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 2wll_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXVIA YGMPASVWRD DATA SEQUENCE LYYWALKVSW PVFFASLAAL FVVNNTLFAL LYQLGDAPIA NQSPPGFVGA DATA SEQUENCE FFFSVETLAT VGYGDMHPQT VYAHAIATLE IFVGMSGIAL STGLVFARFA DATA SEQUENCE RPRAKIMFAR HAIVRPFNGR MTLMVRAANA RQNVIAEARA KMRLMRRXXX DATA SEQUENCE XXXXXXMKIH DLKLVRNEHP IFLLGWNMMH VIDESSPLFG ETPESLAEGR DATA SEQUENCE AMLLVMIEGS DETTAQVMQA RHAWEHDDIR WHHRYVDLMS DVDGMTHIDY DATA SEQUENCE TRFNDTEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 N N 0.821 119.539 118.700 0.030 0.000 2.433 2 N HA 1.034 5.774 4.740 0.000 0.000 0.213 2 N C 1.288 176.807 175.510 0.016 0.000 1.032 2 N CA 2.226 55.288 53.050 0.020 0.000 1.047 2 N CB -0.311 38.187 38.487 0.017 0.000 1.293 2 N HN 2.827 nan 8.380 nan 0.000 0.524 39 I N 4.523 125.065 120.570 -0.047 0.000 2.448 39 I HA 0.806 4.976 4.170 0.000 0.000 0.281 39 I C 0.500 176.563 176.117 -0.091 0.000 1.027 39 I CA -0.579 60.664 61.300 -0.095 0.000 1.111 39 I CB 1.138 39.060 38.000 -0.129 0.000 1.236 39 I HN 1.358 nan 8.210 nan 0.000 0.452 40 A N 6.722 129.485 122.820 -0.095 0.000 2.445 40 A HA 0.274 4.594 4.320 0.000 0.000 0.242 40 A C -1.359 176.179 177.584 -0.076 0.000 1.075 40 A CA 0.353 52.360 52.037 -0.050 0.000 0.777 40 A CB 0.134 19.105 19.000 -0.047 0.000 1.013 40 A HN 0.817 nan 8.150 nan 0.000 0.493 41 Y N 0.231 120.523 120.300 -0.014 0.000 2.317 41 Y HA 0.481 5.031 4.550 0.000 0.000 0.325 41 Y C 0.934 176.828 175.900 -0.011 0.000 1.066 41 Y CA 0.388 58.481 58.100 -0.012 0.000 1.203 41 Y CB 1.813 40.267 38.460 -0.010 0.000 1.127 41 Y HN 1.249 nan 8.280 nan 0.000 0.451 42 G N 3.139 112.068 108.800 0.214 0.000 2.253 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.209 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.209 42 G C 0.106 175.043 174.900 0.063 0.000 0.997 42 G CA -0.100 45.069 45.100 0.115 0.000 0.640 42 G HN 0.572 nan 8.290 nan 0.000 0.496 43 M N 1.992 121.621 119.600 0.049 0.000 2.143 43 M HA 0.608 5.088 4.480 0.000 0.000 0.348 43 M C -2.077 174.233 176.300 0.016 0.000 1.375 43 M CA -1.595 53.719 55.300 0.023 0.000 1.124 43 M CB 0.619 33.224 32.600 0.009 0.000 1.669 43 M HN 0.041 nan 8.290 nan 0.000 0.469 44 P HA 0.365 nan 4.420 nan 0.000 0.276 44 P C -1.180 176.126 177.300 0.011 0.000 1.253 44 P CA -0.099 63.012 63.100 0.017 0.000 0.766 44 P CB 0.807 32.520 31.700 0.022 0.000 0.845 45 A N 3.018 125.841 122.820 0.006 0.000 2.337 45 A HA 0.666 4.986 4.320 0.000 0.000 0.331 45 A C -0.039 177.555 177.584 0.016 0.000 1.137 45 A CA -0.552 51.487 52.037 0.003 0.000 0.807 45 A CB 1.176 20.164 19.000 -0.019 0.000 1.250 45 A HN 0.596 nan 8.150 nan 0.000 0.468 46 S N 1.050 116.773 115.700 0.038 0.000 2.519 46 S HA 0.375 4.845 4.470 0.000 0.000 0.309 46 S C 0.677 175.299 174.600 0.036 0.000 1.100 46 S CA 0.012 58.243 58.200 0.053 0.000 1.059 46 S CB 1.160 64.448 63.200 0.146 0.000 1.008 46 S HN 1.740 nan 8.310 nan 0.000 0.478 47 V N 4.440 124.313 119.914 -0.068 0.000 2.363 47 V HA -0.219 3.901 4.120 0.000 0.000 0.254 47 V C 1.579 177.668 176.094 -0.009 0.000 1.074 47 V CA 2.167 64.406 62.300 -0.101 0.000 1.069 47 V CB -0.978 30.690 31.823 -0.259 0.000 0.659 47 V HN 0.965 nan 8.190 nan 0.000 0.455 48 W N 0.096 121.434 121.300 0.064 0.000 2.304 48 W HA -0.211 4.449 4.660 0.000 0.000 0.328 48 W C 2.871 179.451 176.519 0.101 0.000 1.242 48 W CA 1.799 59.189 57.345 0.074 0.000 1.243 48 W CB -0.506 28.981 29.460 0.045 0.000 1.170 48 W HN 0.062 nan 8.180 nan 0.000 0.460 49 R N 0.050 120.754 120.500 0.340 0.000 2.117 49 R HA -0.192 4.148 4.340 0.000 0.000 0.243 49 R C 1.569 178.013 176.300 0.240 0.000 1.143 49 R CA 1.820 58.060 56.100 0.233 0.000 0.968 49 R CB -0.715 29.665 30.300 0.133 0.000 0.863 49 R HN 0.233 nan 8.270 nan 0.000 0.444 50 D N 0.646 121.153 120.400 0.178 0.000 2.144 50 D HA -0.137 4.503 4.640 0.000 0.000 0.199 50 D C 1.829 178.297 176.300 0.280 0.000 0.984 50 D CA 0.777 54.857 54.000 0.134 0.000 0.834 50 D CB -0.124 40.744 40.800 0.113 0.000 0.955 50 D HN 0.058 nan 8.370 nan 0.000 0.465 51 L N 0.007 121.430 121.223 0.334 0.000 2.027 51 L HA -0.168 4.172 4.340 0.000 0.000 0.206 51 L C 2.221 179.313 176.870 0.370 0.000 1.074 51 L CA 1.506 56.576 54.840 0.382 0.000 0.745 51 L CB -0.967 41.300 42.059 0.348 0.000 0.898 51 L HN 0.017 nan 8.230 nan 0.000 0.433 52 Y N -1.167 119.266 120.300 0.222 0.000 2.165 52 Y HA -0.369 4.181 4.550 0.000 0.000 0.286 52 Y C 2.583 178.544 175.900 0.102 0.000 1.155 52 Y CA 2.182 60.373 58.100 0.151 0.000 1.164 52 Y CB -0.758 37.772 38.460 0.116 0.000 0.978 52 Y HN 0.393 nan 8.280 nan 0.000 0.513 53 Y N -0.880 119.430 120.300 0.016 0.000 2.114 53 Y HA -0.356 4.194 4.550 0.000 0.000 0.282 53 Y C 1.855 177.572 175.900 -0.304 0.000 1.165 53 Y CA 2.216 60.179 58.100 -0.229 0.000 1.148 53 Y CB -0.872 37.375 38.460 -0.354 0.000 0.972 53 Y HN 0.232 nan 8.280 nan 0.000 0.504 54 W N -0.420 120.942 121.300 0.103 0.000 2.436 54 W HA -0.047 4.613 4.660 0.000 0.000 0.284 54 W C 2.625 179.078 176.519 -0.110 0.000 1.225 54 W CA 0.948 58.292 57.345 -0.001 0.000 1.271 54 W CB -0.557 28.956 29.460 0.088 0.000 1.114 54 W HN 0.115 nan 8.180 nan 0.000 0.559 55 A N 0.098 122.973 122.820 0.090 0.000 2.076 55 A HA -0.158 4.162 4.320 0.000 0.000 0.220 55 A C 1.846 179.309 177.584 -0.202 0.000 1.160 55 A CA 1.424 53.477 52.037 0.027 0.000 0.653 55 A CB -0.645 18.352 19.000 -0.004 0.000 0.801 55 A HN 0.388 nan 8.150 nan 0.000 0.455 56 L N -2.176 118.805 121.223 -0.403 0.000 2.425 56 L HA 0.073 4.413 4.340 0.000 0.000 0.215 56 L C 2.959 179.553 176.870 -0.460 0.000 1.065 56 L CA 0.814 55.342 54.840 -0.520 0.000 0.842 56 L CB -0.269 41.432 42.059 -0.597 0.000 1.033 56 L HN 0.371 nan 8.230 nan 0.000 0.474 57 K N 0.506 120.650 120.400 -0.427 0.000 2.155 57 K HA 0.089 4.409 4.320 0.000 0.000 0.203 57 K C 1.027 177.554 176.600 -0.122 0.000 1.052 57 K CA 0.680 56.774 56.287 -0.322 0.000 0.948 57 K CB -0.894 31.370 32.500 -0.393 0.000 0.728 57 K HN 0.052 nan 8.250 nan 0.000 0.448 58 V N 2.470 122.363 119.914 -0.035 0.000 3.139 58 V HA 0.099 4.219 4.120 0.000 0.000 0.307 58 V C 1.005 177.031 176.094 -0.113 0.000 1.095 58 V CA 0.088 62.394 62.300 0.010 0.000 1.160 58 V CB 1.354 33.229 31.823 0.087 0.000 1.003 58 V HN 0.711 nan 8.190 nan 0.000 0.489 59 S N 2.105 117.783 115.700 -0.037 0.000 2.601 59 S HA 0.178 4.648 4.470 0.000 0.000 0.271 59 S C 0.558 175.193 174.600 0.058 0.000 1.305 59 S CA -0.514 57.662 58.200 -0.040 0.000 1.022 59 S CB 0.397 63.625 63.200 0.046 0.000 0.940 59 S HN 0.689 nan 8.310 nan 0.000 0.525 60 W N 1.531 122.870 121.300 0.065 