675 166 D N 0.418 120.837 120.400 0.032 0.000 2.313 166 D HA 0.419 5.056 4.640 -0.004 0.000 0.239 166 D C -0.825 175.483 176.300 0.014 0.000 1.142 166 D CA 0.364 54.395 54.000 0.053 0.000 0.847 166 D CB 1.051 41.843 40.800 -0.013 0.000 1.082 166 D HN 0.276 nan 8.370 nan 0.000 0.480 167 Y N 1.024 121.411 120.300 0.146 0.000 2.491 167 Y HA 0.397 4.944 4.550 -0.004 0.000 0.334 167 Y C 1.234 177.269 175.900 0.225 0.000 0.969 167 Y CA -0.707 57.538 58.100 0.242 0.000 1.241 167 Y CB 1.421 39.977 38.460 0.159 0.000 1.105 167 Y HN 0.345 nan 8.280 nan 0.000 0.503 168 G N 1.208 110.247 108.800 0.400 0.000 2.606 168 G HA2 0.189 4.146 3.960 -0.004 0.000 0.252 168 G HA3 0.189 4.146 3.960 -0.004 0.000 0.252 168 G C -0.981 174.209 174.900 0.483 0.000 1.206 168 G CA -0.419 44.876 45.100 0.325 0.000 0.861 168 G HN 0.917 nan 8.290 nan 0.000 0.561 169 W N -0.854 120.544 121.300 0.164 0.000 5.299 169 W HA -0.139 4.518 4.660 -0.004 0.000 0.428 169 W C 0.716 177.315 176.519 0.133 0.000 1.705 169 W CA 0.490 57.911 57.345 0.127 0.000 0.910 169 W CB -1.551 28.024 29.460 0.192 0.000 2.924 169 W HN 0.538 nan 8.180 nan 0.000 1.236 170 S N 1.428 117.244 115.700 0.193 0.000 2.457 170 S HA 0.449 4.917 4.470 -0.004 0.000 0.216 170 S C 0.487 175.156 174.600 0.115 0.000 1.392 170 S CA -0.414 57.895 58.200 0.182 0.000 1.102 170 S CB 0.218 63.484 63.200 0.109 0.000 1.114 170 S HN 0.201 nan 8.310 nan 0.000 0.484 171 S N 2.108 117.931 115.700 0.205 0.000 2.563 171 S HA 0.309 4.776 4.470 -0.004 0.000 0.294 171 S C 1.455 176.177 174.600 0.203 0.000 1.279 171 S CA 0.830 59.145 58.200 0.191 0.000 1.069 171 S CB 0.350 63.825 63.200 0.459 0.000 0.828 171 S HN 1.234 nan 8.310 nan 0.000 0.497 172 G N 1.334 110.224 108.800 0.149 0.000 2.155 172 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.257 172 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.257 172 G C 1.057 176.038 174.900 0.136 0.000 0.983 172 G CA 0.430 45.654 45.100 0.207 0.000 0.676 172 G HN 1.258 nan 8.290 nan 0.000 0.528 173 C N -1.254 118.090 119.300 0.073 0.000 2.419 173 C HA 0.101 4.559 4.460 -0.004 0.000 0.283 173 C C 1.998 177.002 174.990 0.023 0.000 1.373 173 C CA 1.177 60.240 59.018 0.075 0.000 1.781 173 C CB -0.490 27.292 27.740 0.070 0.000 1.886 173 C HN 0.467 nan 8.230 nan 0.000 0.520 174 D N 0.336 120.671 120.400 -0.108 0.000 2.219 174 D HA -0.090 4.548 4.640 -0.004 0.000 0.205 174 D C 1.411 177.518 176.300 -0.322 0.000 0.970 174 D CA 1.239 55.082 54.000 -0.261 0.000 0.851 174 D CB -0.397 40.135 40.800 -0.446 0.000 0.943 174 D HN 0.724 nan 8.370 nan 0.000 0.488 175 H N -0.604 118.511 119.070 0.075 0.000 2.549 175 H HA 0.454 5.008 4.556 -0.003 0.000 0.279 175 H C 0.387 175.759 175.328 0.074 0.000 1.018 175 H CA -0.121 55.972 56.048 0.075 0.000 1.175 175 H CB 0.493 30.319 29.762 0.106 0.000 1.485 175 H HN -0.029 nan 8.280 nan 0.000 0.543 176 A N 0.690 123.594 122.820 0.141 0.000 2.306 176 A HA 0.397 4.715 4.320 -0.004 0.000 0.330 176 A C 0.531 178.142 177.584 0.045 0.000 1.146 176 A CA -0.499 51.613 52.037 0.126 0.000 0.827 176 A CB 1.228 20.316 19.000 0.148 0.000 1.178 176 A HN 0.115 nan 8.150 nan 0.000 0.490 177 E N -0.485 119.723 120.200 0.014 0.000 2.415 177 E HA 0.197 4.544 4.350 -0.004 0.000 0.197 177 E C -1.097 175.177 176.600 -0.543 0.000 1.007 177 E CA 0.873 57.134 56.400 -0.233 0.000 0.890 177 E CB 0.207 29.785 29.700 -0.205 0.000 0.891 177 E HN 0.646 nan 8.360 nan 0.000 0.496 178 Y N -0.935 119.372 120.300 0.013 0.000 2.588 178 Y HA 0.709 5.257 4.550 -0.004 0.000 0.343 178 Y C -0.634 175.270 175.900 0.007 0.000 1.065 178 Y CA -1.665 56.434 58.100 -0.000 0.000 1.038 178 Y CB 1.826 40.200 38.460 -0.142 0.000 1.297 178 Y HN -0.188 nan 8.280 nan 0.000 0.467 179 A N 2.170 125.067 122.820 0.129 0.000 2.355 179 A HA 0.822 5.139 4.320 -0.004 0.000 0.317 179 A C -1.169 176.293 177.584 -0.204 0.000 1.094 179 A CA -0.706 51.259 52.037 -0.120 0.000 0.764 179 A CB 0.656 19.424 19.000 -0.386 0.000 1.230 179 A HN 0.676 nan 8.150 nan 0.000 0.448 180 I N 1.586 121.978 120.570 -0.297 0.000 2.385 180 I HA 0.534 4.701 4.170 -0.004 0.000 0.294 180 I C -0.635 175.359 176.117 -0.206 0.000 0.988 180 I CA -0.761 60.359 61.300 -0.300 0.000 1.265 180 I CB 1.565 39.303 38.000 -0.437 0.000 1.388 180 I HN 0.286 nan 8.210 nan 0.000 0.480 181 V N 4.301 124.159 119.914 -0.093 0.000 2.711 181 V HA 0.572 4.690 4.120 -0.004 0.000 0.304 181 V C 0.119 176.276 176.094 0.105 0.000 1.097 181 V CA -0.368 61.858 62.300 -0.123 0.000 0.906 181 V CB 2.125 33.709 31.823 -0.397 0.000 1.015 181 V HN 0.921 nan 8.190 nan 0.000 0.427 182 G N 4.242 113.153 108.800 0.186 0.000 2.412 182 G HA2 0.822 4.779 3.960 -0.004 0.000 0.318 182 G HA3 0.822 4.779 3.960 -0.004 0.000 0.318 182 G C -1.154 173.877 174.900 0.218 0.000 1.146 182 G CA -0.371 44.742 45.100 0.022 0.000 0.882 182 G HN 0.921 nan 8.290 nan 0.000 0.501 183 F N -1.658 118.299 119.950 0.011 0.000 2.773 183 F HA 0.505 5.029 4.527 -0.004 0.000 0.314 183 F C -1.090 174.687 175.800 -0.038 0.000 1.160 183 F CA -1.674 56.348 58.000 0.036 0.000 0.920 183 F CB 1.057 40.070 39.000 0.022 0.000 1.323 183 F HN 0.402 nan 8.300 nan 0.000 0.457 184 N N 0.852 119.591 118.700 0.066 0.000 2.400 184 N HA 0.658 5.396 4.740 -0.004 0.000 0.288 184 N C -1.167 174.078 175.510 -0.441 0.000 1.024 184 N CA -0.998 51.926 53.050 -0.210 0.000 0.894 184 N CB 1.744 40.070 38.487 -0.268 0.000 1.173 184 N HN 0.448 nan 8.380 nan 0.000 0.487 185 R N 1.217 121.435 120.500 -0.469 0.000 2.875 185 R HA 0.587 4.924 4.340 -0.004 0.000 0.251 185 R C -1.006 174.901 176.300 -0.654 0.000 1.123 185 R CA -0.689 55.117 56.100 -0.489 0.000 1.064 185 R CB 1.459 31.680 30.300 -0.130 0.000 1.205 185 R HN 0.401 nan 8.270 nan 0.000 0.503 186 F N -0.215 119.760 119.950 0.042 0.000 2.565 186 F HA 0.277 4.801 4.527 -0.004 0.000 0.313 186 F C 0.226 176.036 175.800 0.016 0.000 1.091 186 F CA -1.173 56.842 58.000 0.025 0.000 0.915 186 F CB 1.843 40.859 39.000 0.026 0.000 1.208 186 F HN 0.269 nan 8.300 nan 0.000 0.453 187 D N 0.851 121.385 120.400 0.224 0.000 2.369 187 D HA 0.171 4.809 4.640 -0.004 0.000 0.241 187 D C 1.056 177.413 176.300 0.095 0.000 1.271 187 D CA 0.291 54.360 54.000 0.115 0.000 0.942 187 D CB 0.799 41.648 40.800 0.083 0.000 1.129 187 D HN 0.622 nan 8.370 nan 0.000 0.476 188 A N 0.568 123.421 122.820 0.056 0.000 1.873 188 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 188 A C 1.778 179.380 177.584 0.030 0.000 1.193 188 A CA 2.337 54.397 52.037 0.038 0.000 0.629 188 A CB -0.775 18.239 19.000 0.023 0.000 0.826 188 A HN 0.669 nan 8.150 nan 0.000 0.447 189 D N -1.003 119.414 120.400 0.028 0.000 2.254 189 D HA -0.011 4.627 4.640 -0.004 0.000 0.201 189 D C 1.163 177.472 176.300 0.016 0.000 0.998 189 D CA 1.951 55.963 54.000 0.020 0.000 0.885 189 D CB -0.387 40.427 40.800 0.023 0.000 0.915 189 D HN 0.930 nan 8.370 nan 0.000 0.460 190 G N 0.330 109.155 108.800 0.043 0.000 2.326 190 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.286 190 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.286 190 G C -0.259 174.671 174.900 0.050 0.000 1.096 190 G CA 0.081 45.194 45.100 0.021 0.000 1.003 190 G HN 0.434 nan 8.290 nan 0.000 0.503 191 N N -0.326 118.469 118.700 0.157 0.000 2.404 191 N HA 0.323 5.061 4.740 -0.004 0.000 0.297 191 N C 0.066 175.772 175.510 0.326 0.000 1.163 191 N CA -0.840 52.318 53.050 0.179 0.000 0.864 191 N CB 1.160 39.701 38.487 0.091 0.000 1.247 191 N HN 0.174 nan 8.380 nan 0.000 0.510 192 K N 1.646 122.211 120.400 0.275 0.000 2.416 192 K HA 0.194 4.511 4.320 -0.004 0.000 0.283 192 K C -0.463 176.156 176.600 0.032 0.000 1.037 192 K CA 0.147 56.539 56.287 0.175 0.000 0.995 192 K CB 0.577 33.149 32.500 0.120 0.000 0.938 192 K HN 0.340 nan 8.250 nan 0.000 0.475 193 I N 4.651 125.176 120.570 -0.076 0.000 2.405 193 I HA 0.043 4.211 4.170 -0.004 0.000 0.280 193 I C -0.413 175.617 176.117 -0.143 0.000 1.027 193 I CA -0.922 60.323 61.300 -0.091 0.000 1.161 193 I CB 0.086 38.028 38.000 -0.098 0.000 1.300 193 I HN 0.500 nan 8.210 nan 0.000 0.463 194 Y N 6.435 126.565 120.300 -0.283 0.000 2.436 194 Y HA 0.361 4.908 4.550 -0.004 0.000 0.336 194 Y C 0.073 175.606 175.900 -0.611 0.000 1.049 194 Y CA -0.242 57.603 58.100 -0.426 0.000 1.294 194 Y CB 0.585 38.839 38.460 -0.342 0.000 1.179 194 Y HN 0.556 nan 8.280 nan 0.000 0.520 195 S N 5.737 120.795 115.700 -1.070 0.000 2.599 195 S HA 0.694 5.161 4.470 -0.004 0.000 0.287 195 S C -1.465 172.050 174.600 -1.807 0.000 1.105 195 S CA -0.680 56.756 58.200 -1.273 0.000 0.899 195 S CB 1.457 64.144 63.200 -0.855 0.000 1.100 195 S HN 0.415 nan 8.310 nan 0.000 0.482 196 F N 0.597 120.015 119.950 -0.886 0.000 2.522 196 F HA 0.756 5.281 4.527 -0.003 0.000 0.324 196 F C 0.799 176.516 175.800 -0.139 0.000 1.077 196 F CA -0.558 57.104 58.000 -0.562 0.000 0.944 196 F CB 1.933 40.719 39.000 -0.357 0.000 1.175 196 F HN 0.743 nan 8.300 nan 0.000 0.468 197 G N 1.004 109.973 108.800 0.281 0.000 2.566 197 G HA2 0.587 4.545 3.960 -0.004 0.000 0.311 197 G HA3 0.587 4.545 3.960 -0.004 0.000 0.311 197 G C -1.853 173.016 174.900 -0.052 0.000 1.322 197 G CA -0.760 44.467 