0.000 2.298 60 W HA -0.099 4.561 4.660 0.000 0.000 0.328 60 W C -0.914 175.772 176.519 0.280 0.000 1.259 60 W CA 1.603 59.033 57.345 0.141 0.000 1.251 60 W CB -1.688 27.871 29.460 0.166 0.000 1.161 60 W HN 0.601 nan 8.180 nan 0.000 0.466 61 P HA -0.235 nan 4.420 nan 0.000 0.215 61 P C 1.468 178.971 177.300 0.339 0.000 1.163 61 P CA 2.316 65.645 63.100 0.381 0.000 0.894 61 P CB -0.398 31.442 31.700 0.234 0.000 0.791 62 V N -1.409 118.653 119.914 0.247 0.000 2.568 62 V HA -0.242 3.878 4.120 0.000 0.000 0.253 62 V C 2.159 178.365 176.094 0.188 0.000 1.072 62 V CA 1.514 63.917 62.300 0.172 0.000 1.084 62 V CB -1.400 30.488 31.823 0.108 0.000 0.676 62 V HN 0.008 nan 8.190 nan 0.000 0.469 63 F N 0.789 120.781 119.950 0.071 0.000 2.051 63 F HA -0.166 4.361 4.527 0.000 0.000 0.296 63 F C 2.054 177.816 175.800 -0.062 0.000 1.122 63 F CA 1.684 59.651 58.000 -0.055 0.000 1.201 63 F CB -0.515 38.409 39.000 -0.126 0.000 0.978 63 F HN 0.135 nan 8.300 nan 0.000 0.472 64 F N 0.270 120.338 119.950 0.196 0.000 2.084 64 F HA -0.082 4.445 4.527 0.000 0.000 0.296 64 F C 2.645 178.441 175.800 -0.007 0.000 1.111 64 F CA 1.235 59.256 58.000 0.035 0.000 1.224 64 F CB -1.339 37.730 39.000 0.116 0.000 0.991 64 F HN 0.054 nan 8.300 nan 0.000 0.471 65 A N -0.769 122.190 122.820 0.231 0.000 1.927 65 A HA -0.292 4.028 4.320 0.000 0.000 0.220 65 A C 2.335 179.964 177.584 0.075 0.000 1.185 65 A CA 2.320 54.440 52.037 0.138 0.000 0.639 65 A CB -1.330 17.743 19.000 0.121 0.000 0.820 65 A HN 0.355 nan 8.150 nan 0.000 0.451 66 S N -0.777 114.936 115.700 0.021 0.000 2.356 66 S HA -0.092 4.378 4.470 0.000 0.000 0.223 66 S C 1.914 176.488 174.600 -0.043 0.000 1.032 66 S CA 1.403 59.586 58.200 -0.029 0.000 1.005 66 S CB -0.457 62.696 63.200 -0.079 0.000 0.867 66 S HN 0.509 nan 8.310 nan 0.000 0.449 67 L N 0.975 122.127 121.223 -0.119 0.000 2.017 67 L HA -0.138 4.202 4.340 0.000 0.000 0.208 67 L C 2.863 179.786 176.870 0.087 0.000 1.073 67 L CA 1.262 56.060 54.840 -0.069 0.000 0.745 67 L CB -0.913 41.053 42.059 -0.155 0.000 0.894 67 L HN 0.391 nan 8.230 nan 0.000 0.432 68 A N 0.436 123.324 122.820 0.113 0.000 1.852 68 A HA -0.331 3.989 4.320 0.000 0.000 0.217 68 A C 2.481 180.193 177.584 0.214 0.000 1.215 68 A CA 2.424 54.576 52.037 0.192 0.000 0.641 68 A CB -1.163 17.929 19.000 0.154 0.000 0.838 68 A HN 0.438 nan 8.150 nan 0.000 0.450 69 A N -1.682 121.219 122.820 0.135 0.000 2.084 69 A HA -0.064 4.256 4.320 0.000 0.000 0.221 69 A C 2.012 179.663 177.584 0.112 0.000 1.161 69 A CA 1.911 54.013 52.037 0.109 0.000 0.653 69 A CB -0.428 18.612 19.000 0.067 0.000 0.802 69 A HN 0.636 nan 8.150 nan 0.000 0.457 70 L N -2.448 118.849 121.223 0.123 0.000 2.354 70 L HA 0.213 4.553 4.340 0.000 0.000 0.212 70 L C 1.873 178.853 176.870 0.183 0.000 1.091 70 L CA 1.100 56.013 54.840 0.122 0.000 0.828 70 L CB -0.879 41.232 42.059 0.087 0.000 0.973 70 L HN 0.423 nan 8.230 nan 0.000 0.461 71 F N -0.570 119.414 119.950 0.057 0.000 2.098 71 F HA -0.125 4.402 4.527 0.000 0.000 0.294 71 F C 2.211 178.071 175.800 0.100 0.000 1.107 71 F CA 1.840 59.877 58.000 0.062 0.000 1.234 71 F CB -0.602 38.428 39.000 0.051 0.000 1.002 71 F HN -0.116 nan 8.300 nan 0.000 0.472 72 V N 0.063 120.034 119.914 0.095 0.000 2.231 72 V HA -0.345 3.775 4.120 0.000 0.000 0.248 72 V C 2.505 178.652 176.094 0.088 0.000 1.054 72 V CA 1.926 64.273 62.300 0.078 0.000 1.015 72 V CB -1.194 30.725 31.823 0.160 0.000 0.638 72 V HN 0.284 nan 8.190 nan 0.000 0.444 73 V N 0.545 120.514 119.914 0.092 0.000 2.317 73 V HA -0.334 3.786 4.120 0.000 0.000 0.251 73 V C 2.372 178.522 176.094 0.094 0.000 1.065 73 V CA 2.564 64.918 62.300 0.090 0.000 1.049 73 V CB -0.992 30.877 31.823 0.077 0.000 0.651 73 V HN 0.605 nan 8.190 nan 0.000 0.450 74 N N 0.120 118.862 118.700 0.071 0.000 2.244 74 N HA -0.115 4.625 4.740 0.000 0.000 0.183 74 N C 1.589 177.191 175.510 0.153 0.000 1.016 74 N CA 1.255 54.373 53.050 0.113 0.000 0.866 74 N CB -0.261 38.291 38.487 0.108 0.000 0.980 74 N HN 0.471 nan 8.380 nan 0.000 0.430 75 N N -0.679 118.013 118.700 -0.013 0.000 2.148 75 N HA -0.027 4.713 4.740 0.000 0.000 0.186 75 N C 1.479 177.141 175.510 0.254 0.000 1.031 75 N CA 1.160 54.190 53.050 -0.034 0.000 0.848 75 N CB -0.935 37.207 38.487 -0.575 0.000 1.005 75 N HN 0.142 nan 8.380 nan 0.000 0.427 76 T N 2.019 116.808 114.554 0.392 0.000 2.684 76 T HA -0.199 4.151 4.350 0.000 0.000 0.267 76 T C 1.894 176.781 174.700 0.311 0.000 1.032 76 T CA 1.204 63.554 62.100 0.418 0.000 1.155 76 T CB -0.430 68.592 68.868 0.256 0.000 0.857 76 T HN 0.115 nan 8.240 nan 0.000 0.457 77 L N -0.225 121.111 121.223 0.189 0.000 2.056 77 L HA 0.104 4.444 4.340 0.000 0.000 0.207 77 L C 1.972 178.841 176.870 -0.001 0.000 1.078 77 L CA 1.675 56.547 54.840 0.054 0.000 0.749 77 L CB -0.601 41.432 42.059 -0.043 0.000 0.901 77 L HN 0.211 nan 8.230 nan 0.000 0.433 78 F N -0.616 119.386 119.950 0.085 0.000 2.234 78 F HA -0.004 4.523 4.527 0.000 0.000 0.296 78 F C 2.456 178.386 175.800 0.217 0.000 1.089 78 F CA 1.024 59.055 58.000 0.052 0.000 1.343 78 F CB -0.787 38.233 39.000 0.032 0.000 1.040 78 F HN 0.160 nan 8.300 nan 0.000 0.498 79 A N 0.508 123.627 122.820 0.498 0.000 1.883 79 A HA -0.185 4.135 4.320 0.000 0.000 0.217 79 A C 2.233 180.131 177.584 0.523 0.000 1.186 79 A CA 1.619 53.965 52.037 0.515 0.000 0.624 79 A CB -1.129 18.073 19.000 0.338 0.000 0.822 79 A HN 0.374 nan 8.150 nan 0.000 0.444 80 L N -1.378 120.116 121.223 0.452 0.000 2.012 80 L HA -0.189 4.151 4.340 0.000 0.000 0.210 80 L C 2.559 179.558 176.870 0.214 0.000 1.073 80 L CA 1.319 56.339 54.840 0.300 0.000 0.748 80 L CB -0.631 41.525 42.059 0.162 0.000 0.891 80 L HN 0.419 nan 8.230 nan 0.000 0.431 81 L N -1.126 120.174 121.223 0.129 0.000 2.187 81 L HA -0.252 4.088 4.340 0.000 0.000 0.213 81 L C 2.243 179.195 176.870 0.137 0.000 1.100 81 L CA 1.765 56.631 54.840 0.043 0.000 0.765 81 L CB -0.509 41.452 42.059 -0.164 0.000 0.904 81 L HN 0.124 nan 8.230 nan 0.000 0.437 82 Y N -1.402 119.058 120.300 0.267 0.000 2.206 82 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 82 Y C 2.561 178.613 175.900 0.253 0.000 1.123 82 Y CA 0.897 59.170 58.100 0.287 0.000 1.142 82 Y CB -0.087 38.516 38.460 0.238 0.000 1.006 82 Y HN 0.156 nan 8.280 nan 0.000 0.518 83 Q N 0.446 120.470 119.800 0.373 0.000 2.297 83 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 83 Q C 2.276 178.370 176.000 0.157 0.000 0.981 83 Q CA 1.119 57.069 55.803 0.245 0.000 0.876 83 Q CB -0.566 28.312 28.738 0.233 0.000 0.921 83 Q HN 0.604 nan 8.270 nan 0.000 0.446 84 L N -0.409 120.905 121.223 0.151 0.000 2.013 84 L HA -0.155 4.185 4.340 0.000 0.000 0.212 84 L C 1.304 178.130 176.870 -0.074 0.000 1.073 84 L CA 1.230 56.092 54.840 0.036 0.000 0.753 84 L CB -0.692 41.392 42.059 0.041 0.000 0.890 84 L HN 0.149 nan 8.230 nan 0.000 0.432 85 G N -0.415 108.333 108.800 -0.087 0.000 2.335 85 G HA2 0.326 4.286 3.960 0.000 0.000 0.316 85 G HA3 0.326 4.286 3.960 0.000 0.000 0.316 85 G C -0.978 173.937 174.900 0.026 0.000 1.129 85 G CA -0.569 44.434 45.100 -0.161 0.000 0.899 85 G HN -0.066 nan 8.290 nan 0.000 0.448 86 D N 1.107 121.508 120.400 0.001 0.000 2.357 86 D HA 0.401 5.041 4.640 0.000 0.000 0.242 86 D C 1.021 177.344 176.300 0.039 0.000 1.153 86 D CA 1.125 55.142 54.000 0.028 0.000 0.918 86 D CB 1.272 42.078 40.800 0.011 0.000 1.181 86 D HN 0.925 nan 8.370 nan 0.000 0.435 87 A N 1.483 124.321 122.820 0.031 0.000 2.667 87 A HA -0.136 4.184 4.320 0.000 0.000 0.298 87 A C -1.772 175.827 177.584 0.025 0.000 1.483 87 A CA 0.219 52.266 52.037 0.017 0.000 0.738 87 A CB -1.643 17.367 19.000 0.017 0.000 1.067 87 A HN 0.426 nan 8.150 nan 0.000 0.451 88 P HA 0.256 nan 4.420 nan 0.000 0.209 88 P C 1.093 178.301 177.300 -0.153 0.000 1.201 88 P CA 1.982 65.102 63.100 0.034 0.000 0.911 88 P CB 0.065 31.807 31.700 0.070 0.000 0.758 89 I N -0.736 119.646 120.570 -0.313 0.000 2.354 89 I HA 0.741 4.911 4.170 0.000 0.000 0.292 89 I C 0.422 176.365 176.117 -0.289 0.000 0.989 89 I CA -1.979 59.023 61.300 -0.498 0.000 1.188 89 I CB 0.153 37.574 38.000 -0.966 0.000 1.342 89 I HN 0.144 nan 8.210 nan 0.000 0.457 90 A N 4.617 127.301 122.820 -0.227 0.000 2.520 90 A HA 0.468 4.788 4.320 0.000 0.000 0.245 90 A C 1.194 178.707 177.584 -0.118 0.000 1.072 90 A CA 0.813 52.773 52.037 -0.128 0.000 0.761 90 A CB -0.386 18.564 19.000 -0.084 0.000 1.004 90 A HN 2.310 nan 8.150 nan 0.000 0.499 91 N N -0.692 117.960 118.700 -0.080 0.000 2.747 91 N HA -0.192 4.548 4.740 0.000 0.000 0.249 91 N C 0.316 175.783 175.510 -0.071 0.000 1.107 91 N CA 1.765 54.779 53.050 -0.061 0.000 0.707 91 N CB -1.840 36.619 38.487 -0.046 0.000 1.054 91 N HN 1.321 nan 8.380 nan 0.000 0.555 92 Q N -0.246 119.497 119.800 -0.095 0.000 2.371 92 Q HA 0.379 4.719 4.340 0.000 0.000 0.254 92 Q C 0.513 176.493 176.000 -0.033 0.000 1.264 92 Q CA 0.626 56.373 55.803 -0.094 0.000 0.904 92 Q CB -0.759 27.906 28.738 -0.122 0.000 1.507 92 Q HN 0.739 nan 8.270 nan 0.000 0.495 93 S N 1.518 117.208 115.700 -0.017 0.000 2.473 93 S HA 0.803 5.273 4.470 0.000 0.000 0.307 93 S C -2.896 171.719 174.600 0.024 0.000 1.094 93 S CA -1.775 56.424 58.200 -0.002 0.000 1.070 93 S CB 1.882 65.067 63.200 -0.025 0.000 1.019 93 S HN 0.456 nan 8.310 nan 0.000 0.480 94 P HA 0.342 nan 4.420 nan 0.000 0.271 94 P C -2.655 174.676 177.300 0.052 0.000 1.220 94 P CA -1.183 61.944 63.100 0.045 0.000 0.768 94 P CB -0.410 31.331 31.700 0.067 0.000 0.848 95 P HA 0.184 nan 4.420 nan 0.000 0.260 95 P C 0.578 177.913 177.300 0.059 0.000 1.185 95 P CA 1.289 64.408 63.100 0.032 0.000 0.763 95 P CB -0.033 31.680 31.700 0.021 0.000 0.776 96 G N 2.670 111.514 108.800 0.073 0.000 2.293 96 G HA2 -0.160 3.800 3.960 0.000 0.000 0.282 96 G HA3 -0.160 3.800 3.960 0.000 0.000 0.282 96 G C -0.029 174.971 174.900 0.167 0.000 1.299 96 G CA -0.360 44.812 45.100 0.120 0.000 1.018 96 G HN 0.341 nan 8.290 nan 0.000 0.478 97 F N 0.851 120.844 119.950 0.072 0.000 2.134 97 F HA 0.047 4.574 4.527 0.000 0.000 0.299 97 F C 2.682 178.557 175.800 0.125 0.000 1.097 97 F CA 2.765 60.820 58.000 0.092 0.000 1.264 97 F CB -0.363 38.671 39.000 0.056 0.000 1.001 97 F HN 0.223 nan 8.300 nan 0.000 0.479 98 V N 0.677 120.575 119.914 -0.026 0.000 2.490 98 V HA -0.234 3.886 4.120 0.000 0.000 0.250 98 V C 2.706 178.857 176.094 0.095 0.000 1.061 98 V CA 1.824 64.086 62.300 -0.063 0.000 1.064 98 V CB -1.687 30.230 31.823 0.155 0.000 0.670 98 V HN 0.574 nan 8.190 nan 0.000 0.461 99 G N -0.435 108.421 108.800 0.092 0.000 2.394 99 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 99 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 99 G C 1.730 176.673 174.900 0.071 0.000 1.165 99 G CA 0.812 45.982 45.100 0.116 0.000 0.784 99 G HN 0.591 nan 8.290 nan 0.000 0.535 100 A N 0.108 122.923 122.820 -0.009 0.000 2.015 100 A HA 0.144 4.464 4.320 0.000 0.000 0.219 100 A C 2.061 179.644 177.584 -0.002 0.000 1.163 100 A CA 1.294 53.322 52.037 -0.014 0.000 0.646 100 A CB -0.427 18.609 19.000 0.059 0.000 0.806 100 A HN 0.368 nan 8.150 nan 0.000 0.448 101 F N -0.426 119.311 119.950 -0.356 0.000 2.039 101 F HA -0.058 4.469 4.527 0.000 0.000 0.294 101 F C 1.813 177.448 175.800 -0.276 0.000 1.130 101 F CA 1.575 59.305 58.000 -0.451 0.000 1.189 101 F CB -0.528 37.971 39.000 -0.834 0.000 0.983 101 F HN 0.203 nan 8.300 nan 0.000 0.471 102 F N -0.769 119.172 119.950 -0.017 0.000 2.449 102 F HA -0.177 4.350 4.527 0.000 0.000 0.299 102 F C 2.060 177.824 175.800 -0.060 0.000 1.092 102 F CA 0.988 58.949 58.000 -0.065 0.000 1.446 102 F CB -0.623 38.407 39.000 0.050 0.000 1.084 102 F HN 0.148 nan 8.300 nan 0.000 0.567 103 F N -0.716 119.201 119.950 -0.055 0.000 2.317 103 F HA -0.062 4.465 4.527 0.000 0.000 0.293 103 F C 2.458 178.162 175.800 -0.160 0.000 1.085 103 F CA 1.036 58.973 58.000 -0.105 0.000 1.390 103 F CB -0.609 38.273 39.000 -0.198 0.000 1.077 103 F HN -0.146 nan 8.300 nan 0.000 0.517 104 S N 0.536 116.031 115.700 -0.342 0.000 2.369 104 S HA -0.266 4.204 4.470 0.000 0.000 0.225 104 S C 2.361 176.674 174.600 -0.477 0.000 1.043 104 S CA 2.442 60.395 58.200 -0.411 0.000 1.074 104 S CB -1.138 61.892 63.200 -0.283 0.000 0.962 104 S HN 0.482 nan 8.310 nan 0.000 0.433 105 V N 0.634 120.259 119.914 -0.482 0.000 2.546 105 V HA -0.057 4.063 4.120 0.000 0.000 0.254 105 V C 2.281 178.294 176.094 -0.135 0.000 1.076 105 V CA 2.637 64.776 62.300 -0.268 0.000 1.087 105 V CB -1.859 29.870 31.823 -0.158 0.000 0.674 105 V HN 0.674 nan 8.190 nan 0.000 0.470 106 E N 0.270 120.341 120.200 -0.215 0.000 2.046 106 E HA -0.195 4.155 4.350 0.000 0.000 0.190 106 E C 2.262 178.680 176.600 -0.302 0.000 0.982 106 E CA 1.782 58.080 56.400 -0.170 0.000 0.800 106 E CB -1.428 28.219 29.700 -0.089 0.000 0.756 106 E HN 0.726 nan 8.360 nan 0.000 0.449 107 T N -0.781 113.442 114.554 -0.551 0.000 3.023 107 T HA 0.013 4.363 4.350 0.000 0.000 0.266 107 T C 1.898 176.420 174.700 -0.297 0.000 1.093 107 T CA 1.189 63.011 62.100 -0.463 0.000 1.129 107 T CB -0.242 68.235 68.868 -0.651 0.000 0.899 107 T HN 0.241 nan 8.240 nan 0.000 0.491 108 L N 0.734 121.790 121.223 -0.278 0.000 2.270 108 L HA 0.503 4.843 4.340 0.000 0.000 0.210 108 L C 2.223 179.039 176.870 -0.089 0.000 1.104 108 L CA 1.381 56.104 54.840 -0.196 0.000 0.804 108 L CB -0.465 