45.100 0.212 0.000 0.969 197 G HN 0.470 nan 8.290 nan 0.000 0.490 198 V N 3.002 122.770 119.914 -0.244 0.000 2.439 198 V HA 0.575 4.692 4.120 -0.004 0.000 0.282 198 V C 0.378 176.356 176.094 -0.193 0.000 1.039 198 V CA -0.429 61.667 62.300 -0.339 0.000 0.913 198 V CB 0.797 32.239 31.823 -0.635 0.000 0.983 198 V HN 0.727 nan 8.190 nan 0.000 0.460 199 I N 3.406 123.942 120.570 -0.056 0.000 2.647 199 I HA 0.717 4.885 4.170 -0.004 0.000 0.295 199 I C -2.815 173.442 176.117 0.233 0.000 1.078 199 I CA -2.666 58.665 61.300 0.052 0.000 1.048 199 I CB 2.854 40.862 38.000 0.014 0.000 1.239 199 I HN 0.352 nan 8.210 nan 0.000 0.421 200 P HA 0.142 nan 4.420 nan 0.000 0.275 200 P C 0.151 177.329 177.300 -0.203 0.000 1.228 200 P CA -0.274 62.769 63.100 -0.096 0.000 0.786 200 P CB 1.250 32.900 31.700 -0.083 0.000 0.927 201 R N 2.881 123.114 120.500 -0.444 0.000 2.185 201 R HA -0.190 4.148 4.340 -0.004 0.000 0.247 201 R C 1.960 177.842 176.300 -0.697 0.000 1.159 201 R CA 2.548 58.225 56.100 -0.705 0.000 0.988 201 R CB -1.225 28.790 30.300 -0.476 0.000 0.871 201 R HN 0.570 nan 8.270 nan 0.000 0.458 202 S N -0.950 114.516 115.700 -0.390 0.000 2.453 202 S HA -0.052 4.416 4.470 -0.004 0.000 0.231 202 S C 1.017 175.491 174.600 -0.211 0.000 1.005 202 S CA 1.011 59.053 58.200 -0.263 0.000 0.949 202 S CB -0.006 63.099 63.200 -0.157 0.000 0.774 202 S HN 0.274 nan 8.310 nan 0.000 0.510 203 D N 0.882 121.176 120.400 -0.177 0.000 2.349 203 D HA 0.207 4.845 4.640 -0.004 0.000 0.224 203 D C -0.132 176.227 176.300 0.099 0.000 1.029 203 D CA 0.264 54.259 54.000 -0.009 0.000 0.879 203 D CB 0.048 40.884 40.800 0.061 0.000 0.906 203 D HN 0.771 nan 8.370 nan 0.000 0.528 204 Y N -2.019 118.262 120.300 -0.032 0.000 2.581 204 Y HA 0.468 5.015 4.550 -0.004 0.000 0.337 204 Y C -0.825 175.068 175.900 -0.011 0.000 1.108 204 Y CA -1.448 56.643 58.100 -0.014 0.000 1.033 204 Y CB 0.846 39.296 38.460 -0.017 0.000 1.318 204 Y HN -0.305 nan 8.280 nan 0.000 0.459 205 E N 3.021 123.335 120.200 0.190 0.000 2.216 205 E HA 0.454 4.801 4.350 -0.004 0.000 0.279 205 E C -1.195 175.522 176.600 0.196 0.000 0.997 205 E CA -0.842 55.625 56.400 0.112 0.000 0.817 205 E CB 1.098 30.842 29.700 0.074 0.000 1.096 205 E HN 0.785 nan 8.360 nan 0.000 0.393 206 I N 4.684 125.338 120.570 0.141 0.000 2.379 206 I HA 0.074 4.241 4.170 -0.004 0.000 0.290 206 I C -0.383 175.781 176.117 0.078 0.000 1.063 206 I CA -0.455 60.922 61.300 0.128 0.000 1.351 206 I CB 1.089 39.145 38.000 0.093 0.000 1.410 206 I HN 0.273 nan 8.210 nan 0.000 0.505 207 V N 5.900 125.860 119.914 0.078 0.000 2.407 207 V HA 0.105 4.223 4.120 -0.004 0.000 0.278 207 V C 0.082 176.209 176.094 0.054 0.000 1.037 207 V CA -0.411 61.926 62.300 0.062 0.000 0.900 207 V CB 1.581 33.441 31.823 0.061 0.000 0.983 207 V HN 0.603 nan 8.190 nan 0.000 0.459 208 D N 4.388 124.823 120.400 0.059 0.000 2.494 208 D HA 0.148 4.786 4.640 -0.004 0.000 0.217 208 D C 0.614 176.976 176.300 0.103 0.000 1.153 208 D CA -0.326 53.706 54.000 0.054 0.000 0.954 208 D CB 0.181 41.007 40.800 0.043 0.000 1.034 208 D HN 0.648 nan 8.370 nan 0.000 0.518 209 N N 2.325 121.079 118.700 0.090 0.000 2.235 209 N HA -0.010 4.728 4.740 -0.004 0.000 0.231 209 N C -0.327 175.242 175.510 0.098 0.000 1.177 209 N CA -0.677 52.466 53.050 0.156 0.000 0.874 209 N CB -0.458 38.077 38.487 0.079 0.000 1.097 209 N HN 0.398 nan 8.380 nan 0.000 0.518 210 W N 1.874 122.986 121.300 -0.313 0.000 2.072 210 W HA 0.303 4.960 4.660 -0.004 0.000 0.413 210 W C -1.687 174.477 176.519 -0.592 0.000 0.865 210 W CA -0.561 56.557 57.345 -0.378 0.000 1.579 210 W CB -0.045 29.233 29.460 -0.303 0.000 1.720 210 W HN -0.032 nan 8.180 nan 0.000 0.301 211 Y N 4.039 124.106 120.300 -0.388 0.000 2.575 211 Y HA 0.505 5.053 4.550 -0.004 0.000 0.326 211 Y C 0.543 176.101 175.900 -0.570 0.000 0.979 211 Y CA -0.477 57.356 58.100 -0.445 0.000 1.286 211 Y CB 0.535 38.864 38.460 -0.219 0.000 1.093 211 Y HN 0.303 nan 8.280 nan 0.000 0.501 212 A N 1.510 123.867 122.820 -0.772 0.000 2.347 212 A HA 0.643 4.960 4.320 -0.004 0.000 0.301 212 A C 0.410 177.794 177.584 -0.334 0.000 1.163 212 A CA -0.631 51.010 52.037 -0.660 0.000 0.860 212 A CB 1.462 19.737 19.000 -1.209 0.000 1.367 212 A HN 0.550 nan 8.150 nan 0.000 0.461 213 Q N -0.998 118.687 119.800 -0.192 0.000 2.217 213 Q HA 0.453 4.790 4.340 -0.004 0.000 0.217 213 Q C -0.223 175.744 176.000 -0.055 0.000 0.844 213 Q CA 0.626 56.374 55.803 -0.091 0.000 0.957 213 Q CB 1.071 29.786 28.738 -0.039 0.000 1.127 213 Q HN 0.845 nan 8.270 nan 0.000 0.503 214 A N -0.042 122.741 122.820 -0.062 0.000 2.606 214 A HA 0.580 4.898 4.320 -0.004 0.000 0.293 214 A C -0.199 177.408 177.584 0.039 0.000 1.082 214 A CA -0.664 51.369 52.037 -0.008 0.000 0.685 214 A CB 0.714 19.711 19.000 -0.005 0.000 1.284 214 A HN 0.248 nan 8.150 nan 0.000 0.408 215 I N 0.366 120.966 120.570 0.051 0.000 6.572 215 I HA -0.328 3.840 4.170 -0.004 0.000 0.126 215 I C 1.570 177.853 176.117 0.277 0.000 1.771 215 I CA 0.850 62.200 61.300 0.083 0.000 2.241 215 I CB -1.205 36.734 38.000 -0.102 0.000 3.401 215 I HN 0.882 nan 8.210 nan 0.000 0.227 216 K N 0.928 121.443 120.400 0.192 0.000 2.103 216 K HA -0.188 4.130 4.320 -0.004 0.000 0.207 216 K C 1.948 178.797 176.600 0.416 0.000 1.048 216 K CA 1.916 58.335 56.287 0.220 0.000 0.930 216 K CB -0.154 32.368 32.500 0.037 0.000 0.716 216 K HN 0.740 nan 8.250 nan 0.000 0.444 217 S N 0.548 116.401 115.700 0.254 0.000 2.603 217 S HA -0.040 4.427 4.470 -0.004 0.000 0.229 217 S C 1.691 176.414 174.600 0.204 0.000 0.972 217 S CA 0.850 59.177 58.200 0.213 0.000 0.935 217 S CB -0.200 63.089 63.200 0.149 0.000 0.769 217 S HN 0.246 nan 8.310 nan 0.000 0.536 218 S N 0.752 116.568 115.700 0.193 0.000 2.522 218 S HA 0.322 4.790 4.470 -0.004 0.000 0.227 218 S C 1.595 176.150 174.600 -0.074 0.000 0.986 218 S CA 0.247 58.494 58.200 0.079 0.000 0.929 218 S CB -1.094 62.082 63.200 -0.041 0.000 0.769 218 S HN 1.375 nan 8.310 nan 0.000 0.529 219 G N 1.429 110.118 108.800 -0.185 0.000 2.323 219 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.292 219 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.292 219 G C 0.136 174.662 174.900 -0.623 0.000 1.040 219 G CA 0.326 45.226 45.100 -0.333 0.000 0.942 219 G HN 0.567 nan 8.290 nan 0.000 0.506 220 S N -0.054 114.794 115.700 -1.420 0.000 3.544 220 S HA 0.239 4.706 4.470 -0.004 0.000 0.227 220 S C 1.189 175.421 174.600 -0.612 0.000 1.387 220 S CA 0.233 57.839 58.200 -0.990 0.000 1.182 220 S CB 0.123 62.598 63.200 -1.209 0.000 1.243 220 S HN 0.640 nan 8.310 nan 0.000 0.467 221 K N 1.641 121.849 120.400 -0.319 0.000 2.156 221 K HA 0.250 4.568 4.320 -0.004 0.000 0.242 221 K C 0.293 176.865 176.600 -0.047 0.000 1.033 221 K CA 0.048 56.274 56.287 -0.101 0.000 0.878 221 K CB 0.329 32.805 32.500 -0.041 0.000 1.057 221 K HN 0.310 nan 8.250 nan 0.000 0.505 222 M N 2.791 122.390 119.600 -0.001 0.000 2.268 222 M HA 0.282 4.760 4.480 -0.004 0.000 0.344 222 M C -1.407 174.944 176.300 0.085 0.000 1.106 222 M CA -0.615 54.711 55.300 0.044 0.000 1.010 222 M CB 0.684 33.296 32.600 0.020 0.000 1.649 222 M HN 0.405 nan 8.290 nan 0.000 0.443 223 L N 4.660 125.947 121.223 0.107 0.000 2.331 223 L HA 0.426 4.764 4.340 -0.004 0.000 0.278 223 L C 0.004 176.968 176.870 0.156 0.000 1.106 223 L CA -0.253 54.638 54.840 0.086 0.000 0.824 223 L CB 0.624 42.601 42.059 -0.136 0.000 1.142 223 L HN 0.690 nan 8.230 nan 0.000 0.443 224 K N 3.432 123.935 120.400 0.171 0.000 2.274 224 K HA 0.576 4.893 4.320 -0.004 0.000 0.262 224 K C -1.487 175.220 176.600 0.178 0.000 0.961 224 K CA -0.760 55.626 56.287 0.165 0.000 0.833 224 K CB 1.294 33.868 32.500 0.123 0.000 1.102 224 K HN 0.362 nan 8.250 nan 0.000 0.436 225 L N 4.580 125.910 121.223 0.178 0.000 2.319 225 L HA 0.351 4.689 4.340 -0.004 0.000 0.281 225 L C -1.056 175.884 176.870 0.116 0.000 1.005 225 L CA -0.635 54.294 54.840 0.148 0.000 0.828 225 L CB 1.890 44.035 42.059 0.143 0.000 1.227 225 L HN 0.283 nan 8.230 nan 0.000 0.415 226 V N 2.991 122.960 119.914 0.091 0.000 2.350 226 V HA 0.329 4.446 4.120 -0.004 0.000 0.285 226 V C 0.396 176.526 176.094 0.059 0.000 1.014 226 V CA -0.930 61.412 62.300 0.070 0.000 0.831 226 V CB 0.933 32.791 31.823 0.058 0.000 1.000 226 V HN 0.877 nan 8.190 nan 0.000 0.433 227 N N 1.780 120.513 118.700 0.055 0.000 2.716 227 N HA -0.153 4.585 4.740 -0.004 0.000 0.250 227 N C -0.051 175.498 175.510 0.064 0.000 1.033 227 N CA -0.017 53.064 53.050 0.053 0.000 0.727 227 N CB -0.500 38.015 38.487 0.047 0.000 0.950 227 N HN 0.518 nan 8.380 nan 0.000 0.541 228 V N 1.494 121.437 119.914 0.049 0.000 2.479 228 V HA 0.074 4.192 4.120 -0.004 0.000 0.281 228 V C 0.362 176.481 176.094 0.041 0.000 1.031 228 V CA -0.028 62.297 62.300 0.042 0.000 1.038 228 V CB 0.116 31.941 31.823 0.004 0.000 0.981 228 V HN 0.219 nan 8.190 nan 0.000 0.478 229 F N 7.070 126.991 119.950 -0.048 0.000 2.410 229 F HA 0.620 5.145 4.527 -0.004 0.000 0.348 229 F C -0.021 175.727 175.800 -0.087 0.000 1.106 229 F CA -0.450 57.512 58.000 -0.064 0.000 1.163 229 F CB 0.601 39.576 39.000 -0.040 0.000 1.129 229 F HN 0.344 nan 8.300 nan 