41.483 42.059 -0.185 0.000 0.937 108 L HN 0.234 nan 8.230 nan 0.000 0.450 109 A N -1.471 121.308 122.820 -0.068 0.000 2.345 109 A HA 0.195 4.515 4.320 0.000 0.000 0.225 109 A C 1.199 178.733 177.584 -0.083 0.000 1.243 109 A CA 0.680 52.689 52.037 -0.046 0.000 0.875 109 A CB -0.935 18.052 19.000 -0.022 0.000 0.929 109 A HN 0.672 nan 8.150 nan 0.000 0.502 110 T N -4.075 110.417 114.554 -0.103 0.000 4.146 110 T HA -0.238 4.112 4.350 0.000 0.000 0.336 110 T C 0.914 175.543 174.700 -0.119 0.000 0.762 110 T CA 1.236 63.276 62.100 -0.100 0.000 1.914 110 T CB -2.721 66.101 68.868 -0.078 0.000 1.897 110 T HN 1.266 nan 8.240 nan 0.000 0.862 111 V N 0.932 120.753 119.914 -0.155 0.000 2.500 111 V HA 0.481 4.601 4.120 0.000 0.000 0.243 111 V C 2.008 177.946 176.094 -0.261 0.000 1.039 111 V CA 1.851 64.012 62.300 -0.232 0.000 1.053 111 V CB -0.727 30.914 31.823 -0.303 0.000 0.695 111 V HN 2.220 nan 8.190 nan 0.000 0.463 112 G N -0.074 108.608 108.800 -0.197 0.000 2.290 112 G HA2 -0.325 3.635 3.960 0.000 0.000 0.270 112 G HA3 -0.325 3.635 3.960 0.000 0.000 0.270 112 G C 0.127 174.986 174.900 -0.069 0.000 0.891 112 G CA 1.035 46.075 45.100 -0.101 0.000 1.321 112 G HN 0.638 nan 8.290 nan 0.000 0.425 113 Y N 0.116 120.418 120.300 0.003 0.000 2.081 113 Y HA 0.005 4.555 4.550 0.000 0.000 0.280 113 Y C 2.819 178.736 175.900 0.028 0.000 1.163 113 Y CA 2.254 60.363 58.100 0.015 0.000 1.135 113 Y CB -0.031 38.441 38.460 0.019 0.000 0.970 113 Y HN 1.315 nan 8.280 nan 0.000 0.498 114 G N -1.345 107.586 108.800 0.218 0.000 2.213 114 G HA2 -0.332 3.628 3.960 0.000 0.000 0.226 114 G HA3 -0.332 3.628 3.960 0.000 0.000 0.226 114 G C 0.909 175.879 174.900 0.117 0.000 0.992 114 G CA 0.488 45.674 45.100 0.143 0.000 0.632 114 G HN 0.390 nan 8.290 nan 0.000 0.511 115 D N 0.319 120.795 120.400 0.127 0.000 2.104 115 D HA -0.002 4.638 4.640 0.000 0.000 0.194 115 D C 1.485 177.806 176.300 0.036 0.000 0.994 115 D CA 1.139 55.173 54.000 0.057 0.000 0.830 115 D CB -0.063 40.746 40.800 0.015 0.000 0.959 115 D HN 0.460 nan 8.370 nan 0.000 0.452 116 M N -1.398 118.247 119.600 0.074 0.000 2.291 116 M HA 0.490 4.970 4.480 0.000 0.000 0.324 116 M C 0.249 176.539 176.300 -0.017 0.000 1.148 116 M CA 0.219 55.499 55.300 -0.033 0.000 1.104 116 M CB 1.591 34.135 32.600 -0.092 0.000 1.483 116 M HN 0.220 nan 8.290 nan 0.000 0.467 117 H N -0.604 118.361 119.070 -0.174 0.000 3.129 117 H HA 0.570 5.126 4.556 0.000 0.000 0.342 117 H C -3.057 172.127 175.328 -0.240 0.000 1.092 117 H CA -2.292 53.690 56.048 -0.109 0.000 1.310 117 H CB 0.265 30.012 29.762 -0.025 0.000 1.932 117 H HN 0.528 nan 8.280 nan 0.000 0.507 118 P HA 0.092 nan 4.420 nan 0.000 0.261 118 P C 0.459 177.621 177.300 -0.231 0.000 1.203 118 P CA 0.481 63.322 63.100 -0.432 0.000 0.767 118 P CB 0.784 31.859 31.700 -1.042 0.000 0.785 119 Q N 1.536 121.276 119.800 -0.100 0.000 1.940 119 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 119 Q C 0.723 176.783 176.000 0.101 0.000 0.977 119 Q CA 0.934 56.745 55.803 0.014 0.000 0.841 119 Q CB -0.738 27.998 28.738 -0.003 0.000 0.901 119 Q HN 0.506 nan 8.270 nan 0.000 0.446 120 T N -0.763 113.851 114.554 0.101 0.000 2.855 120 T HA 0.032 4.382 4.350 0.000 0.000 0.322 120 T C 1.494 176.328 174.700 0.223 0.000 1.088 120 T CA -0.386 61.804 62.100 0.150 0.000 1.104 120 T CB 0.642 69.605 68.868 0.158 0.000 0.996 120 T HN 0.010 nan 8.240 nan 0.000 0.549 121 V N 1.324 121.365 119.914 0.211 0.000 2.255 121 V HA -0.182 3.938 4.120 0.000 0.000 0.247 121 V C 2.102 178.345 176.094 0.249 0.000 1.051 121 V CA 2.164 64.596 62.300 0.220 0.000 1.018 121 V CB -1.508 30.403 31.823 0.147 0.000 0.641 121 V HN 0.951 nan 8.190 nan 0.000 0.445 122 Y N 1.589 121.958 120.300 0.116 0.000 2.151 122 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 122 Y C 2.386 178.368 175.900 0.138 0.000 1.166 122 Y CA 1.770 59.933 58.100 0.104 0.000 1.163 122 Y CB -0.594 37.913 38.460 0.077 0.000 0.974 122 Y HN 0.152 nan 8.280 nan 0.000 0.511 123 A N 0.263 123.233 122.820 0.250 0.000 1.873 123 A HA -0.291 4.029 4.320 0.000 0.000 0.218 123 A C 2.147 179.792 177.584 0.101 0.000 1.193 123 A CA 2.148 54.298 52.037 0.188 0.000 0.629 123 A CB -1.345 17.717 19.000 0.104 0.000 0.826 123 A HN 0.707 nan 8.150 nan 0.000 0.447 124 H N -0.612 118.522 119.070 0.106 0.000 2.290 124 H HA -0.108 4.448 4.556 0.000 0.000 0.298 124 H C 2.671 178.017 175.328 0.029 0.000 1.087 124 H CA 1.654 57.753 56.048 0.085 0.000 1.291 124 H CB -0.676 29.127 29.762 0.068 0.000 1.369 124 H HN 0.525 nan 8.280 nan 0.000 0.492 125 A N 1.399 124.280 122.820 0.101 0.000 1.884 125 A HA -0.209 4.111 4.320 0.000 0.000 0.219 125 A C 2.728 180.265 177.584 -0.079 0.000 1.197 125 A CA 1.911 53.943 52.037 -0.009 0.000 0.637 125 A CB -1.001 17.964 19.000 -0.057 0.000 0.827 125 A HN 0.330 nan 8.150 nan 0.000 0.450 126 I N -0.740 119.690 120.570 -0.233 0.000 2.113 126 I HA -0.299 3.871 4.170 0.000 0.000 0.238 126 I C 3.078 179.184 176.117 -0.018 0.000 1.070 126 I CA 1.136 62.300 61.300 -0.227 0.000 1.332 126 I CB -0.623 37.027 38.000 -0.583 0.000 1.044 126 I HN 0.415 nan 8.210 nan 0.000 0.402 127 A N 0.081 122.973 122.820 0.119 0.000 1.896 127 A HA -0.357 3.963 4.320 0.000 0.000 0.220 127 A C 2.429 180.064 177.584 0.084 0.000 1.206 127 A CA 3.035 55.195 52.037 0.205 0.000 0.647 127 A CB -1.441 17.718 19.000 0.265 0.000 0.828 127 A HN 0.455 nan 8.150 nan 0.000 0.455 128 T N -0.790 113.827 114.554 0.105 0.000 2.684 128 T HA -0.165 4.185 4.350 0.000 0.000 0.267 128 T C 1.835 176.578 174.700 0.072 0.000 1.036 128 T CA 1.711 63.865 62.100 0.090 0.000 1.148 128 T CB -0.448 68.478 68.868 0.096 0.000 0.863 128 T HN 0.438 nan 8.240 nan 0.000 0.436 129 L N 0.281 121.542 121.223 0.062 0.000 2.131 129 L HA -0.001 4.339 4.340 0.000 0.000 0.210 129 L C 2.524 179.464 176.870 0.117 0.000 1.092 129 L CA 2.099 56.995 54.840 0.093 0.000 0.759 129 L CB -0.418 41.697 42.059 0.092 0.000 0.903 129 L HN 0.411 nan 8.230 nan 0.000 0.435 130 E N 0.145 120.322 120.200 -0.038 0.000 2.150 130 E HA -0.212 4.138 4.350 0.000 0.000 0.193 130 E C 2.123 178.585 176.600 -0.229 0.000 0.985 130 E CA 1.285 57.425 56.400 -0.435 0.000 0.814 130 E CB -0.101 29.070 29.700 -0.882 0.000 0.752 130 E HN 0.671 nan 8.360 nan 0.000 0.466 131 I N 0.356 120.875 120.570 -0.084 0.000 2.113 131 I HA -0.245 3.925 4.170 0.000 0.000 0.238 131 I C 2.287 178.419 176.117 0.025 0.000 1.070 131 I CA 1.138 62.413 61.300 -0.042 0.000 1.332 131 I CB -0.509 37.490 38.000 -0.001 0.000 1.044 131 I HN 0.163 nan 8.210 nan 0.000 0.402 132 F N 1.592 121.519 119.950 -0.038 0.000 2.115 132 F HA -0.289 4.238 4.527 0.000 0.000 0.300 132 F C 2.334 178.130 175.800 -0.008 0.000 1.092 132 F CA 1.855 59.847 58.000 -0.013 0.000 1.245 132 F CB -0.278 38.725 39.000 0.005 0.000 0.995 132 F HN -0.207 nan 8.300 nan 0.000 0.481 133 V N 0.438 120.479 119.914 0.212 0.000 2.237 133 V HA -0.254 3.866 4.120 0.000 0.000 0.245 133 V C 2.812 178.894 176.094 -0.020 0.000 1.046 133 V CA 1.998 64.374 62.300 0.127 0.000 1.007 133 V CB -1.698 30.239 31.823 0.190 0.000 0.638 133 V HN 0.551 nan 8.190 nan 0.000 0.445 134 G N -0.401 108.362 108.800 -0.063 0.000 2.553 134 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 134 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 134 G C 1.626 176.482 174.900 -0.073 0.000 1.195 134 G CA 1.627 46.687 45.100 -0.067 0.000 0.779 134 G HN 0.433 nan 8.290 nan 0.000 0.577 135 M N 0.621 120.152 119.600 -0.116 0.000 2.065 135 M HA -0.091 4.389 4.480 0.000 0.000 0.259 135 M C 2.964 179.173 176.300 -0.152 0.000 1.069 135 M CA 1.741 56.962 55.300 -0.132 0.000 1.110 135 M CB -0.398 32.103 32.600 -0.164 0.000 1.328 135 M HN 0.208 nan 8.290 nan 0.000 0.405 136 S N 0.607 116.164 115.700 -0.238 0.000 2.387 136 S HA -0.136 4.334 4.470 0.000 0.000 0.230 136 S C 1.965 176.514 174.600 -0.086 0.000 1.035 136 S CA 1.358 59.432 58.200 -0.209 0.000 1.014 136 S CB -1.013 62.014 63.200 -0.287 0.000 0.836 136 S HN 0.710 nan 8.310 nan 0.000 0.466 137 G N 2.262 111.034 108.800 -0.048 0.000 2.545 137 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 137 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 137 G C 1.317 176.218 174.900 0.001 0.000 1.218 137 G CA 1.090 46.194 45.100 0.007 0.000 0.787 137 G HN 0.497 nan 8.290 nan 0.000 0.571 138 I N 1.652 122.213 120.570 -0.015 0.000 2.118 138 I HA -0.283 3.887 4.170 0.000 0.000 0.241 138 I C 3.376 179.490 176.117 -0.006 0.000 1.070 138 I CA 1.296 62.590 61.300 -0.011 0.000 1.327 138 I CB -0.582 37.401 38.000 -0.027 0.000 1.034 138 I HN 0.274 nan 8.210 nan 0.000 0.405 139 A N 1.237 124.038 122.820 -0.031 0.000 1.884 139 A HA -0.220 4.100 4.320 0.000 0.000 0.219 139 A C 2.350 179.936 177.584 0.003 0.000 1.197 139 A CA 1.808 53.829 52.037 -0.027 0.000 0.637 139 A CB -1.029 17.933 19.000 -0.062 0.000 0.827 139 A HN 0.423 nan 8.150 nan 0.000 0.450 140 L N -0.602 120.624 121.223 0.005 0.000 2.046 140 L HA -0.178 4.162 4.340 0.000 0.000 0.208 140 L C 2.930 179.845 176.870 0.074 0.000 1.077 140 L CA 1.600 56.462 54.840 0.036 0.000 0.747 140 L CB -0.613 41.464 42.059 0.030 0.000 0.896 140 L HN 0.386 nan 8.230 nan 0.000 0.432 141 S N -0.587 115.150 115.700 0.062 0.000 2.353 141 S HA -0.193 4.277 4.470 0.000 0.000 0.222 141 S C 1.980 176.660 174.600 0.133 0.000 1.035 141 S CA 1.966 60.219 58.200 0.090 0.000 1.025 141 S CB -0.448 62.782 63.200 0.051 0.000 0.902 141 S HN 0.443 nan 8.310 nan 0.000 0.440 142 T N 1.718 116.327 114.554 0.093 0.000 2.665 142 T HA -0.111 4.239 4.350 0.000 0.000 0.268 142 T C 2.054 176.816 174.700 0.104 0.000 1.035 142 T CA 1.437 63.590 62.100 0.090 0.000 1.151 142 T CB -1.061 67.840 68.868 0.055 0.000 0.862 142 T HN 0.558 nan 8.240 nan 0.000 0.438 143 G N 1.545 110.403 108.800 0.097 0.000 2.476 143 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 143 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 143 G C 1.502 176.490 174.900 0.147 0.000 1.164 143 G CA 0.738 45.911 45.100 0.122 0.000 0.768 143 G HN 0.448 nan 8.290 nan 0.000 0.560 144 L N 0.039 121.352 121.223 0.151 0.000 2.017 144 L HA -0.107 4.233 4.340 0.000 0.000 0.208 144 L C 3.054 179.901 176.870 -0.038 0.000 1.073 144 L CA 0.692 55.606 54.840 0.123 0.000 0.745 144 L CB -0.765 41.469 42.059 0.292 0.000 0.894 144 L HN 0.102 nan 8.230 nan 0.000 0.432 145 V N -0.156 119.774 119.914 0.027 0.000 2.282 145 V HA -0.357 3.763 4.120 0.000 0.000 0.249 145 V C 2.264 178.107 176.094 -0.419 0.000 1.057 145 V CA 2.340 64.547 62.300 -0.155 0.000 1.032 145 V CB -0.618 31.184 31.823 -0.035 0.000 0.645 145 V HN 0.348 nan 8.190 nan 0.000 0.447 146 F N 1.131 120.910 119.950 -0.285 0.000 2.163 146 F HA 0.003 4.530 4.527 0.000 0.000 0.297 146 F C 2.284 178.029 175.800 -0.091 0.000 1.094 146 F CA 1.084 58.978 58.000 -0.177 0.000 1.290 146 F CB -0.569 38.442 39.000 0.018 0.000 1.017 146 F HN 0.066 nan 8.300 nan 0.000 0.483 147 A N 0.584 123.376 122.820 -0.047 0.000 2.042 147 A HA -0.239 4.081 4.320 0.000 0.000 0.222 147 A C 2.280 179.697 177.584 -0.278 0.000 1.167 147 A CA 1.973 53.951 52.037 -0.098 0.000 0.649 147 A CB -0.688 18.335 19.000 0.038 0.000 0.809 147 A HN 0.518 nan 8.150 nan 0.000 0.457 148 R N -2.074 118.187 120.500 -0.398 0.000 2.080 148 R HA 0.075 4.415 4.340 0.000 0.000 0.222 148 R C 1.779 177.933 176.300 -0.243 0.000 1.107 148 R CA 0.951 56.768 56.100 -0.472 0.000 0.980 148 R CB -0.351 29.451 30.300 -0.831 0.000 0.879 148 R HN 0.467 nan 8.270 nan 0.000 0.439 149 F N 1.441 121.219 119.950 -0.288 0.000 2.126 149 F HA -0.142 4.385 4.527 0.000 0.000 0.299 149 F C 2.530 178.093 175.800 -0.395 0.000 1.096 149 F CA 0.974 58.809 58.000 -0.275 0.000 1.255 149 F CB -1.119 37.696 39.000 -0.308 0.000 0.997 149 F HN 0.057 nan 8.300 nan 0.000 0.479 150 A N 0.123 122.700 122.820 -0.406 0.000 2.024 150 A HA -0.178 4.142 4.320 0.000 0.000 0.220 150 A C 1.381 178.863 177.584 -0.169 0.000 1.164 150 A CA 0.420 52.255 52.037 -0.336 0.000 0.643 150 A CB -0.795 18.004 19.000 -0.334 0.000 0.806 150 A HN 0.237 nan 8.150 nan 0.000 0.451 151 R N 0.406 120.805 120.500 -0.169 0.000 2.523 151 R HA 0.093 4.433 4.340 0.000 0.000 0.281 151 R C -2.440 173.801 176.300 -0.099 0.000 0.969 151 R CA -1.010 55.005 56.100 -0.141 0.000 1.093 151 R CB -0.520 29.670 30.300 -0.183 0.000 0.917 151 R HN 0.222 nan 8.270 nan 0.000 0.408 152 P HA -0.009 nan 4.420 nan 0.000 0.268 152 P C 0.024 177.290 177.300 -0.055 0.000 1.208 152 P CA 0.117 63.184 63.100 -0.055 0.000 0.777 152 P CB 0.673 32.347 31.700 -0.043 0.000 0.875 153 R N 1.885 122.359 120.500 -0.043 0.000 2.098 153 R HA 0.277 4.617 4.340 0.000 0.000 0.203 153 R C 0.586 176.866 176.300 -0.034 0.000 1.166 153 R CA 0.038 56.114 56.100 -0.040 0.000 1.090 153 R CB -0.473 29.806 30.300 -0.035 0.000 0.992 153 R HN 0.446 nan 8.270 nan 0.000 0.477 154 A N 2.453 125.258 122.820 -0.026 0.000 2.526 154 A HA 0.351 4.671 4.320 0.000 0.000 0.267 154 A C 0.115 177.687 177.584 -0.020 0.000 1.095 154 A CA 0.460 52.485 52.037 -0.020 0.000 0.775 154 A CB -0.341 18.655 19.000 -0.006 0.000 1.036 154 A HN 0.354 nan 8.150 nan 0.000 0.510 155 K N 2.555 122.938 120.400 -0.029 0.000 2.156 155 K HA 0.769 5.089 4.320 0.000 0.000 0.250 155 K C -0.723 175.853 176.600 -0.041 0.000 0.955 155 K CA -0.444 55.827 