0.000 0.516 230 I N 8.501 128.400 120.570 -1.119 0.000 2.410 230 I HA 0.320 4.488 4.170 -0.004 0.000 0.286 230 I C -2.304 173.066 176.117 -1.244 0.000 1.009 230 I CA -2.286 58.418 61.300 -0.993 0.000 1.111 230 I CB 1.644 39.321 38.000 -0.539 0.000 1.262 230 I HN 0.428 nan 8.210 nan 0.000 0.443 231 P HA 0.074 nan 4.420 nan 0.000 0.275 231 P C 0.392 177.493 177.300 -0.333 0.000 1.228 231 P CA -0.111 62.696 63.100 -0.489 0.000 0.786 231 P CB 1.320 32.922 31.700 -0.163 0.000 0.927 232 E N 2.407 122.551 120.200 -0.092 0.000 2.253 232 E HA -0.243 4.104 4.350 -0.004 0.000 0.202 232 E C 1.466 178.073 176.600 0.011 0.000 1.014 232 E CA 1.872 58.260 56.400 -0.019 0.000 0.823 232 E CB -0.986 28.749 29.700 0.058 0.000 0.736 232 E HN 0.648 nan 8.360 nan 0.000 0.478 233 Y N -1.690 118.607 120.300 -0.005 0.000 2.546 233 Y HA 0.247 4.795 4.550 -0.004 0.000 0.287 233 Y C 1.031 176.962 175.900 0.052 0.000 1.158 233 Y CA 0.251 58.358 58.100 0.011 0.000 1.307 233 Y CB 0.111 38.574 38.460 0.005 0.000 1.036 233 Y HN -0.126 nan 8.280 nan 0.000 0.532 234 R N 1.017 121.285 120.500 -0.387 0.000 2.507 234 R HA 0.388 4.726 4.340 -0.004 0.000 0.298 234 R C -0.774 175.579 176.300 0.088 0.000 0.999 234 R CA 0.006 55.960 56.100 -0.243 0.000 1.082 234 R CB 0.291 30.284 30.300 -0.513 0.000 1.246 234 R HN 0.330 nan 8.270 nan 0.000 0.553 235 I N 0.452 121.091 120.570 0.116 0.000 2.439 235 I HA 0.190 4.358 4.170 -0.004 0.000 0.285 235 I C -0.380 175.690 176.117 -0.077 0.000 1.021 235 I CA -0.411 60.959 61.300 0.118 0.000 1.091 235 I CB 2.235 40.278 38.000 0.072 0.000 1.242 235 I HN -0.138 nan 8.210 nan 0.000 0.439 236 S N 5.009 120.544 115.700 -0.275 0.000 2.503 236 S HA 0.466 4.933 4.470 -0.004 0.000 0.301 236 S C -0.403 173.963 174.600 -0.391 0.000 1.087 236 S CA -0.812 57.087 58.200 -0.503 0.000 1.042 236 S CB 1.650 64.212 63.200 -1.063 0.000 1.043 236 S HN 0.392 nan 8.310 nan 0.000 0.489 237 K N 1.781 121.979 120.400 -0.337 0.000 2.412 237 K HA 0.211 4.529 4.320 -0.004 0.000 0.281 237 K C 1.160 177.576 176.600 -0.307 0.000 1.027 237 K CA -0.081 56.011 56.287 -0.324 0.000 0.989 237 K CB 0.662 33.030 32.500 -0.221 0.000 0.935 237 K HN 0.677 nan 8.250 nan 0.000 0.475 238 A N 4.222 126.810 122.820 -0.386 0.000 1.883 238 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 238 A C 2.090 179.687 177.584 0.022 0.000 1.186 238 A CA 1.598 53.522 52.037 -0.188 0.000 0.624 238 A CB -0.291 18.555 19.000 -0.257 0.000 0.822 238 A HN 0.859 nan 8.150 nan 0.000 0.444 239 K N -0.589 119.807 120.400 -0.006 0.000 2.063 239 K HA -0.238 4.080 4.320 -0.004 0.000 0.208 239 K C 1.358 177.945 176.600 -0.021 0.000 1.048 239 K CA 1.857 58.159 56.287 0.025 0.000 0.928 239 K CB -0.293 32.201 32.500 -0.011 0.000 0.713 239 K HN 0.380 nan 8.250 nan 0.000 0.442 240 D N 0.377 120.721 120.400 -0.093 0.000 2.149 240 D HA -0.162 4.475 4.640 -0.004 0.000 0.198 240 D C 1.685 177.920 176.300 -0.109 0.000 0.990 240 D CA 1.366 55.281 54.000 -0.141 0.000 0.839 240 D CB -0.016 40.672 40.800 -0.186 0.000 0.948 240 D HN 0.339 nan 8.370 nan 0.000 0.460 241 M N -0.932 118.635 119.600 -0.054 0.000 2.541 241 M HA 0.093 4.571 4.480 -0.004 0.000 0.252 241 M C 1.443 177.924 176.300 0.302 0.000 1.125 241 M CA 0.340 55.665 55.300 0.041 0.000 1.091 241 M CB 0.284 32.805 32.600 -0.131 0.000 1.420 241 M HN -0.070 nan 8.290 nan 0.000 0.486 242 M N -0.178 119.591 119.600 0.281 0.000 2.476 242 M HA 0.022 4.500 4.480 -0.004 0.000 0.262 242 M C 0.720 177.159 176.300 0.232 0.000 1.111 242 M CA 1.326 56.819 55.300 0.320 0.000 1.127 242 M CB -0.329 32.430 32.600 0.265 0.000 1.376 242 M HN 0.250 nan 8.290 nan 0.000 0.465 243 E N -0.528 119.661 120.200 -0.020 0.000 2.660 243 E HA 0.287 4.635 4.350 -0.004 0.000 0.216 243 E C 0.338 176.447 176.600 -0.819 0.000 0.986 243 E CA -0.189 55.980 56.400 -0.385 0.000 1.037 243 E CB 0.553 30.093 29.700 -0.268 0.000 1.041 243 E HN 0.476 nan 8.360 nan 0.000 0.480 244 G N 2.631 111.112 108.800 -0.531 0.000 2.370 244 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.293 244 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.293 244 G C 0.379 174.679 174.900 -1.000 0.000 0.992 244 G CA 0.776 45.512 45.100 -0.606 0.000 1.247 244 G HN 0.242 nan 8.290 nan 0.000 0.505 245 K N -0.641 119.449 120.400 -0.517 0.000 2.554 245 K HA 0.188 4.506 4.320 -0.004 0.000 0.211 245 K C 1.401 177.858 176.600 -0.239 0.000 1.226 245 K CA 0.413 56.449 56.287 -0.419 0.000 1.025 245 K CB 0.636 32.939 32.500 -0.329 0.000 1.021 245 K HN 0.621 nan 8.250 nan 0.000 0.600 246 S N -0.033 115.552 115.700 -0.193 0.000 2.600 246 S HA 0.273 4.740 4.470 -0.004 0.000 0.265 246 S C 1.458 175.981 174.600 -0.128 0.000 1.325 246 S CA -0.039 58.047 58.200 -0.191 0.000 1.002 246 S CB 1.559 64.611 63.200 -0.248 0.000 0.921 246 S HN 0.184 nan 8.310 nan 0.000 0.554 247 A N 1.591 124.318 122.820 -0.155 0.000 2.084 247 A HA 0.090 4.407 4.320 -0.004 0.000 0.221 247 A C 1.918 179.460 177.584 -0.070 0.000 1.161 247 A CA 1.576 53.556 52.037 -0.094 0.000 0.653 247 A CB -1.468 17.481 19.000 -0.085 0.000 0.802 247 A HN 1.222 nan 8.150 nan 0.000 0.457 248 G N -2.225 106.524 108.800 -0.085 0.000 3.088 248 G HA2 0.299 4.257 3.960 -0.004 0.000 0.217 248 G HA3 0.299 4.257 3.960 -0.004 0.000 0.217 248 G C 0.219 175.036 174.900 -0.137 0.000 1.159 248 G CA -0.358 44.678 45.100 -0.106 0.000 0.760 248 G HN 0.348 nan 8.290 nan 0.000 0.550 249 F N 1.636 121.449 119.950 -0.228 0.000 2.578 249 F HA 0.418 4.943 4.527 -0.004 0.000 0.376 249 F C 1.376 177.019 175.800 -0.261 0.000 1.085 249 F CA 1.161 58.993 58.000 -0.279 0.000 1.260 249 F CB 1.001 39.856 39.000 -0.241 0.000 1.095 249 F HN 0.192 nan 8.300 nan 0.000 0.573 250 G N 4.767 112.985 108.800 -0.971 0.000 2.213 250 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.236 250 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.236 250 G C 1.047 175.737 174.900 -0.350 0.000 0.991 250 G CA 0.266 45.001 45.100 -0.609 0.000 0.629 250 G HN 0.702 nan 8.290 nan 0.000 0.517 251 L N -0.852 120.082 121.223 -0.481 0.000 2.131 251 L HA 0.080 4.417 4.340 -0.004 0.000 0.210 251 L C 1.028 177.471 176.870 -0.711 0.000 1.092 251 L CA 1.149 55.563 54.840 -0.709 0.000 0.759 251 L CB -0.123 41.236 42.059 -1.168 0.000 0.903 251 L HN 0.375 nan 8.230 nan 0.000 0.435 252 Y N -1.908 118.414 120.300 0.037 0.000 2.658 252 Y HA 0.298 4.846 4.550 -0.003 0.000 0.362 252 Y C -1.812 174.221 175.900 0.222 0.000 1.017 252 Y CA -2.785 55.401 58.100 0.143 0.000 1.134 252 Y CB -0.125 38.481 38.460 0.244 0.000 1.144 252 Y HN -0.057 nan 8.280 nan 0.000 0.655 253 P HA -0.071 nan 4.420 nan 0.000 0.230 253 P C 0.759 178.149 177.300 0.151 0.000 1.158 253 P CA 1.362 64.561 63.100 0.165 0.000 0.769 253 P CB 0.537 32.292 31.700 0.091 0.000 0.807 254 D N -1.794 118.711 120.400 0.174 0.000 2.398 254 D HA 0.054 4.691 4.640 -0.004 0.000 0.210 254 D C 0.405 176.789 176.300 0.140 0.000 1.094 254 D CA 0.327 54.395 54.000 0.114 0.000 0.839 254 D CB 0.224 41.069 40.800 0.076 0.000 0.963 254 D HN 0.056 nan 8.370 nan 0.000 0.506 255 S N 0.345 116.196 115.700 0.252 0.000 2.565 255 S HA 0.123 4.591 4.470 -0.004 0.000 0.276 255 S C 0.972 175.697 174.600 0.208 0.000 1.326 255 S CA -0.308 58.017 58.200 0.208 0.000 1.045 255 S CB 1.057 64.463 63.200 0.343 0.000 0.918 255 S HN -0.061 nan 8.310 nan 0.000 0.505 256 K N 3.466 123.904 120.400 0.064 0.000 2.417 256 K HA 0.236 4.554 4.320 -0.004 0.000 0.196 256 K C 0.954 177.596 176.600 0.070 0.000 1.023 256 K CA 0.446 56.778 56.287 0.075 0.000 1.122 256 K CB -0.219 32.295 32.500 0.023 0.000 0.850 256 K HN 0.813 nan 8.250 nan 0.000 0.521 257 I N -5.306 115.222 120.570 -0.069 0.000 4.670 257 I HA 0.218 4.386 4.170 -0.004 0.000 0.339 257 I C 0.483 176.456 176.117 -0.239 0.000 1.310 257 I CA -0.216 60.977 61.300 -0.177 0.000 1.288 257 I CB 0.434 38.276 38.000 -0.264 0.000 1.427 257 I HN -0.208 nan 8.210 nan 0.000 0.494 258 F N 0.730 120.752 119.950 0.120 0.000 2.714 258 F HA 0.322 4.847 4.527 -0.004 0.000 0.294 258 F C 0.707 176.528 175.800 0.035 0.000 1.120 258 F CA -0.240 57.757 58.000 -0.004 0.000 1.398 258 F CB -0.345 38.686 39.000 0.052 0.000 1.120 258 F HN -0.049 nan 8.300 nan 0.000 0.589 259 Y N 0.708 121.049 120.300 0.069 0.000 2.623 259 Y HA 0.378 4.926 4.550 -0.004 0.000 0.341 259 Y C 0.495 176.265 175.900 -0.216 0.000 1.292 259 Y CA 0.057 58.179 58.100 0.038 0.000 1.840 259 Y CB -0.005 38.346 38.460 -0.182 0.000 1.865 259 Y HN -0.207 nan 8.280 nan 0.000 0.440 260 T N 1.510 115.941 114.554 -0.205 0.000 3.128 260 T HA 0.218 4.565 4.350 -0.004 0.000 0.363 260 T C -3.003 171.722 174.700 0.043 0.000 1.610 260 T CA -1.481 60.430 62.100 -0.315 0.000 1.126 260 T CB 1.306 70.175 68.868 0.003 0.000 1.416 260 T HN -0.064 nan 8.240 nan 0.000 0.480 261 P HA 0.158 nan 4.420 nan 0.000 0.268 261 P C 0.360 177.861 177.300 0.336 0.000 1.205 261 P CA -0.138 63.193 63.100 0.386 0.000 0.771 261 P CB 0.099 32.012 31.700 0.355 0.000 0.858 262 Y N 3.465 123.921 120.300 0.260 0.000 2.274 262 Y HA -0.120 4.428 4.550 -0.004 0.000 0.290 262 Y C 2.287 178.359 175.900 0.288 0.000 1.145 262 Y CA 1.047 59.297 58.100 0.248 