56.287 -0.027 0.000 0.855 155 K CB 1.075 33.553 32.500 -0.036 0.000 1.101 155 K HN 0.712 nan 8.250 nan 0.000 0.434 156 I N 2.937 123.485 120.570 -0.037 0.000 2.411 156 I HA 0.321 4.491 4.170 0.000 0.000 0.284 156 I C 0.220 176.192 176.117 -0.242 0.000 1.012 156 I CA -0.807 60.424 61.300 -0.115 0.000 1.119 156 I CB 1.722 39.656 38.000 -0.110 0.000 1.261 156 I HN 0.873 nan 8.210 nan 0.000 0.448 157 M N 4.431 123.844 119.600 -0.312 0.000 2.249 157 M HA 0.608 5.088 4.480 0.000 0.000 0.351 157 M C -1.530 174.542 176.300 -0.380 0.000 1.180 157 M CA 0.393 55.522 55.300 -0.285 0.000 1.127 157 M CB 0.823 33.191 32.600 -0.386 0.000 1.546 157 M HN 0.185 nan 8.290 nan 0.000 0.461 158 F N 1.245 121.160 119.950 -0.058 0.000 2.507 158 F HA 0.707 5.234 4.527 0.000 0.000 0.327 158 F C 0.376 176.319 175.800 0.237 0.000 1.068 158 F CA -1.088 56.926 58.000 0.023 0.000 0.965 158 F CB 1.692 40.414 39.000 -0.463 0.000 1.192 158 F HN 0.812 nan 8.300 nan 0.000 0.476 159 A N 1.304 124.490 122.820 0.610 0.000 2.484 159 A HA 0.467 4.787 4.320 0.000 0.000 0.268 159 A C 1.567 179.463 177.584 0.520 0.000 1.114 159 A CA 0.175 52.506 52.037 0.491 0.000 0.780 159 A CB -0.165 18.990 19.000 0.259 0.000 1.061 159 A HN 1.060 nan 8.150 nan 0.000 0.505 160 R N 1.988 122.712 120.500 0.374 0.000 2.226 160 R HA -0.140 4.200 4.340 0.000 0.000 0.246 160 R C 0.304 176.707 176.300 0.173 0.000 1.161 160 R CA 2.285 58.514 56.100 0.216 0.000 0.997 160 R CB -1.185 29.175 30.300 0.100 0.000 0.870 160 R HN 0.946 nan 8.270 nan 0.000 0.465 161 H N -2.232 117.092 119.070 0.424 0.000 2.600 161 H HA 0.703 5.259 4.556 0.000 0.000 0.357 161 H C -0.288 175.056 175.328 0.026 0.000 1.106 161 H CA -0.087 56.098 56.048 0.228 0.000 1.193 161 H CB 2.095 31.862 29.762 0.009 0.000 1.594 161 H HN 0.488 nan 8.280 nan 0.000 0.526 162 A N 2.343 125.042 122.820 -0.201 0.000 2.299 162 A HA 0.757 5.077 4.320 0.000 0.000 0.332 162 A C -0.695 176.632 177.584 -0.428 0.000 1.131 162 A CA -0.611 51.131 52.037 -0.492 0.000 0.844 162 A CB 0.418 18.818 19.000 -1.001 0.000 1.251 162 A HN 0.696 nan 8.150 nan 0.000 0.486 163 I N -2.206 118.107 120.570 -0.430 0.000 2.769 163 I HA 0.742 4.912 4.170 0.000 0.000 0.298 163 I C -1.107 174.754 176.117 -0.427 0.000 1.128 163 I CA -0.891 60.149 61.300 -0.434 0.000 1.031 163 I CB 2.142 39.893 38.000 -0.415 0.000 1.235 163 I HN 0.219 nan 8.210 nan 0.000 0.423 164 V N 4.860 124.466 119.914 -0.515 0.000 2.407 164 V HA 0.727 4.847 4.120 0.000 0.000 0.291 164 V C -0.221 175.720 176.094 -0.256 0.000 1.018 164 V CA -0.410 61.611 62.300 -0.467 0.000 0.842 164 V CB 1.154 32.444 31.823 -0.888 0.000 0.996 164 V HN 0.973 nan 8.190 nan 0.000 0.426 165 R N 5.187 125.613 120.500 -0.123 0.000 2.698 165 R HA 0.610 4.950 4.340 0.000 0.000 0.275 165 R C -3.224 173.119 176.300 0.072 0.000 1.001 165 R CA -2.038 54.052 56.100 -0.017 0.000 0.896 165 R CB 2.699 33.015 30.300 0.027 0.000 1.218 165 R HN 0.360 nan 8.270 nan 0.000 0.462 166 P HA 0.048 nan 4.420 nan 0.000 0.264 166 P C -1.582 175.823 177.300 0.175 0.000 1.229 166 P CA 0.343 63.522 63.100 0.132 0.000 0.780 166 P CB -0.077 31.696 31.700 0.122 0.000 0.808 167 F N 4.228 124.189 119.950 0.018 0.000 2.499 167 F HA 0.374 4.901 4.527 0.000 0.000 0.333 167 F C 0.658 176.469 175.800 0.018 0.000 1.138 167 F CA -0.639 57.371 58.000 0.017 0.000 0.945 167 F CB 1.045 40.053 39.000 0.012 0.000 1.181 167 F HN 0.210 nan 8.300 nan 0.000 0.435 168 N N 3.943 122.369 118.700 -0.456 0.000 2.725 168 N HA -0.190 4.550 4.740 0.000 0.000 0.249 168 N C 0.599 176.062 175.510 -0.079 0.000 1.103 168 N CA 1.830 54.702 53.050 -0.296 0.000 0.707 168 N CB -1.014 37.325 38.487 -0.247 0.000 1.043 168 N HN 1.365 nan 8.380 nan 0.000 0.553 169 G N -1.908 106.867 108.800 -0.041 0.000 2.493 169 G HA2 -0.274 3.686 3.960 0.000 0.000 0.206 169 G HA3 -0.274 3.686 3.960 0.000 0.000 0.206 169 G C 0.157 175.084 174.900 0.045 0.000 1.109 169 G CA 0.121 45.223 45.100 0.004 0.000 0.689 169 G HN 0.506 nan 8.290 nan 0.000 0.516 170 R N 0.085 120.627 120.500 0.070 0.000 2.573 170 R HA 0.643 4.983 4.340 0.000 0.000 0.272 170 R C 0.155 176.517 176.300 0.104 0.000 1.009 170 R CA -0.969 55.184 56.100 0.088 0.000 1.059 170 R CB 0.724 31.074 30.300 0.084 0.000 1.112 170 R HN 0.137 nan 8.270 nan 0.000 0.517 171 M N 2.901 122.559 119.600 0.096 0.000 2.341 171 M HA 0.037 4.517 4.480 0.000 0.000 0.336 171 M C 0.085 176.415 176.300 0.050 0.000 1.489 171 M CA 0.514 55.864 55.300 0.082 0.000 1.278 171 M CB -0.022 32.630 32.600 0.088 0.000 1.657 171 M HN 0.713 nan 8.290 nan 0.000 0.455 172 T N 2.141 116.718 114.554 0.038 0.000 2.949 172 T HA 0.768 5.118 4.350 0.000 0.000 0.287 172 T C -0.719 173.937 174.700 -0.075 0.000 1.034 172 T CA -0.978 61.107 62.100 -0.024 0.000 1.018 172 T CB 2.117 70.975 68.868 -0.017 0.000 1.135 172 T HN 0.516 nan 8.240 nan 0.000 0.532 173 L N 1.159 122.327 121.223 -0.091 0.000 2.346 173 L HA 0.810 5.150 4.340 0.000 0.000 0.274 173 L C -1.128 175.657 176.870 -0.142 0.000 1.007 173 L CA -0.852 53.903 54.840 -0.141 0.000 0.818 173 L CB 1.585 43.588 42.059 -0.094 0.000 1.284 173 L HN 0.868 nan 8.230 nan 0.000 0.424 174 M N 5.602 125.096 119.600 -0.177 0.000 2.501 174 M HA 0.735 5.215 4.480 0.000 0.000 0.293 174 M C -1.319 174.893 176.300 -0.147 0.000 1.192 174 M CA -1.018 54.197 55.300 -0.143 0.000 0.886 174 M CB 2.483 35.042 32.600 -0.070 0.000 1.710 174 M HN 0.523 nan 8.290 nan 0.000 0.457 175 V N 0.403 120.188 119.914 -0.216 0.000 2.851 175 V HA 0.793 4.913 4.120 0.000 0.000 0.307 175 V C -1.293 174.612 176.094 -0.315 0.000 1.129 175 V CA -0.836 61.307 62.300 -0.261 0.000 0.932 175 V CB 2.114 33.598 31.823 -0.565 0.000 1.024 175 V HN 1.047 nan 8.190 nan 0.000 0.426 176 R N 3.938 124.164 120.500 -0.457 0.000 2.711 176 R HA 0.999 5.339 4.340 0.000 0.000 0.284 176 R C -0.563 175.688 176.300 -0.082 0.000 0.968 176 R CA -0.181 55.660 56.100 -0.432 0.000 0.924 176 R CB 2.268 32.107 30.300 -0.769 0.000 1.162 176 R HN 1.460 nan 8.270 nan 0.000 0.465 177 A N 1.353 124.193 122.820 0.032 0.000 2.532 177 A HA 0.917 5.237 4.320 0.000 0.000 0.290 177 A C -1.484 176.163 177.584 0.105 0.000 1.143 177 A CA -0.468 51.626 52.037 0.095 0.000 0.728 177 A CB 2.103 20.891 19.000 -0.353 0.000 1.317 177 A HN 1.079 nan 8.150 nan 0.000 0.414 178 A N 0.601 123.394 122.820 -0.046 0.000 2.589 178 A HA 0.636 4.956 4.320 0.000 0.000 0.296 178 A C -0.842 176.639 177.584 -0.171 0.000 1.062 178 A CA -0.705 51.216 52.037 -0.194 0.000 0.686 178 A CB 0.849 19.856 19.000 0.012 0.000 1.282 178 A HN 0.928 nan 8.150 nan 0.000 0.404 179 N N 0.584 119.217 118.700 -0.111 0.000 2.357 179 N HA 