0.000 1.203 262 Y CB -0.538 37.990 38.460 0.112 0.000 0.984 262 Y HN 0.147 nan 8.280 nan 0.000 0.533 263 R N 0.986 121.033 120.500 -0.755 0.000 2.066 263 R HA -0.017 4.321 4.340 -0.004 0.000 0.232 263 R C -0.657 175.628 176.300 -0.025 0.000 1.131 263 R CA 1.555 57.290 56.100 -0.608 0.000 0.955 263 R CB -1.170 28.803 30.300 -0.544 0.000 0.851 263 R HN 0.312 nan 8.270 nan 0.000 0.432 264 P HA -0.156 nan 4.420 nan 0.000 0.219 264 P C 0.295 177.579 177.300 -0.027 0.000 1.146 264 P CA 1.298 64.528 63.100 0.217 0.000 0.808 264 P CB -0.007 31.976 31.700 0.471 0.000 0.779 265 Y N -1.969 118.196 120.300 -0.226 0.000 2.231 265 Y HA -0.034 4.513 4.550 -0.004 0.000 0.294 265 Y C 2.277 177.945 175.900 -0.387 0.000 1.120 265 Y CA 0.811 58.626 58.100 -0.475 0.000 1.141 265 Y CB -1.378 36.517 38.460 -0.940 0.000 1.022 265 Y HN -0.096 nan 8.280 nan 0.000 0.523 266 F N 0.703 120.542 119.950 -0.186 0.000 2.126 266 F HA -0.156 4.369 4.527 -0.004 0.000 0.299 266 F C 1.984 177.486 175.800 -0.496 0.000 1.096 266 F CA 1.598 59.452 58.000 -0.243 0.000 1.255 266 F CB -0.500 38.482 39.000 -0.030 0.000 0.997 266 F HN -0.091 nan 8.300 nan 0.000 0.479 267 A N -0.157 121.999 122.820 -1.106 0.000 2.278 267 A HA 0.123 4.440 4.320 -0.004 0.000 0.212 267 A C 2.072 179.057 177.584 -0.999 0.000 1.213 267 A CA 0.669 51.827 52.037 -1.465 0.000 0.840 267 A CB -1.267 16.799 19.000 -1.555 0.000 0.866 267 A HN 0.519 nan 8.150 nan 0.000 0.489 268 S N -1.055 114.220 115.700 -0.708 0.000 2.481 268 S HA 0.035 4.503 4.470 -0.004 0.000 0.231 268 S C 1.777 176.104 174.600 -0.455 0.000 0.996 268 S CA 1.031 58.957 58.200 -0.457 0.000 0.942 268 S CB -0.462 62.454 63.200 -0.473 0.000 0.768 268 S HN 0.524 nan 8.310 nan 0.000 0.520 269 G N 0.552 108.909 108.800 -0.738 0.000 2.464 269 G HA2 0.101 4.059 3.960 -0.004 0.000 0.217 269 G HA3 0.101 4.059 3.960 -0.004 0.000 0.217 269 G C 0.921 175.480 174.900 -0.569 0.000 1.138 269 G CA 0.423 45.144 45.100 -0.633 0.000 0.793 269 G HN 0.515 nan 8.290 nan 0.000 0.539 270 F N 2.791 122.448 119.950 -0.489 0.000 2.014 270 F HA -0.109 4.416 4.527 -0.004 0.000 0.295 270 F C 3.141 178.897 175.800 -0.074 0.000 1.145 270 F CA 1.291 59.049 58.000 -0.403 0.000 1.178 270 F CB -1.270 37.485 39.000 -0.408 0.000 0.972 270 F HN 0.202 nan 8.300 nan 0.000 0.476 271 S N 0.690 116.487 115.700 0.162 0.000 2.407 271 S HA -0.288 4.180 4.470 -0.004 0.000 0.235 271 S C 2.180 176.858 174.600 0.130 0.000 1.036 271 S CA 1.096 59.380 58.200 0.141 0.000 1.013 271 S CB -1.396 61.886 63.200 0.136 0.000 0.820 271 S HN 0.397 nan 8.310 nan 0.000 0.476 272 A N 1.944 124.824 122.820 0.100 0.000 1.835 272 A HA 0.009 4.327 4.320 -0.004 0.000 0.215 272 A C 2.482 180.108 177.584 0.070 0.000 1.199 272 A CA 1.799 53.892 52.037 0.094 0.000 0.615 272 A CB -1.333 17.620 19.000 -0.078 0.000 0.838 272 A HN 0.426 nan 8.150 nan 0.000 0.444 273 V N -0.031 119.921 119.914 0.064 0.000 2.282 273 V HA -0.275 3.843 4.120 -0.004 0.000 0.249 273 V C 2.871 179.062 176.094 0.161 0.000 1.057 273 V CA 2.546 64.934 62.300 0.146 0.000 1.032 273 V CB -0.972 31.037 31.823 0.310 0.000 0.645 273 V HN 0.711 nan 8.190 nan 0.000 0.447 274 S N -0.407 115.399 115.700 0.177 0.000 2.370 274 S HA -0.221 4.247 4.470 -0.004 0.000 0.226 274 S C 1.940 176.588 174.600 0.080 0.000 1.033 274 S CA 2.091 60.371 58.200 0.132 0.000 1.011 274 S CB -0.379 62.898 63.200 0.129 0.000 0.852 274 S HN 0.412 nan 8.310 nan 0.000 0.457 275 L N 1.800 123.070 121.223 0.079 0.000 2.056 275 L HA 0.164 4.501 4.340 -0.004 0.000 0.207 275 L C 2.410 179.318 176.870 0.064 0.000 1.078 275 L CA 2.240 57.116 54.840 0.061 0.000 0.749 275 L CB -1.525 40.580 42.059 0.077 0.000 0.901 275 L HN 0.380 nan 8.230 nan 0.000 0.433 276 G N -0.142 108.701 108.800 0.071 0.000 2.469 276 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.219 276 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.219 276 G C 1.646 176.580 174.900 0.056 0.000 1.150 276 G CA 1.333 46.467 45.100 0.058 0.000 0.763 276 G HN 0.490 nan 8.290 nan 0.000 0.561 277 I N 1.273 121.883 120.570 0.067 0.000 2.252 277 I HA -0.140 4.027 4.170 -0.004 0.000 0.245 277 I C 3.299 179.447 176.117 0.052 0.000 1.102 277 I CA 0.928 62.267 61.300 0.064 0.000 1.385 277 I CB -0.255 37.789 38.000 0.073 0.000 1.064 277 I HN 0.245 nan 8.210 nan 0.000 0.414 278 A N 0.674 123.518 122.820 0.041 0.000 1.877 278 A HA -0.221 4.097 4.320 -0.004 0.000 0.216 278 A C 2.217 179.820 177.584 0.031 0.000 1.186 278 A CA 1.701 53.754 52.037 0.027 0.000 0.620 278 A CB -0.600 18.405 19.000 0.008 0.000 0.822 278 A HN 0.461 nan 8.150 nan 0.000 0.443 279 E N -0.969 119.255 120.200 0.040 0.000 2.150 279 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 279 E C 2.239 178.864 176.600 0.043 0.000 0.985 279 E CA 1.214 57.642 56.400 0.047 0.000 0.814 279 E CB -0.147 29.591 29.700 0.064 0.000 0.752 279 E HN 0.478 nan 8.360 nan 0.000 0.466 280 R N 1.242 121.766 120.500 0.040 0.000 2.073 280 R HA -0.088 4.249 4.340 -0.004 0.000 0.229 280 R C 2.149 178.480 176.300 0.052 0.000 1.120 280 R CA 1.242 57.365 56.100 0.037 0.000 0.967 280 R CB -0.491 29.830 30.300 0.035 0.000 0.862 280 R HN 0.106 nan 8.270 nan 0.000 0.436 281 M N 0.089 119.724 119.600 0.059 0.000 2.073 281 M HA -0.126 4.352 4.480 -0.004 0.000 0.258 281 M C 1.824 178.182 176.300 0.098 0.000 1.070 281 M CA 1.849 57.197 55.300 0.079 0.000 1.103 281 M CB -0.290 32.349 32.600 0.066 0.000 1.321 281 M HN 0.261 nan 8.290 nan 0.000 0.405 282 I N -0.284 120.321 120.570 0.059 0.000 2.208 282 I HA -0.290 3.878 4.170 -0.004 0.000 0.245 282 I C 2.250 178.429 176.117 0.103 0.000 1.097 282 I CA 1.184 62.519 61.300 0.059 0.000 1.363 282 I CB -0.783 37.228 38.000 0.018 0.000 1.051 282 I HN 0.312 nan 8.210 nan 0.000 0.413 283 E N 0.981 121.225 120.200 0.072 0.000 2.077 283 E HA -0.181 4.166 4.350 -0.004 0.000 0.193 283 E C 2.335 178.976 176.600 0.069 0.000 0.989 283 E CA 1.526 57.961 56.400 0.059 0.000 0.800 283 E CB -0.348 29.368 29.700 0.026 0.000 0.746 283 E HN 0.516 nan 8.360 nan 0.000 0.452 284 A N 0.583 123.450 122.820 0.079 0.000 1.898 284 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 284 A C 2.132 179.762 177.584 0.076 0.000 1.181 284 A CA 1.072 53.146 52.037 0.061 0.000 0.620 284 A CB -0.835 18.198 19.000 0.057 0.000 0.819 284 A HN 0.266 nan 8.150 nan 0.000 0.442 285 F N 0.885 120.826 119.950 -0.015 0.000 2.069 285 F HA -0.197 4.327 4.527 -0.004 0.000 0.298 285 F C 2.250 178.040 175.800 -0.017 0.000 1.113 285 F CA 2.271 60.260 58.000 -0.019 0.000 1.214 285 F CB -0.114 38.876 39.000 -0.015 0.000 0.978 285 F HN 0.101 nan 8.300 nan 0.000 0.474 286 K N 0.068 120.611 120.400 0.238 0.000 2.113 286 K HA -0.233 4.085 4.320 -0.004 0.000 0.208 286 K C 1.949 178.542 176.600 -0.012 0.000 1.047 286 K CA 2.076 58.436 56.287 0.120 0.000 0.928 286 K CB -0.338 32.230 32.500 0.115 0.000 0.716 286 K HN 0.454 nan 8.250 nan 0.000 0.446 287 E N 0.743 120.931 120.200 -0.020 0.000 2.028 287 E HA -0.177 4.170 4.350 -0.004 0.000 0.191 287 E C 1.921 178.467 176.600 -0.091 0.000 0.988 287 E CA 1.277 57.651 56.400 -0.043 0.000 0.799 287 E CB 0.057 29.740 29.700 -0.030 0.000 0.755 287 E HN 0.095 nan 8.360 nan 0.000 0.447 288 K N 0.350 120.666 120.400 -0.140 0.000 2.283 288 K HA -0.138 4.179 4.320 -0.004 0.000 0.202 288 K C 2.026 178.473 176.600 -0.254 0.000 1.048 288 K CA 0.703 56.878 56.287 -0.186 0.000 0.948 288 K CB 0.082 32.457 32.500 -0.208 0.000 0.742 288 K HN -0.070 nan 8.250 nan 0.000 0.458 289 Q N 0.759 120.361 119.800 -0.330 0.000 2.083 289 Q HA -0.022 4.315 4.340 -0.004 0.000 0.198 289 Q C 1.489 177.398 176.000 -0.152 0.000 0.969 289 Q CA 1.394 57.003 55.803 -0.322 0.000 0.838 289 Q CB 0.117 28.649 28.738 -0.343 0.000 0.900 289 Q HN 0.166 nan 8.270 nan 0.000 0.436 290 R N 0.406 120.847 120.500 -0.099 0.000 2.159 290 R HA -0.226 4.112 4.340 -0.004 0.000 0.249 290 R C 1.377 177.645 176.300 -0.053 0.000 1.136 290 R CA 1.854 57.920 56.100 -0.056 0.000 0.951 290 R CB -0.888 29.387 30.300 -0.042 0.000 0.876 290 R HN 0.498 nan 8.270 nan 0.000 0.440 291 N N 0.317 118.978 118.700 -0.064 0.000 2.282 291 N HA -0.014 4.723 4.740 -0.004 0.000 0.185 291 N C 0.411 175.888 175.510 -0.055 0.000 1.099 291 N CA -0.253 52.767 53.050 -0.051 0.000 0.878 291 N CB -0.151 38.309 38.487 -0.046 0.000 0.993 291 N HN -0.039 nan 8.380 nan 0.000 0.481 292 R N 1.766 122.220 120.500 -0.077 0.000 2.481 292 R HA 0.040 4.377 4.340 -0.004 0.000 0.291 292 R C -0.470 175.797 176.300 -0.054 0.000 0.934 292 R CA 0.111 56.164 56.100 -0.079 0.000 1.116 292 R CB -0.018 30.216 30.300 -0.109 0.000 0.895 292 R HN 0.160 nan 8.270 nan 0.000 0.410 293 V N 2.899 122.784 119.914 -0.049 0.000 2.581 293 V HA 0.581 4.698 4.120 -0.004 0.000 0.303 293 V C 0.033 176.102 176.094 -0.043 0.000 1.041 293 V CA -1.211 61.068 62.300 -0.035 0.000 0.907 293 V CB 1.867 33.675 31.823 -0.024 0.000 0.994 293 V HN 0.682 nan 8.190 nan 0.000 0.442 294 R N 2.944 123.426 120.500 -0.031 0.000 2.502 294 R HA 0.194 4.532 4.340 -0.004 0.000 0.292 294 R C 1.470 177.740 176.300 -0.050 0.000 0.998 294 R CA 0.680 56.756 56.100 -0.041 0.000 1.056 294 R CB 0.921 