0.274 5.014 4.740 0.000 0.000 0.257 179 N C 0.860 176.267 175.510 -0.172 0.000 1.250 179 N CA 0.981 54.068 53.050 0.062 0.000 0.862 179 N CB 1.197 39.765 38.487 0.135 0.000 1.066 179 N HN 0.819 nan 8.380 nan 0.000 0.468 180 A N 2.843 125.567 122.820 -0.160 0.000 2.127 180 A HA 0.327 4.647 4.320 0.000 0.000 0.204 180 A C 1.324 178.799 177.584 -0.182 0.000 1.243 180 A CA 0.754 52.639 52.037 -0.252 0.000 0.887 180 A CB -0.188 18.662 19.000 -0.249 0.000 0.933 180 A HN 0.735 nan 8.150 nan 0.000 0.479 181 R N -1.595 118.840 120.500 -0.108 0.000 2.603 181 R HA 0.648 4.988 4.340 0.000 0.000 0.231 181 R C 1.452 177.712 176.300 -0.067 0.000 1.263 181 R CA 0.718 56.770 56.100 -0.081 0.000 1.102 181 R CB -1.088 29.179 30.300 -0.054 0.000 1.527 181 R HN 0.701 nan 8.270 nan 0.000 0.554 182 Q N 0.320 120.091 119.800 -0.049 0.000 2.172 182 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 182 Q C 0.575 176.561 176.000 -0.024 0.000 0.964 182 Q CA 1.526 57.307 55.803 -0.036 0.000 0.855 182 Q CB -0.636 28.084 28.738 -0.030 0.000 0.918 182 Q HN 0.775 nan 8.270 nan 0.000 0.444 183 N N 0.094 118.781 118.700 -0.022 0.000 2.497 183 N HA 0.391 5.131 4.740 0.000 0.000 0.268 183 N C -0.782 174.731 175.510 0.005 0.000 1.171 183 N CA -0.127 52.916 53.050 -0.011 0.000 0.948 183 N CB 1.689 40.166 38.487 -0.015 0.000 1.069 183 N HN 0.285 nan 8.380 nan 0.000 0.460 184 V N 2.925 122.850 119.914 0.018 0.000 2.567 184 V HA 0.346 4.466 4.120 0.000 0.000 0.289 184 V C 0.562 176.691 176.094 0.058 0.000 1.049 184 V CA -0.559 61.769 62.300 0.047 0.000 0.969 184 V CB 0.919 32.770 31.823 0.047 0.000 0.995 184 V HN 0.560 nan 8.190 nan 0.000 0.471 185 I N 3.517 124.154 120.570 0.112 0.000 2.411 185 I HA 0.653 4.823 4.170 0.000 0.000 0.284 185 I C 0.178 176.407 176.117 0.187 0.000 1.012 185 I CA -0.231 61.118 61.300 0.082 0.000 1.119 185 I CB 1.507 39.500 38.000 -0.011 0.000 1.261 185 I HN 0.768 nan 8.210 nan 0.000 0.448 186 A N 4.518 127.405 122.820 0.113 0.000 2.346 186 A HA 0.722 5.042 4.320 0.000 0.000 0.313 186 A C 0.033 177.645 177.584 0.047 0.000 1.140 186 A CA -0.353 51.773 52.037 0.149 0.000 0.826 186 A CB 1.198 20.259 19.000 0.100 0.000 1.332 186 A HN 0.687 nan 8.150 nan 0.000 0.457 187 E N -1.717 118.505 120.200 0.036 0.000 2.252 187 E HA -0.075 4.275 4.350 0.000 0.000 0.199 187 E C -0.386 176.175 176.600 -0.066 0.000 1.352 187 E CA 0.988 57.368 56.400 -0.034 0.000 0.682 187 E CB -1.677 28.006 29.700 -0.029 0.000 1.142 187 E HN 1.556 nan 8.360 nan 0.000 0.367 188 A N 3.350 126.101 122.820 -0.115 0.000 2.330 188 A HA 0.815 5.135 4.320 0.000 0.000 0.327 188 A C 0.187 177.766 177.584 -0.009 0.000 1.155 188 A CA -0.190 51.750 52.037 -0.162 0.000 0.803 188 A CB 0.863 19.550 19.000 -0.522 0.000 1.208 188 A HN 0.421 nan 8.150 nan 0.000 0.477 189 R N 1.300 121.851 120.500 0.085 0.000 2.732 189 R HA 0.868 5.208 4.340 0.000 0.000 0.278 189 R C -0.720 175.744 176.300 0.273 0.000 0.976 189 R CA -0.297 55.928 56.100 0.208 0.000 0.963 189 R CB 1.855 32.224 30.300 0.115 0.000 1.150 189 R HN 0.922 nan 8.270 nan 0.000 0.478 190 A N 2.254 125.272 122.820 0.330 0.000 2.475 190 A HA 0.594 4.914 4.320 0.000 0.000 0.301 190 A C -1.341 176.312 177.584 0.115 0.000 1.059 190 A CA -1.028 51.120 52.037 0.186 0.000 0.710 190 A CB 1.891 20.915 19.000 0.040 0.000 1.288 190 A HN 0.750 nan 8.150 nan 0.000 0.408 191 K N 1.007 121.449 120.400 0.070 0.000 2.378 191 K HA 0.624 4.944 4.320 0.000 0.000 0.252 191 K C -1.239 175.375 176.600 0.024 0.000 0.931 191 K CA -0.272 56.043 56.287 0.047 0.000 0.794 191 K CB 2.457 34.983 32.500 0.043 0.000 1.181 191 K HN 0.747 nan 8.250 nan 0.000 0.425 192 M N 2.691 122.292 119.600 0.002 0.000 2.321 192 M HA 0.443 4.923 4.480 0.000 0.000 0.315 192 M C -1.209 175.070 176.300 -0.035 0.000 1.052 192 M CA -0.654 54.633 55.300 -0.020 0.000 0.936 192 M CB 1.413 33.974 32.600 -0.064 0.000 1.639 192 M HN 0.468 nan 8.290 nan 0.000 0.433 193 R N 2.453 122.945 120.500 -0.013 0.000 2.912 193 R HA 0.820 5.160 4.340 0.000 0.000 0.262 193 R C -1.846 174.461 176.300 0.010 0.000 1.057 193 R CA -0.644 55.455 56.100 -0.003 0.000 0.981 193 R CB 1.945 32.251 30.300 0.010 0.000 1.201 193 R HN 0.641 nan 8.270 nan 0.000 0.484 194 L N 0.403 121.653 121.223 0.046 0.000 2.410 194 L HA 0.883 5.223 4.340 0.000 0.000 0.270 194 L C -1.182 175.768 176.870 0.132 0.000 0.983 194 L CA -0.269 54.619 54.840 0.080 0.000 0.822 194 L CB 1.868 43.968 42.059 0.069 0.000 1.285 194 L HN 0.728 nan 8.230 nan 0.000 0.409 195 M N 4.861 124.525 119.600 0.107 0.000 2.181 195 M HA 0.931 5.411 4.480 0.000 0.000 0.323 195 M C -0.496 175.869 176.300 0.108 0.000 1.004 195 M CA -0.427 54.932 55.300 0.098 0.000 0.941 195 M CB 1.466 34.095 32.600 0.049 0.000 1.579 195 M HN 0.766 nan 8.290 nan 0.000 0.427 196 R N 0.482 121.061 120.500 0.132 0.000 2.752 196 R HA 0.981 5.321 4.340 0.000 0.000 0.271 196 R C -0.171 176.184 176.300 0.092 0.000 1.026 196 R CA -0.235 55.926 56.100 0.102 0.000 0.901 196 R CB 0.900 31.257 30.300 0.095 0.000 1.243 196 R HN 1.212 nan 8.270 nan 0.000 0.463 208 K N 2.771 123.165 120.400 -0.009 0.000 2.087 208 K HA 0.948 5.268 4.320 0.000 0.000 0.255 208 K C -0.460 176.046 176.600 -0.157 0.000 0.988 208 K CA -0.331 55.892 56.287 -0.106 0.000 0.915 208 K CB 1.324 33.734 32.500 -0.150 0.000 1.043 208 K HN 0.712 nan 8.250 nan 0.000 0.457 209 I N 3.465 123.881 120.570 -0.257 0.000 2.382 209 I HA 0.263 4.433 4.170 0.000 0.000 0.285 209 I C -0.412 175.545 176.117 -0.267 0.000 1.007 209 I CA -0.868 60.328 61.300 -0.173 0.000 1.142 209 I CB 1.233 39.184 38.000 -0.081 0.000 1.289 209 I HN 0.691 nan 8.210 nan 0.000 0.453 210 H N 4.678 123.749 119.070 0.001 0.000 2.463 210 H HA 0.333 4.889 4.556 0.000 0.000 0.332 210 H C -0.913 174.405 175.328 -0.017 0.000 1.127 210 H CA -0.682 55.366 56.048 -0.000 0.000 1.238 210 H CB 2.218 31.985 29.762 0.008 0.000 1.478 210 H HN 0.471 nan 8.280 nan 0.000 0.499 211 D N 2.868 123.322 120.400 0.091 0.000 2.225 211 D HA 0.212 4.852 4.640 0.000 0.000 0.248 211 D C -0.122 176.179 176.300 0.001 0.000 1.096 211 D CA -0.347 53.673 54.000 0.033 0.000 0.863 211 D CB 1.702 42.520 40.800 0.030 0.000 1.156 211 D HN 0.281 nan 8.370 nan 0.000 0.450 212 L N 2.355 123.522 121.223 -0.095 0.000 2.280 212 L HA 0.271 4.611 4.340 0.000 0.000 0.287 212 L C 0.886 177.695 176.870 -0.102 0.000 1.023 212 L CA -0.936 53.728 54.840 -0.293 0.000 0.819 212 L CB 1.012 42.643 42.059 -0.712 0.000 1.212 212 L HN 0.266 nan 8.230 nan 0.000 0.420 213 K N 5.375 125.848 120.400 0.122 0.000 2.395 213 K HA 0.321 4.641 4.320 0.000 0.000 0.283 213 K C -0.317 176.439 176.600 0.261 0.000 