31.221 30.300 0.001 0.000 0.939 294 R HN 1.077 nan 8.270 nan 0.000 0.411 295 A N 4.521 127.262 122.820 -0.132 0.000 1.940 295 A HA -0.198 4.119 4.320 -0.004 0.000 0.219 295 A C 1.241 178.822 177.584 -0.006 0.000 1.176 295 A CA 1.368 53.320 52.037 -0.142 0.000 0.631 295 A CB -0.317 18.500 19.000 -0.305 0.000 0.814 295 A HN 0.691 nan 8.150 nan 0.000 0.446 296 Y N 0.306 120.604 120.300 -0.002 0.000 2.205 296 Y HA -0.034 4.514 4.550 -0.004 0.000 0.292 296 Y C 3.027 178.926 175.900 -0.002 0.000 1.119 296 Y CA 1.427 59.526 58.100 -0.002 0.000 1.117 296 Y CB -1.180 37.279 38.460 -0.001 0.000 1.037 296 Y HN 0.419 nan 8.280 nan 0.000 0.510 297 T N -3.194 111.470 114.554 0.182 0.000 3.100 297 T HA 0.288 4.636 4.350 -0.004 0.000 0.253 297 T C 1.547 176.282 174.700 0.058 0.000 1.118 297 T CA 0.512 62.669 62.100 0.095 0.000 1.058 297 T CB -0.456 68.458 68.868 0.077 0.000 0.953 297 T HN 0.500 nan 8.240 nan 0.000 0.515 298 G N 1.270 110.101 108.800 0.051 0.000 2.246 298 G HA2 0.057 4.014 3.960 -0.004 0.000 0.273 298 G HA3 0.057 4.014 3.960 -0.004 0.000 0.273 298 G C 0.052 174.960 174.900 0.015 0.000 1.055 298 G CA -0.199 44.917 45.100 0.026 0.000 0.851 298 G HN 1.163 nan 8.290 nan 0.000 0.500 299 A N -0.083 122.745 122.820 0.013 0.000 2.304 299 A HA 0.710 5.028 4.320 -0.004 0.000 0.323 299 A C 0.391 177.974 177.584 -0.001 0.000 1.195 299 A CA -0.630 51.412 52.037 0.008 0.000 0.826 299 A CB 0.714 19.723 19.000 0.015 0.000 1.184 299 A HN 0.357 nan 8.150 nan 0.000 0.496 300 N N 1.789 120.487 118.700 -0.003 0.000 2.434 300 N HA 0.101 4.839 4.740 -0.004 0.000 0.268 300 N C -0.037 175.469 175.510 -0.007 0.000 1.256 300 N CA 0.432 53.476 53.050 -0.009 0.000 0.914 300 N CB 1.130 39.611 38.487 -0.009 0.000 1.088 300 N HN 0.344 nan 8.380 nan 0.000 0.478 301 V N 2.702 122.608 119.914 -0.014 0.000 3.329 301 V HA 0.170 4.287 4.120 -0.004 0.000 0.317 301 V C 1.596 177.684 176.094 -0.010 0.000 1.495 301 V CA 0.206 62.501 62.300 -0.008 0.000 1.105 301 V CB 0.638 32.456 31.823 -0.008 0.000 0.985 301 V HN 0.766 nan 8.190 nan 0.000 0.475 302 G N 0.212 108.999 108.800 -0.020 0.000 2.448 302 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.218 302 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.218 302 G C 1.053 175.954 174.900 0.001 0.000 1.135 302 G CA 0.636 45.719 45.100 -0.028 0.000 0.784 302 G HN 0.499 nan 8.290 nan 0.000 0.543 303 L N 0.880 122.107 121.223 0.007 0.000 2.872 303 L HA 0.442 4.779 4.340 -0.004 0.000 0.245 303 L C 1.158 178.041 176.870 0.021 0.000 1.211 303 L CA -0.680 54.170 54.840 0.017 0.000 1.013 303 L CB 0.272 42.337 42.059 0.010 0.000 1.326 303 L HN 0.141 nan 8.230 nan 0.000 0.525 304 A N -0.128 122.707 122.820 0.024 0.000 2.425 304 A HA 0.272 4.590 4.320 -0.004 0.000 0.249 304 A C 1.467 179.070 177.584 0.033 0.000 1.084 304 A CA -0.006 52.047 52.037 0.026 0.000 0.781 304 A CB 0.376 19.391 19.000 0.026 0.000 1.019 304 A HN 0.302 nan 8.150 nan 0.000 0.490 305 T N 3.288 117.858 114.554 0.027 0.000 2.653 305 T HA -0.127 4.221 4.350 -0.004 0.000 0.268 305 T C -0.662 174.056 174.700 0.030 0.000 1.035 305 T CA 2.402 64.517 62.100 0.025 0.000 1.154 305 T CB -1.222 67.658 68.868 0.020 0.000 0.862 305 T HN 0.626 nan 8.240 nan 0.000 0.441 306 P HA -0.020 nan 4.420 nan 0.000 0.214 306 P C 1.670 178.998 177.300 0.047 0.000 1.163 306 P CA 1.403 64.524 63.100 0.035 0.000 0.883 306 P CB -0.301 31.421 31.700 0.037 0.000 0.788 307 A N -0.314 122.552 122.820 0.076 0.000 1.892 307 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 307 A C 2.272 179.916 177.584 0.101 0.000 1.188 307 A CA 1.812 53.929 52.037 0.132 0.000 0.631 307 A CB -1.779 17.322 19.000 0.169 0.000 0.822 307 A HN 0.100 nan 8.150 nan 0.000 0.447 308 L N -1.376 119.889 121.223 0.070 0.000 2.012 308 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 308 L C 2.921 179.801 176.870 0.017 0.000 1.073 308 L CA 1.937 56.804 54.840 0.045 0.000 0.748 308 L CB -0.609 41.469 42.059 0.031 0.000 0.891 308 L HN 0.441 nan 8.230 nan 0.000 0.431 309 M N -0.964 118.645 119.600 0.015 0.000 2.213 309 M HA -0.173 4.305 4.480 -0.004 0.000 0.263 309 M C 2.426 178.717 176.300 -0.016 0.000 1.062 309 M CA 1.598 56.901 55.300 0.004 0.000 1.105 309 M CB -0.362 32.244 32.600 0.011 0.000 1.385 309 M HN 0.167 nan 8.290 nan 0.000 0.417 310 R N 0.441 120.921 120.500 -0.034 0.000 2.066 310 R HA -0.033 4.305 4.340 -0.004 0.000 0.232 310 R C 2.100 178.315 176.300 -0.142 0.000 1.131 310 R CA 1.268 57.313 56.100 -0.092 0.000 0.955 310 R CB -0.513 29.709 30.300 -0.130 0.000 0.851 310 R HN 0.319 nan 8.270 nan 0.000 0.432 311 I N 1.080 121.575 120.570 -0.125 0.000 2.118 311 I HA -0.337 3.830 4.170 -0.004 0.000 0.241 311 I C 2.697 178.759 176.117 -0.093 0.000 1.070 311 I CA 1.578 62.813 61.300 -0.108 0.000 1.327 311 I CB -0.500 37.504 38.000 0.006 0.000 1.034 311 I HN 0.205 nan 8.210 nan 0.000 0.405 312 A N 0.001 122.776 122.820 -0.075 0.000 1.873 312 A HA -0.316 4.002 4.320 -0.004 0.000 0.218 312 A C 2.367 179.890 177.584 -0.102 0.000 1.193 312 A CA 2.317 54.283 52.037 -0.117 0.000 0.629 312 A CB -0.774 18.188 19.000 -0.065 0.000 0.826 312 A HN 0.528 nan 8.150 nan 0.000 0.447 313 E N -0.793 119.396 120.200 -0.018 0.000 2.158 313 E HA -0.077 4.270 4.350 -0.004 0.000 0.191 313 E C 2.139 178.744 176.600 0.010 0.000 0.982 313 E CA 0.896 57.326 56.400 0.049 0.000 0.823 313 E CB -0.009 29.711 29.700 0.033 0.000 0.766 313 E HN 0.543 nan 8.360 nan 0.000 0.468 314 S N -0.239 115.429 115.700 -0.053 0.000 2.383 314 S HA -0.102 4.365 4.470 -0.004 0.000 0.227 314 S C 1.915 176.486 174.600 -0.048 0.000 1.026 314 S CA 1.346 59.508 58.200 -0.064 0.000 0.981 314 S CB -0.183 62.946 63.200 -0.118 0.000 0.818 314 S HN 0.331 nan 8.310 nan 0.000 0.472 315 T N 0.899 115.408 114.554 -0.076 0.000 2.652 315 T HA -0.139 4.209 4.350 -0.004 0.000 0.267 315 T C 1.487 176.155 174.700 -0.053 0.000 1.039 315 T CA 1.669 63.718 62.100 -0.085 0.000 1.153 315 T CB -0.475 68.303 68.868 -0.150 0.000 0.863 315 T HN 0.556 nan 8.240 nan 0.000 0.428 316 H N 0.409 119.453 119.070 -0.044 0.000 2.319 316 H HA -0.104 4.449 4.556 -0.004 0.000 0.299 316 H C 2.700 178.004 175.328 -0.040 0.000 1.092 316 H CA 1.699 57.717 56.048 -0.050 0.000 1.302 316 H CB -0.002 29.726 29.762 -0.056 0.000 1.373 316 H HN 0.338 nan 8.280 nan 0.000 0.497 317 Q N 0.422 120.274 119.800 0.087 0.000 2.061 317 Q HA -0.171 4.167 4.340 -0.004 0.000 0.204 317 Q C 2.537 178.537 176.000 0.000 0.000 0.984 317 Q CA 2.103 57.917 55.803 0.018 0.000 0.846 317 Q CB -0.042 28.683 28.738 -0.022 0.000 0.902 317 Q HN 0.471 nan 8.270 nan 0.000 0.421 318 V N -1.418 118.496 119.914 -0.001 0.000 2.548 318 V HA -0.024 4.093 4.120 -0.004 0.000 0.249 318 V C 2.004 178.106 176.094 0.013 0.000 1.055 318 V CA 1.638 63.934 62.300 -0.007 0.000 1.065 318 V CB -0.785 31.035 31.823 -0.007 0.000 0.681 318 V HN 0.388 nan 8.190 nan 0.000 0.462 319 A N 0.834 123.680 122.820 0.042 0.000 1.908 319 A HA -0.024 4.294 4.320 -0.004 0.000 0.218 319 A C 2.555 180.178 177.584 0.065 0.000 1.181 319 A CA 2.585 54.669 52.037 0.078 0.000 0.627 319 A CB -1.230 17.841 19.000 0.119 0.000 0.818 319 A HN 1.067 nan 8.150 nan 0.000 0.445 320 A N -0.177 122.673 122.820 0.051 0.000 1.902 320 A HA 0.141 4.459 4.320 -0.004 0.000 0.217 320 A C 2.533 180.119 177.584 0.003 0.000 1.181 320 A CA 2.227 54.283 52.037 0.032 0.000 0.623 320 A CB -1.103 17.913 19.000 0.028 0.000 0.818 320 A HN 1.099 nan 8.150 nan 0.000 0.443 321 A N -0.072 122.736 122.820 -0.020 0.000 1.865 321 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 321 A C 2.261 179.787 177.584 -0.096 0.000 1.191 321 A CA 2.039 54.042 52.037 -0.055 0.000 0.623 321 A CB -0.611 18.345 19.000 -0.073 0.000 0.826 321 A HN 0.589 nan 8.150 nan 0.000 0.444 322 R N -0.298 120.155 120.500 -0.077 0.000 2.103 322 R HA -0.160 4.178 4.340 -0.004 0.000 0.242 322 R C 2.230 178.434 176.300 -0.161 0.000 1.142 322 R CA 1.727 57.756 56.100 -0.119 0.000 0.960 322 R CB -0.489 29.790 30.300 -0.036 0.000 0.858 322 R HN 0.438 nan 8.270 nan 0.000 0.439 323 A N 0.980 123.752 122.820 -0.079 0.000 1.940 323 A HA -0.171 4.146 4.320 -0.004 0.000 0.219 323 A C 2.059 179.565 177.584 -0.129 0.000 1.176 323 A CA 1.437 53.429 52.037 -0.074 0.000 0.631 323 A CB -0.547 18.453 19.000 -0.001 0.000 0.814 323 A HN 0.434 nan 8.150 nan 0.000 0.446 324 L N -0.622 120.524 121.223 -0.128 0.000 2.072 324 L HA 0.024 4.362 4.340 -0.004 0.000 0.205 324 L C 2.207 178.919 176.870 -0.263 0.000 1.079 324 L CA 1.420 56.187 54.840 -0.123 0.000 0.752 324 L CB -0.310 41.732 42.059 -0.028 0.000 0.906 324 L HN 0.370 nan 8.230 nan 0.000 0.436 325 L N -0.739 120.217 121.223 -0.445 0.000 2.093 325 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 325 L C 2.497 178.606 176.870 -1.269 0.000 1.085 325 L CA 1.274 55.546 54.840 -0.947 0.000 0.755 325 L CB -0.559 40.824 42.059 -1.127 0.000 0.904 325 L HN 0.329 nan 8.230 nan 0.000 0.435 326 E N 0.141 119.884 120.200 -0.762 0.000 2.077 326 E HA -0.269 4.078 4.350 -0.004 0.000 0.193 326 E C 2.129 178.634 176.600 -0.158 0.000 0.989 326 E CA 1.118 57.310 56.400 -0.346 0.000 0.800 326 E CB -0.003 29.621 29.700 -0.127 0.000 0.746 326 E HN 0.330 nan 8.360 nan 0.000 0.452 327 K N 0.527 120.827 120.400 -0.167 0.000 2.057 327 K HA -0.122 4.195 4.320 -0.004 0.000 0.206 327 K C 2.112 178.692 176.600 -0.034 0.000 1.050 327 K CA 1.587 57.834 56.287 -0.067 0.000 0.935 327 K CB -0.008 32.455 32.500 -0.061 0.000 0.715 327 K HN -0.015 nan 8.250 nan 0.000 0.439 328 T N 0.486 114.971 114.554 -0.116 0.000 2.746 328 T HA -0.145 4.202 4.350 -0.004 0.000 0.267 328 T C 1.364 176.115 174.700 0.085 0.000 1.039 328 T CA 1.373 63.457 62.100 -0.025 0.000 1.142 328 T CB -0.206 68.612 68.868 -0.083 0.000 0.866 328 T HN 0.369 nan 8.240 nan 0.000 0.444 329 W N 1.616 122.864 121.300 -0.086 0.000 2.355 329 W HA 0.017 4.674 4.660 -0.004 0.000 0.309 329 W C 2.420 178.898 176.519 -0.069 0.000 1.206 329 W CA 0.624 57.856 57.345 -0.187 0.000 1.284 329 W CB -1.346 27.989 29.460 -0.208 0.000 1.145 329 W HN 0.325 nan 8.180 nan 0.000 0.502 330 E N 0.870 121.191 120.200 0.200 0.000 2.130 330 E HA -0.248 4.100 4.350 -0.004 0.000 0.196 330 E C 1.681 178.384 176.600 0.172 0.000 0.998 330 E CA 2.084 58.572 56.400 0.147 0.000 0.806 330 E CB -0.507 29.255 29.700 0.103 0.000 0.738 330 E HN 0.026 nan 8.360 nan 0.000 0.459 331 D N -1.330 119.188 120.400 0.196 0.000 2.144 331 D HA -0.139 4.499 4.640 -0.004 0.000 0.200 331 D C 1.533 178.027 176.300 0.323 0.000 0.978 331 D CA 1.165 55.355 54.000 0.317 0.000 0.833 331 D CB -0.168 40.864 40.800 0.388 0.000 0.961 331 D HN 0.357 nan 8.370 nan 0.000 0.470 332 H N -0.402 118.558 119.070 -0.184 0.000 2.353 332 H HA 0.024 4.578 4.556 -0.004 0.000 0.300 332 H C 2.133 177.469 175.328 0.012 0.000 1.090 332 H CA 1.575 57.365 56.048 -0.431 0.000 1.327 332 H CB 0.007 29.370 29.762 -0.666 0.000 1.383 332 H HN -0.004 nan 8.280 nan 0.000 0.508 333 R N 0.536 121.139 120.500 0.172 0.000 2.070 333 R HA -0.115 4.223 4.340 -0.004 0.000 0.232 333 R C 2.177 178.585 176.300 0.179 0.000 1.138 333 R CA 1.673 57.865 56.100 0.153 0.000 0.936 333 R CB -0.422 29.937 30.300 0.099 0.000 0.839 333 R HN 0.261 nan 8.270 nan 0.000 0.429 334 I N 0.185 120.866 120.570 0.185 0.000 2.145 334 I HA -0.366 3.802 4.170 -0.004 0.000 0.244 334 I C 2.225 178.445 176.117 0.173 0.000 1.075 334 I CA 1.909 63.302 61.300 0.155 0.000 1.332 334 I CB -0.392 37.696 38.000 0.147 0.000 1.033 334 I HN 0.362 nan 8.210 nan 0.000 0.410 335 H N 0.116 119.312 119.070 0.209 0.000 2.290 335 H HA -0.124 4.429 4.556 -0.004 0.000 0.298 335 H C 2.273 177.721 175.328 0.201 0.000 1.087 335 H CA 1.844 58.035 56.048 0.238 0.000 1.291 335 H CB -0.821 29.190 29.762 0.416 0.000 1.369 335 H HN 0.355 nan 8.280 nan 0.000 0.492 336 G N 0.415 109.419 108.800 0.340 0.000 2.491 336 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.218 336 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.218 336 G C 1.780 176.804 174.900 0.206 0.000 1.180 336 G CA 1.002 46.261 45.100 0.266 0.000 0.774 336 G HN 0.316 nan 8.290 nan 0.000 0.562 337 L N 0.490 121.788 121.223 0.125 0.000 1.997 337 L HA -0.166 4.172 4.340 -0.004 0.000 0.216 337 L C 2.224 179.055 176.870 -0.066 0.000 1.074 337 L CA 1.471 56.323 54.840 0.020 0.000 0.763 337 L CB -0.299 41.766 42.059 0.011 0.000 0.890 337 L HN 0.219 nan 8.230 nan 0.000 0.434 338 N N -0.953 117.745 118.700 -0.004 0.000 2.449 338 N HA -0.064 4.673 4.740 -0.004 0.000 0.191 338 N C -0.135 175.413 175.510 0.063 0.000 1.161 338 N CA 0.332 53.361 53.050 -0.035 0.000 0.863 338 N CB -0.272 38.203 38.487 -0.020 0.000 0.980 338 N HN 0.452 nan 8.380 nan 0.000 0.458 339 H N -0.752 118.342 119.070 0.040 0.000 2.741 339 H HA -0.196 4.358 4.556 -0.004 0.000 0.305 339 H C -0.048 175.424 175.328 0.240 0.000 1.169 339 H CA 0.210 56.327 56.048 0.114 0.000 1.144 339 H CB -1.053 28.660 29.762 -0.082 0.000 1.397 339 H HN 0.330 nan 8.280 nan 0.000 0.409 340 Q N 0.889 120.866 119.800 0.294 0.000 2.333 340 Q HA 0.245 4.582 4.340 -0.004 0.000 0.265 340 Q C -0.860 175.323 176.000 0.305 0.000 0.989 340 Q CA -0.782 55.187 55.803 0.276 0.000 0.842 340 Q CB 0.932 29.742 28.738 0.120 0.000 1.262 340 Q HN 0.245 nan 8.270 nan 0.000 0.451 341 Y N 4.834 125.300 120.300 0.276 0.000 2.359 341 Y HA 0.198 4.746 4.550 -0.003 0.000 0.330 341 Y C -1.590 174.414 175.900 0.173 0.000 1.143 341 Y CA -1.268 56.967 58.100 0.225 0.000 1.318 341 Y CB 0.420 38.968 38.460 0.146 0.000 1.234 341 Y HN 0.529 nan 8.280 nan 0.000 0.522 342 P HA 0.057 nan 4.420 nan 0.000 0.274 342 P C -0.802 176.462 177.300 -0.060 0.000 1.237 342 P CA -0.490 62.534 63.100 -0.126 0.000 0.793 342 P CB 1.014 32.175 31.700 -0.898 0.000 0.977 343 N N 0.993 119.656 118.700 -0.062 0.000 2.413 343 N HA 0.079 4.816 4.740 -0.004 0.000 0.266 343 N C 0.827 176.280 175.510 -0.095 0.000 1.238 343 N CA -0.646 52.378 53.050 -0.043 0.000 0.972 343 N CB 0.803 39.286 38.487 -0.006 0.000 1.210 343 N HN 0.162 nan 8.380 nan 0.000 0.547 344 K N 0.711 121.076 120.400 -0.059 0.000 2.034 344 K HA -0.260 4.058 4.320 -0.004 0.000 0.214 344 K C 1.722 178.266 176.600 -0.092 0.000 1.051 344 K CA 1.732 57.978 56.287 -0.067 0.000 0.931 344 K CB -0.614 31.858 32.500 -0.046 0.000 0.715 344 K HN 0.743 nan 8.250 nan 0.000 0.446 345 E N 0.224 120.388 120.200 -0.060 0.000 2.017 345 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 345 E C 2.043 178.653 176.600 0.016 0.000 0.997 345 E CA 1.996 58.382 56.400 -0.023 0.000 0.804 345 E CB -0.145 29.593 29.700 0.062 0.000 0.757 345 E HN 0.357 nan 8.360 nan 0.000 0.448 346 T N 0.227 114.747 114.554 -0.057 0.000 2.759 346 T HA -0.187 4.160 4.350 -0.004 0.000 0.269 346 T C 1.931 176.329 174.700 -0.503 0.000 1.042 346 T CA 1.271 63.232 62.100 -0.232 0.000 1.140 346 T CB -0.289 68.330 68.868 -0.415 0.000 0.864 346 T HN 0.147 nan 8.240 nan 0.000 0.455 347 L N 1.641 122.592 121.223 -0.453 0.000 2.046 347 L HA 0.213 4.550 4.340 -0.004 0.000 0.208 347 L C 2.939 179.750 176.870 -0.098 0.000 1.077 347 L CA 1.952 56.594 54.840 -0.329 0.000 0.747 347 L CB -1.752 40.192 42.059 -0.193 0.000 0.896 347 L HN 0.457 nan 8.230 nan 0.000 0.432 348 A N -1.312 121.433 122.820 -0.124 0.000 1.908 348 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 348 A C 2.219 179.728 177.584 -0.124 0.000 1.181 348 A CA 1.859 53.800 52.037 -0.159 0.000 0.627 348 A CB -1.003 17.823 19.000 -0.289 0.000 0.818 348 A HN 0.437 nan 8.150 nan 0.000 0.445 349 F N -2.141 117.813 119.950 0.007 0.000 2.186 349 F HA -0.172 4.353 4.527 -0.004 0.000 0.299 349 F C 2.095 178.055 175.800 0.268 0.000 1.090 349 F CA 0.817 58.877 58.000 0.100 0.000 1.307 349 F CB -0.232 38.820 39.000 0.088 0.000 1.019 349 F HN 0.322 nan 8.300 nan 0.000 0.489 350 W N 0.394 121.805 121.300 0.187 0.000 2.402 350 W HA -0.069 4.590 4.660 -0.003 0.000 0.286 350 W C 2.558 179.192 176.519 0.192 0.000 1.221 350 W CA 0.750 58.197 57.345 0.169 0.000 1.257 350 W CB -1.056 28.417 29.460 0.022 0.000 1.120 350 W HN -0.054 nan 8.180 nan 0.000 0.551 351 R N 0.628 121.334 120.500 0.343 0.000 2.115 351 R HA -0.100 4.238 4.340 -0.004 0.000 0.226 351 R C 2.087 178.416 176.300 0.049 0.000 1.100 351 R CA 2.394 58.601 56.100 0.179 0.000 0.980 351 R CB -0.604 29.735 30.300 0.065 0.000 0.875 351 R HN 0.153 nan 8.270 nan 0.000 0.445 352 T N -4.108 110.507 114.554 0.101 0.000 2.987 352 T HA 0.175 4.523 4.350 -0.004 0.000 0.248 352 T C 1.348 176.175 174.700 0.211 0.000 0.997 352 T CA 0.298 62.442 62.100 0.074 0.000 1.013 352 T CB -0.375 68.479 68.868 -0.022 0.000 1.077 352 T HN 0.274 nan 8.240 nan 0.000 0.483 353 N N 2.237 121.097 118.700 0.266 0.000 2.132 353 N HA -0.255 4.483 4.740 -0.004 0.000 0.191 353 N C 2.002 177.648 175.510 0.226 0.000 1.015 353 N CA 1.791 55.004 53.050 0.271 0.000 0.864 353 N CB -0.265 38.367 38.487 0.242 0.000 1.006 353 N HN 0.688 nan 8.380 nan 0.000 0.430 354 Q N 0.890 120.808 119.800 0.197 0.000 2.170 354 Q HA -0.012 4.325 4.340 -0.004 0.000 0.203 354 Q C 1.886 177.997 176.000 0.185 0.000 0.976 354 Q CA 1.642 57.544 55.803 0.166 0.000 0.858 354 Q CB -0.283 28.579 28.738 0.208 0.000 0.907 354 Q HN 0.289 nan 8.270 nan 0.000 0.433 355 A N -0.289 122.670 122.820 0.231 0.000 1.968 355 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 355 A C 1.883 179.639 177.584 0.288 0.000 1.169 355 A CA 1.055 53.258 52.037 0.277 0.000 0.638 355 A CB -0.775 18.417 19.000 0.321 0.000 0.812 355 A HN 0.506 nan 8.150 nan 0.000 0.446 356 Y N 0.511 120.913 120.300 0.169 0.000 2.314 356 Y HA 0.071 4.618 4.550 -0.004 0.000 0.293 356 Y C 2.569 178.431 175.900 -0.064 0.000 1.129 356 Y CA 0.631 58.704 58.100 -0.044 0.000 1.201 356 Y CB -0.418 38.063 38.460 0.036 0.000 0.999 356 Y HN 0.306 nan 8.280 nan 0.000 0.541 357 A N -0.696 122.146 122.820 0.037 0.000 1.877 357 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 357 A C 2.372 179.894 177.584 -0.103 0.000 1.186 357 A CA 1.931 53.929 52.037 -0.064 0.000 0.620 357 A CB -1.337 17.649 19.000 -0.024 0.000 0.822 357 A HN 0.270 nan 8.150 nan 0.000 0.443 358 V N 0.459 120.355 119.914 -0.029 0.000 2.282 358 V HA -0.343 3.775 4.120 -0.004 0.000 0.249 358 V C 2.603 178.629 176.094 -0.112 0.000 1.057 358 V CA 2.639 64.926 62.300 -0.022 0.000 1.032 358 V CB -0.682 31.178 31.823 0.062 0.000 0.645 358 V HN 0.752 nan 8.190 nan 0.000 0.447 359 K N -0.480 119.807 120.400 -0.190 0.000 2.026 359 K HA -0.207 4.111 4.320 -0.004 0.000 0.208 359 K C 2.167 178.574 176.600 -0.322 0.000 1.048 359 K CA 1.987 58.105 56.287 -0.282 0.000 0.929 359 K CB -0.228 32.006 32.500 -0.443 0.000 0.713 359 K HN 0.384 nan 8.250 nan 0.000 0.439 360 M N 0.181 119.526 119.600 -0.425 0.000 2.159 360 M HA -0.200 4.277 4.480 -0.004 0.000 0.263 360 M C 2.466 178.652 176.300 -0.190 0.000 1.063 360 M CA 1.293 56.392 55.300 -0.335 0.000 1.110 360 M CB -0.288 32.095 32.600 -0.361 0.000 1.374 360 M HN 0.291 nan 8.290 nan 0.000 0.411 361 C N 0.291 119.499 119.300 -0.154 0.000 2.425 361 C HA -0.112 4.346 4.460 -0.004 0.000 0.277 361 C C 2.613 177.543 174.990 -0.100 0.000 1.280 361 C CA 0.702 59.663 59.018 -0.095 0.000 1.744 361 C CB -0.882 26.822 27.740 -0.059 0.000 1.989 361 C HN 0.515 nan 8.230 nan 0.000 0.491 362 I N 0.275 120.756 120.570 -0.147 0.000 2.353 362 I HA -0.148 4.020 4.170 -0.004 0.000 0.248 362 I C 2.560 178.602 176.117 -0.126 0.000 1.119 362 I CA 1.291 62.469 61.300 -0.203 0.000 1.417 362 I CB -0.542 37.258 38.000 -0.332 0.000 1.078 362 I HN 0.389 nan 8.210 nan 0.000 0.421 363 E N 0.976 121.108 120.200 -0.114 0.000 2.085 363 E HA -0.258 4.090 4.350 -0.004 0.000 0.194 363 E C 2.332 178.907 176.600 -0.042 0.000 0.994 363 E CA 1.440 57.801 56.400 -0.065 0.000 0.801 363 E CB -0.111 29.534 29.700 -0.091 0.000 0.743 363 E HN 0.525 nan 8.360 nan 0.000 0.453 364 A N 0.492 123.275 122.820 -0.060 0.000 1.930 364 A HA -0.115 4.202 4.320 -0.004 0.000 0.217 364 A C 2.425 179.985 177.584 -0.040 0.000 1.175 364 A CA 0.951 52.956 52.037 -0.053 0.000 0.627 364 A CB -0.480 18.487 19.000 -0.055 0.000 0.815 364 A HN 0.125 nan 8.150 nan 0.000 0.443 365 V N 0.637 120.546 119.914 -0.007 0.000 2.295 365 V HA -0.258 3.860 4.120 -0.004 0.000 0.246 365 V C 2.212 178.380 176.094 0.124 0.000 1.049 365 V CA 2.413 64.748 62.300 0.057 0.000 1.024 365 V CB -0.812 31.062 31.823 0.085 0.000 0.648 365 V HN 0.484 nan 8.190 nan 0.000 0.447 366 D N -0.395 120.103 120.400 0.163 0.000 2.117 366 D HA -0.174 4.463 4.640 -0.004 0.000 0.197 366 D C 2.313 178.665 176.300 0.085 0.000 0.987 366 D CA 1.244 55.379 54.000 0.225 0.000 0.829 366 D CB -0.305 40.639 40.800 0.241 0.000 0.961 366 D HN 0.302 nan 8.370 nan 0.000 0.460 367 R N 0.010 120.520 120.500 0.015 0.000 2.120 367 R HA -0.057 4.281 4.340 -0.004 0.000 0.234 367 R C 2.110 178.339 176.300 -0.118 0.000 1.123 367 R CA 0.805 56.880 56.100 -0.040 0.000 0.975 367 R CB -0.060 30.203 30.300 -0.061 0.000 0.866 367 R HN 0.208 nan 8.270 nan 0.000 0.446 368 L N -0.837 120.278 121.223 -0.179 0.000 2.145 368 L HA -0.014 4.323 4.340 -0.004 0.000 0.201 368 L C 2.387 179.196 176.870 -0.101 0.000 1.075 368 L CA 0.387 54.993 54.840 -0.390 0.000 0.773 368 L CB -0.287 41.431 42.059 -0.568 0.000 0.936 368 L HN 0.202 nan 8.230 nan 0.000 0.451 369 M N 0.607 120.196 119.600 -0.019 0.000 2.267 369 M HA -0.135 4.343 4.480 -0.004 0.000 0.263 369 M C 1.998 178.290 176.300 -0.013 0.000 1.063 369 M CA 1.728 56.990 55.300 -0.062 0.000 1.090 369 M CB -0.403 32.048 32.600 -0.248 0.000 1.392 369 M HN 0.191 nan 8.290 nan 0.000 0.422 370 A N -1.191 121.642 122.820 0.022 0.000 2.167 370 A HA 0.428 4.746 4.320 -0.004 0.000 0.214 370 A C 1.923 179.554 177.584 0.079 0.000 1.151 370 A CA 1.050 53.118 52.037 0.052 0.000 0.735 370 A CB -0.754 18.272 19.000 0.043 0.000 0.802 370 A HN 0.544 nan 8.150 nan 0.000 0.467 371 A N -1.210 121.682 122.820 0.120 0.000 2.430 371 A HA 0.632 4.950 4.320 -0.004 0.000 0.243 371 A C 1.775 179.504 177.584 0.242 0.000 1.254 371 A CA 0.792 52.936 52.037 0.177 0.000 0.914 371 A CB -0.305 18.818 19.000 0.205 0.000 0.998 371 A HN 0.699 nan 8.150 nan 0.000 0.515 372 A N -0.480 122.474 122.820 0.223 0.000 2.067 372 A HA 0.460 4.778 4.320 -0.004 0.000 0.217 372 A C 1.547 179.162 177.584 0.051 0.000 1.156 372 A CA 1.186 53.308 52.037 0.142 0.000 0.683 372 A CB -0.793 18.256 19.000 0.082 0.000 0.808 372 A HN 2.051 nan 8.150 nan 0.000 0.455 373 G N -2.534 106.320 108.800 0.089 0.000 2.814 373 G HA2 0.181 4.138 3.960 -0.004 0.000 0.677 373 G HA3 0.181 4.138 3.960 -0.004 0.000 0.677 373 G C 0.862 175.837 174.900 0.125 0.000 1.429 373 G CA -0.025 45.111 45.100 0.059 0.000 0.868 373 G HN 1.390 nan 8.290 nan 0.000 0.553 374 A N -0.534 122.330 122.820 0.073 0.000 1.978 374 A HA 0.047 4.364 4.320 -0.004 0.000 0.220 374 A C 2.619 180.287 177.584 0.139 0.000 1.170 374 A CA 3.023 55.123 52.037 0.103 0.000 0.636 374 A CB -0.860 18.141 19.000 0.001 0.000 0.810 374 A HN 1.679 nan 8.150 nan 0.000 0.448 375 T N 0.202 114.790 114.554 0.057 0.000 2.881 375 T HA -0.087 4.261 4.350 -0.004 0.000 0.270 375 T C 1.900 176.616 174.700 0.027 0.000 1.068 375 T CA 1.515 63.632 62.100 0.029 0.000 1.131 375 T CB -0.267 68.592 68.868 -0.015 0.000 0.871 375 T HN 0.474 nan 8.240 nan 0.000 0.479 376 S N 0.608 116.317 115.700 0.015 0.000 2.555 376 S HA 0.128 4.596 4.470 -0.004 0.000 0.230 376 S C 0.949 175.407 174.600 -0.236 0.000 0.978 376 S CA 0.415 58.544 58.200 -0.118 0.000 0.934 376 S CB -0.309 62.773 63.200 -0.196 0.000 0.766 376 S HN 0.495 nan 8.310 nan 0.000 0.533 377 F N 0.597 120.523 119.950 -0.040 0.000 2.695 377 F HA 0.343 4.868 4.527 -0.003 0.000 0.303 377 F C 0.730 176.525 175.800 -0.008 0.000 1.091 377 F CA -0.235 57.748 58.000 -0.029 0.000 1.300 377 F CB 0.047 39.019 39.000 -0.048 0.000 1.071 377 F HN 0.094 nan 8.300 nan 0.000 0.578 378 M N 0.594 120.264 119.600 0.116 0.000 2.245 378 M HA -0.003 4.474 4.480 -0.004 0.000 0.330 378 M C 1.156 177.484 176.300 0.048 0.000 1.098 378 M CA 0.264 55.606 55.300 0.070 0.000 1.172 378 M CB 0.270 32.894 32.600 0.040 0.000 1.467 378 M HN 0.028 nan 8.290 nan 0.000 0.454 379 D N 1.461 121.888 120.400 0.044 0.000 2.149 379 D HA -0.160 4.478 4.640 -0.004 0.000 0.198 379 D C 1.232 177.545 176.300 0.023 0.000 0.990 379 D CA 1.396 55.417 54.000 0.035 0.000 0.839 379 D CB -0.219 40.600 40.800 0.032 0.000 0.948 379 D HN 0.633 nan 8.370 nan 0.000 0.460 380 N N -0.261 118.448 118.700 0.016 0.000 2.515 380 N HA -0.075 4.663 4.740 -0.004 0.000 0.191 380 N C -0.208 175.302 175.510 -0.000 0.000 1.182 380 N CA 0.046 53.101 53.050 0.008 0.000 0.879 380 N CB 0.054 38.544 38.487 0.006 0.000 0.984 380 N HN -0.139 nan 8.380 nan 0.000 0.453 381 S N -0.513 115.185 115.700 -0.004 0.000 2.475 381 S HA 0.188 4.655 4.470 -0.004 0.000 0.298 381 S C 0.690 175.280 174.600 -0.017 0.000 1.119 381 S CA -0.737 57.451 58.200 -0.020 0.000 1.085 381 S CB 1.495 64.671 63.200 -0.041 0.000 1.028 381 S HN 0.290 nan 8.310 nan 0.000 0.489 382 E N 3.569 123.761 120.200 -0.014 0.000 2.204 382 E HA -0.072 4.276 4.350 -0.004 0.000 0.194 382 E C 1.406 178.008 176.600 0.003 0.000 0.989 382 E CA 0.824 57.225 56.400 0.002 0.000 0.824 382 E CB -0.049 29.655 29.700 0.006 0.000 0.756 382 E HN 0.793 nan 8.360 nan 0.000 0.477 383 L N 1.079 122.287 121.223 -0.024 0.000 2.017 383 L HA -0.238 4.100 4.340 -0.004 0.000 0.208 383 L C 2.968 179.819 176.870 -0.031 0.000 1.073 383 L CA 1.439 56.263 54.840 -0.026 0.000 0.745 383 L CB -0.832 41.183 42.059 -0.073 0.000 0.894 383 L HN 0.303 nan 8.230 nan 0.000 0.432 384 Q N 1.185 120.918 119.800 -0.112 0.000 2.152 384 Q HA -0.296 4.041 4.340 -0.004 0.000 0.206 384 Q C 2.209 178.261 176.000 0.088 0.000 0.985 384 Q CA 1.998 57.753 55.803 -0.080 0.000 0.863 384 Q CB -0.234 28.447 28.738 -0.096 0.000 0.904 384 Q HN 0.444 nan 8.270 nan 0.000 0.422 385 R N -0.264 120.273 120.500 0.062 0.000 2.090 385 R HA -0.014 4.324 4.340 -0.004 0.000 0.228 385 R C 2.626 178.979 176.300 0.089 0.000 1.110 385 R CA 0.843 56.987 56.100 0.073 0.000 0.973 385 R CB -0.076 30.256 30.300 0.053 0.000 0.869 385 R HN 0.328 nan 8.270 nan 0.000 0.440 386 L N -0.207 121.074 121.223 0.098 0.000 2.072 386 L HA -0.125 4.213 4.340 -0.004 0.000 0.205 386 L C 2.244 179.200 176.870 0.144 0.000 1.079 386 L CA 0.982 55.884 54.840 0.104 0.000 0.752 386 L CB -0.465 41.652 42.059 0.096 0.000 0.906 386 L HN 0.189 nan 8.230 nan 0.000 0.436 387 F N 0.857 120.824 119.950 0.028 0.000 2.102 387 F HA -0.184 4.340 4.527 -0.004 0.000 0.298 387 F C 2.654 178.546 175.800 0.152 0.000 1.105 387 F CA 1.431 59.480 58.000 0.081 0.000 1.239 387 F CB -0.190 38.804 39.000 -0.010 0.000 0.991 387 F HN -0.153 nan 8.300 nan 0.000 0.474 388 R N 0.300 120.788 120.500 -0.020 0.000 2.070 388 R HA -0.160 4.178 4.340 -0.004 0.000 0.233 388 R C 1.902 178.166 176.300 -0.061 0.000 1.137 388 R CA 1.799 57.830 56.100 -0.115 0.000 0.945 388 R CB -0.782 29.530 30.300 0.020 0.000 0.845 388 R HN 0.275 nan 8.270 nan 0.000 0.430 389 D N 0.559 120.961 120.400 0.002 0.000 2.149 389 D HA -0.138 4.500 4.640 -0.004 0.000 0.198 389 D C 1.781 178.091 176.300 0.016 0.000 0.990 389 D CA 1.481 55.491 54.000 0.016 0.000 0.839 389 D CB -0.312 40.517 40.800 0.048 0.000 0.948 389 D HN 0.271 nan 8.370 nan 0.000 0.460 390 A N 0.678 123.500 122.820 0.003 0.000 1.883 390 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 390 A C 1.995 179.515 177.584 -0.107 0.000 1.186 390 A CA 1.450 53.467 52.037 -0.033 0.000 0.624 390 A CB -0.860 18.113 19.000 -0.044 0.000 0.822 390 A HN 0.352 nan 8.150 nan 0.000 0.444 391 H N -1.928 117.037 119.070 -0.175 0.000 2.421 391 H HA -0.116 4.438 4.556 -0.004 0.000 0.298 391 H C 2.060 177.342 175.328 -0.078 0.000 1.087 391 H CA 1.983 57.931 56.048 -0.166 0.000 1.330 391 H CB -0.141 29.435 29.762 -0.309 0.000 1.388 391 H HN 0.544 nan 8.280 nan 0.000 0.526 392 M N 1.126 120.747 119.600 0.034 0.000 2.213 392 M HA -0.136 4.342 4.480 -0.004 0.000 0.263 392 M C 2.445 178.764 176.300 0.031 0.000 1.062 392 M CA 1.794 57.103 55.300 0.016 0.000 1.105 392 M CB -0.458 32.124 32.600 -0.029 0.000 1.385 392 M HN 0.226 nan 8.290 nan 0.000 0.417 393 T N -3.041 111.559 114.554 0.076 0.000 2.915 393 T HA 0.026 4.374 4.350 -0.004 0.000 0.269 393 T C 1.797 176.608 174.700 0.184 0.000 1.071 393 T CA 1.141 63.380 62.100 0.231 0.000 1.132 393 T CB -1.222 67.820 68.868 0.290 0.000 0.878 393 T HN 0.499 nan 8.240 nan 0.000 0.479 394 G N -0.011 108.841 108.800 0.087 0.000 2.985 394 G HA2 0.461 4.419 3.960 -0.004 0.000 0.209 394 G HA3 0.461 4.419 3.960 -0.004 0.000 0.209 394 G C 1.272 176.225 174.900 0.087 0.000 1.165 394 G CA 0.237 45.383 45.100 0.077 0.000 0.776 394 G HN 0.702 nan 8.290 nan 0.000 0.541 395 A N -0.549 122.324 122.820 0.088 0.000 2.348 395 A HA 0.270 4.588 4.320 -0.004 0.000 0.224 395 A C 0.877 178.475 177.584 0.024 0.000 1.227 395 A CA -0.371 51.699 52.037 0.054 0.000 0.885 395 A CB -0.242 18.781 19.000 0.039 0.000 0.933 395 A HN 0.408 nan 8.150 nan 0.000 0.506 396 H N -0.260 118.783 119.070 -0.046 0.000 2.679 396 H HA 0.380 4.934 4.556 -0.004 0.000 0.369 396 H C 1.413 176.693 175.328 -0.080 0.000 1.178 396 H CA 0.497 56.471 56.048 -0.123 0.000 1.419 396 H CB 1.351 30.980 29.762 -0.221 0.000 1.458 396 H HN 0.123 nan 8.280 nan 0.000 0.605 397 A N 4.074 126.783 122.820 -0.184 0.000 2.019 397 A HA -0.221 4.096 4.320 -0.004 0.000 0.219 397 A C 1.911 179.631 177.584 0.226 0.000 1.164 397 A CA 1.232 53.272 52.037 0.004 0.000 0.644 397 A CB -0.702 18.255 19.000 -0.071 0.000 0.805 397 A HN 0.811 nan 8.150 nan 0.000 0.449 398 Y N 0.920 121.423 120.300 0.337 0.000 2.517 398 Y HA -0.031 4.517 4.550 -0.004 0.000 0.281 398 Y C 2.394 178.388 175.900 0.157 0.000 1.125 398 Y CA 1.739 59.979 58.100 0.233 0.000 1.283 398 Y CB 0.174 38.793 38.460 0.266 0.000 1.042 398 Y HN 0.386 nan 8.280 nan 0.000 0.547 399 T N -3.023 111.654 114.554 0.205 0.000 3.040 399 T HA 0.033 4.381 4.350 -0.004 0.000 0.250 399 T C 0.449 175.226 174.700 0.128 0.000 1.058 399 T CA 0.017 62.208 62.100 0.152 0.000 0.988 399 T CB -0.346 68.622 68.868 0.167 0.000 0.993 399 T HN 0.172 nan 8.240 nan 0.000 0.519 400 D N 1.037 121.494 120.400 0.096 0.000 2.426 400 D HA -0.079 4.558 4.640 -0.004 0.000 0.261 400 D C 0.519 176.872 176.300 0.088 0.000 1.245 400 D CA -0.291 53.760 54.000 0.086 0.000 0.917 400 D CB 0.181 41.009 40.800 0.046 0.000 1.123 400 D HN 0.288 nan 8.370 nan 0.000 0.508 401 Y N 3.867 124.184 120.300 0.027 0.000 2.242 401 Y HA -0.157 4.391 4.550 -0.004 0.000 0.291 401 Y C 1.652 177.568 175.900 0.027 0.000 1.137 401 Y CA 1.352 59.474 58.100 0.036 0.000 1.181 401 Y CB 0.215 38.714 38.460 0.064 0.000 0.989 401 Y HN 0.424 nan 8.280 nan 0.000 0.527 402 D N -0.610 119.823 120.400 0.054 0.000 2.116 402 D HA -0.207 4.430 4.640 -0.004 0.000 0.193 402 D C 2.356 178.583 176.300 -0.121 0.000 0.998 402 D CA 1.807 55.794 54.000 -0.021 0.000 0.836 402 D CB -0.408 40.408 40.800 0.025 0.000 0.951 402 D HN 0.269 nan 8.370 nan 0.000 0.449 403 V N 0.391 120.243 119.914 -0.103 0.000 2.358 403 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 403 V C 2.733 178.712 176.094 -0.192 0.000 1.047 403 V CA 1.204 63.436 62.300 -0.113 0.000 1.035 403 V CB -0.441 31.338 31.823 -0.074 0.000 0.658 403 V HN 0.292 nan 8.190 nan 0.000 0.452 404 C N 0.191 119.324 119.300 -0.278 0.000 2.429 404 C HA -0.063 4.394 4.460 -0.004 0.000 0.277 404 C C 3.095 177.806 174.990 -0.465 0.000 1.262 404 C CA 0.770 59.572 59.018 -0.360 0.000 1.733 404 C CB -1.257 26.261 27.740 -0.371 0.000 2.010 404 C HN 0.631 nan 8.230 nan 0.000 0.483 405 A N -0.186 122.229 122.820 -0.674 0.000 1.972 405 A HA -0.250 4.067 4.320 -0.004 0.000 0.219 405 A C 2.033 179.469 177.584 -0.247 0.000 1.169 405 A CA 1.632 53.380 52.037 -0.482 0.000 0.635 405 A CB -0.553 18.218 19.000 -0.381 0.000 0.810 405 A HN 0.767 nan 8.150 nan 0.000 0.446 406 Q N -0.659 119.019 119.800 -0.202 0.000 2.167 406 Q HA -0.020 4.317 4.340 -0.004 0.000 0.202 406 Q C 1.926 177.846 176.000 -0.132 0.000 0.970 406 Q CA 1.221 56.945 55.803 -0.131 0.000 0.855 406 Q CB -0.233 28.447 28.738 -0.098 0.000 0.911 406 Q HN 0.744 nan 8.270 nan 0.000 0.438 407 I N 0.082 120.558 120.570 -0.156 0.000 2.133 407 I HA -0.267 3.901 4.170 -0.004 0.000 0.238 407 I C 2.172 178.191 176.117 -0.164 0.000 1.074 407 I CA 0.655 61.871 61.300 -0.141 0.000 1.342 407 I CB -0.239 37.678 38.000 -0.138 0.000 1.053 407 I HN 0.226 nan 8.210 nan 0.000 0.404 408 L N 1.283 122.381 121.223 -0.209 0.000 2.013 408 L HA -0.149 4.188 4.340 -0.004 0.000 0.212 408 L C 2.329 179.074 176.870 -0.208 0.000 1.073 408 L CA 2.384 57.067 54.840 -0.261 0.000 0.753 408 L CB -1.423 40.458 42.059 -0.296 0.000 0.890 408 L HN 0.255 nan 8.230 nan 0.000 0.432 409 G N -0.877 107.827 108.800 -0.159 0.000 2.491 409 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.218 409 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.218 409 G C 1.775 176.617 174.900 -0.096 0.000 1.180 409 G CA 0.990 46.022 45.100 -0.112 0.000 0.774 409 G HN 0.421 nan 8.290 nan 0.000 0.562 410 R N -0.067 120.376 120.500 -0.094 0.000 2.091 410 R HA -0.074 4.264 4.340 -0.004 0.000 0.238 410 R C 2.503 178.755 176.300 -0.079 0.000 1.136 410 R CA 1.413 57.468 56.100 -0.075 0.000 0.959 410 R CB -0.222 30.038 30.300 -0.068 0.000 0.856 410 R HN 0.367 nan 8.270 nan 0.000 0.437 411 E N 1.023 121.158 120.200 -0.107 0.000 2.051 411 E HA -0.133 4.214 4.350 -0.004 0.000 0.192 411 E C 1.812 178.353 176.600 -0.098 0.000 0.991 411 E CA 1.275 57.608 56.400 -0.111 0.000 0.799 411 E CB -0.195 29.410 29.700 -0.159 0.000 0.748 411 E HN 0.253 nan 8.360 nan 0.000 0.449 412 L N -0.356 120.799 121.223 -0.113 0.000 2.083 412 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 412 L C 2.053 178.896 176.870 -0.044 0.000 1.083 412 L CA 0.793 55.588 54.840 -0.076 0.000 0.752 412 L CB -0.351 41.663 42.059 -0.076 0.000 0.899 412 L HN 0.222 nan 8.230 nan 0.000 0.433 413 M N -0.435 119.137 119.600 -0.047 0.000 2.561 413 M HA 0.199 4.677 4.480 -0.004 0.000 0.238 413 M C 1.316 177.599 176.300 -0.029 0.000 1.131 413 M CA 0.565 55.846 55.300 -0.032 0.000 1.046 413 M CB -0.917 31.665 32.600 -0.031 0.000 1.532 413 M HN 0.354 nan 8.290 nan 0.000 0.497 414 G N 1.896 110.675 108.800 -0.035 0.000 2.225 414 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.264 414 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.264 414 G C -0.012 174.871 174.900 -0.029 0.000 1.060 414 G CA 0.065 45.147 45.100 -0.029 0.000 0.833 414 G HN 0.436 nan 8.290 nan 0.000 0.498 415 M N 0.199 119.778 119.600 -0.035 0.000 2.409 415 M HA 0.404 4.882 4.480 -0.004 0.000 0.329 415 M C 0.476 176.757 176.300 -0.032 0.000 1.180 415 M CA -0.893 54.388 55.300 -0.031 0.000 1.053 415 M CB 0.807 33.387 32.600 -0.033 0.000 1.586 415 M HN 0.008 nan 8.290 nan 0.000 0.461 416 E N 2.407 122.591 120.200 -0.026 0.000 2.481 416 E HA 0.093 4.441 4.350 -0.004 0.000 0.263 416 E C -2.225 174.358 176.600 -0.028 0.000 0.992 416 E CA -1.151 55.235 56.400 -0.024 0.000 0.938 416 E CB -0.352 29.337 29.700 -0.019 0.000 0.933 416 E HN 0.291 nan 8.360 nan 0.000 0.453 417 P HA 0.003 nan 4.420 nan 0.000 0.269 417 P C -0.351 176.933 177.300 -0.025 0.000 1.215 417 P CA -0.127 62.955 63.100 -0.030 0.000 0.780 417 P CB 0.478 32.164 31.700 -0.024 0.000 0.898 418 D N 2.365 122.748 120.400 -0.029 0.000 2.339 418 D HA 0.104 4.742 4.640 -0.004 0.000 0.241 418 D C -1.429 174.859 176.300 -0.020 0.000 1.183 418 D CA -2.214 51.771 54.000 -0.025 0.000 0.859 418 D CB 0.496 41.278 40.800 -0.029 0.000 1.067 418 D HN 0.170 nan 8.370 nan 0.000 0.484 419 P HA -0.042 nan 4.420 nan 0.000 0.239 419 P C 1.039 178.329 177.300 -0.016 0.000 1.184 419 P CA 0.392 63.485 63.100 -0.013 0.000 0.760 419 P CB 0.332 32.027 31.700 -0.009 0.000 0.884 420 T N -0.204 114.340 114.554 -0.016 0.000 3.035 420 T HA 0.061 4.409 4.350 -0.004 0.000 0.268 420 T C 1.070 175.759 174.700 -0.018 0.000 1.109 420 T CA 0.808 62.898 62.100 -0.016 0.000 1.119 420 T CB -0.308 68.551 68.868 -0.014 0.000 0.900 420 T HN 0.264 nan 8.240 nan 0.000 0.503 421 M N -1.328 118.260 119.600 -0.021 0.000 2.664 421 M HA 0.824 5.302 4.480 -0.004 0.000 0.279 421 M C -1.503 174.789 176.300 -0.014 0.000 1.275 421 M CA -1.005 54.283 55.300 -0.020 0.000 0.829 421 M CB 2.486 35.068 32.600 -0.030 0.000 1.727 421 M HN -0.197 nan 8.290 nan 0.000 0.459 422 V N 0.000 119.915 119.914 0.001 0.000 2.409 422 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 422 V CA 0.000 62.319 62.300 0.032 0.000 1.235 422 V CB 0.000 31.849 31.823 0.043 0.000 1.184 422 V HN 0.000 nan 8.190 nan 0.000 0.556