1.068 213 K CA 0.082 56.480 56.287 0.186 0.000 1.039 213 K CB -0.335 32.270 32.500 0.176 0.000 0.924 213 K HN 0.552 nan 8.250 nan 0.000 0.468 214 L N 2.996 124.311 121.223 0.153 0.000 2.380 214 L HA 0.083 4.423 4.340 0.000 0.000 0.273 214 L C 2.097 179.051 176.870 0.141 0.000 1.138 214 L CA -0.246 54.680 54.840 0.144 0.000 0.832 214 L CB 1.646 43.773 42.059 0.113 0.000 1.124 214 L HN 0.631 nan 8.230 nan 0.000 0.454 215 V N 3.690 123.678 119.914 0.123 0.000 2.469 215 V HA -0.153 3.967 4.120 0.000 0.000 0.251 215 V C 1.019 177.197 176.094 0.141 0.000 1.064 215 V CA 1.700 64.065 62.300 0.108 0.000 1.066 215 V CB -0.240 31.630 31.823 0.078 0.000 0.667 215 V HN 0.832 nan 8.190 nan 0.000 0.461 216 R N -0.665 119.957 120.500 0.203 0.000 2.538 216 R HA 0.344 4.684 4.340 0.000 0.000 0.292 216 R C 0.329 176.842 176.300 0.356 0.000 1.008 216 R CA -0.379 55.875 56.100 0.256 0.000 0.896 216 R CB 1.154 31.630 30.300 0.294 0.000 1.187 216 R HN 0.174 nan 8.270 nan 0.000 0.440 217 N N 1.665 120.527 118.700 0.269 0.000 2.402 217 N HA 0.020 4.760 4.740 0.000 0.000 0.174 217 N C -0.690 175.032 175.510 0.354 0.000 1.027 217 N CA 0.858 54.076 53.050 0.281 0.000 0.891 217 N CB 0.557 39.144 38.487 0.165 0.000 1.016 217 N HN 0.591 nan 8.380 nan 0.000 0.439 218 E N -0.690 119.634 120.200 0.207 0.000 2.312 218 E HA 0.290 4.640 4.350 0.000 0.000 0.267 218 E C -1.252 175.219 176.600 -0.214 0.000 0.894 218 E CA -0.573 55.856 56.400 0.048 0.000 0.773 218 E CB 2.268 31.976 29.700 0.014 0.000 1.241 218 E HN 0.090 nan 8.360 nan 0.000 0.432 219 H N 2.093 120.815 119.070 -0.581 0.000 2.906 219 H HA 0.239 4.795 4.556 0.000 0.000 0.324 219 H C -2.298 172.832 175.328 -0.331 0.000 0.973 219 H CA -2.051 53.569 56.048 -0.714 0.000 1.321 219 H CB 1.474 30.308 29.762 -1.546 0.000 1.535 219 H HN 0.240 nan 8.280 nan 0.000 0.518 220 P HA -0.168 nan 4.420 nan 0.000 0.210 220 P C 0.066 177.243 177.300 -0.205 0.000 1.189 220 P CA 0.948 63.863 63.100 -0.308 0.000 0.920 220 P CB 0.293 31.803 31.700 -0.317 0.000 0.782 221 I N -0.673 119.717 120.570 -0.301 0.000 2.417 221 I HA 0.235 4.405 4.170 0.000 0.000 0.283 221 I C 0.343 176.584 176.117 0.206 0.000 1.121 221 I CA -1.025 60.249 61.300 -0.044 0.000 1.211 221 I CB -0.881 37.083 38.000 -0.059 0.000 1.492 221 I HN -0.188 nan 8.210 nan 0.000 0.522 222 F N 5.969 126.027 119.950 0.180 0.000 2.780 222 F HA 0.092 4.619 4.527 0.000 0.000 0.299 222 F C 1.784 177.647 175.800 0.106 0.000 1.146 222 F CA 1.046 59.179 58.000 0.222 0.000 1.428 222 F CB 0.201 39.282 39.000 0.135 0.000 1.115 222 F HN 0.339 nan 8.300 nan 0.000 0.583 223 L N 0.778 122.083 121.223 0.137 0.000 2.450 223 L HA -0.057 4.283 4.340 0.000 0.000 0.225 223 L C 1.895 178.752 176.870 -0.021 0.000 1.145 223 L CA 2.253 57.131 54.840 0.064 0.000 0.801 223 L CB -1.811 40.290 42.059 0.069 0.000 0.924 223 L HN 0.580 nan 8.230 nan 0.000 0.447 224 L N -2.941 118.239 121.223 -0.072 0.000 2.737 224 L HA 0.863 5.203 4.340 0.000 0.000 0.182 224 L C 0.928 177.716 176.870 -0.138 0.000 1.361 224 L CA 0.394 55.207 54.840 -0.045 0.000 0.955 224 L CB -0.302 41.750 42.059 -0.013 0.000 1.267 224 L HN 0.257 nan 8.230 nan 0.000 0.572 225 G N -2.069 106.600 108.800 -0.219 0.000 2.684 225 G HA2 0.446 4.406 3.960 0.000 0.000 0.290 225 G HA3 0.446 4.406 3.960 0.000 0.000 0.290 225 G C -2.858 171.862 174.900 -0.300 0.000 1.425 225 G CA -0.301 44.645 45.100 -0.256 0.000 0.822 225 G HN 0.349 nan 8.290 nan 0.000 0.482 226 W N 1.221 122.256 121.300 -0.442 0.000 2.900 226 W HA 0.590 5.250 4.660 0.000 0.000 0.336 226 W C -1.497 174.883 176.519 -0.232 0.000 1.064 226 W CA -1.865 55.242 57.345 -0.397 0.000 1.237 226 W CB 1.964 31.258 29.460 -0.276 0.000 1.391 226 W HN 0.362 nan 8.180 nan 0.000 0.468 227 N N 5.869 124.692 118.700 0.205 0.000 2.699 227 N HA 0.278 5.018 4.740 0.000 0.000 0.232 227 N C -0.550 174.852 175.510 -0.179 0.000 1.027 227 N CA -0.055 52.929 53.050 -0.109 0.000 0.920 227 N CB 0.234 38.672 38.487 -0.082 0.000 1.148 227 N HN 0.394 nan 8.380 nan 0.000 0.509 228 M N 3.295 122.594 119.600 -0.503 0.000 2.217 228 M HA 0.330 4.810 4.480 0.000 0.000 0.354 228 M C 0.181 176.337 176.300 -0.240 0.000 1.225 228 M CA 0.181 55.187 55.300 -0.491 0.000 1.137 228 M CB 0.691 32.865 32.600 -0.710 0.000 1.576 228 M HN 0.328 nan 8.290 nan 0.000 0.461 229 M N 1.529 121.056 119.600 -0.122 0.000 2.421 229 M HA 0.524 5.004 4.480 0.000 0.000 0.287 229 M C -1.513 174.794 176.300 0.011 0.000 1.183 229 M CA -0.949 54.295 55.300 -0.094 0.000 0.916 229 M CB 2.174 34.665 32.600 -0.180 0.000 1.701 229 M HN 0.685 nan 8.290 nan 0.000 0.470 230 H N 1.191 120.210 119.070 -0.086 0.000 2.727 230 H HA 0.666 5.222 4.556 0.000 0.000 0.330 230 H C -1.969 173.350 175.328 -0.016 0.000 0.986 230 H CA -0.610 55.416 56.048 -0.037 0.000 1.251 230 H CB 1.642 31.380 29.762 -0.040 0.000 1.493 230 H HN 0.661 nan 8.280 nan 0.000 0.515 231 V N 7.240 126.903 119.914 -0.417 0.000 2.572 231 V HA 0.035 4.155 4.120 0.000 0.000 0.291 231 V C 0.959 176.764 176.094 -0.481 0.000 1.039 231 V CA -0.046 62.067 62.300 -0.311 0.000 1.055 231 V CB 0.620 32.367 31.823 -0.126 0.000 0.969 231 V HN 0.800 nan 8.190 nan 0.000 0.482 232 I N 5.015 125.468 120.570 -0.195 0.000 2.781 232 I HA 0.157 4.327 4.170 0.000 0.000 0.303 232 I C 0.526 176.762 176.117 0.197 0.000 1.161 232 I CA -0.415 60.873 61.300 -0.019 0.000 1.341 232 I CB -0.516 37.533 38.000 0.082 0.000 1.585 232 I HN 0.732 nan 8.210 nan 0.000 0.567 233 D N 0.885 121.342 120.400 0.095 0.000 2.453 233 D HA 0.060 4.700 4.640 0.000 0.000 0.282 233 D C 1.008 177.214 176.300 -0.156 0.000 1.222 233 D CA -0.292 53.761 54.000 0.088 0.000 1.079 233 D CB 0.595 41.385 40.800 -0.017 0.000 1.128 233 D HN 0.019 nan 8.370 nan 0.000 0.568 234 E N -0.588 119.309 120.200 -0.506 0.000 2.097 234 E HA -0.184 4.166 4.350 0.000 0.000 0.196 234 E C 2.053 178.434 176.600 -0.366 0.000 1.000 234 E CA 2.345 58.261 56.400 -0.806 0.000 0.804 234 E CB -0.377 29.017 29.700 -0.511 0.000 0.740 234 E HN 0.526 nan 8.360 nan 0.000 0.454 235 S N -0.112 115.490 115.700 -0.163 0.000 2.428 235 S HA -0.027 4.443 4.470 0.000 0.000 0.230 235 S C 1.336 175.959 174.600 0.038 0.000 1.014 235 S CA 0.334 58.506 58.200 -0.046 0.000 0.957 235 S CB -0.194 62.998 63.200 -0.013 0.000 0.784 235 S HN 0.121 nan 8.310 nan 0.000 0.499 236 S N 3.197 118.945 115.700 0.079 0.000 2.546 236 S HA 0.194 4.664 4.470 0.000 0.000 0.290 236 S C -1.753 172.959 174.600 0.188 0.000 1.290 236 S CA -1.137 57.188 58.200 0.208 0.000 1.069 236 S CB 0.636 63.971 63.200 0.224 0.000 0.846 236 S HN 0.168 nan 8.310 nan 0.000 0.495 237 P HA 0.030 nan 4.420 nan 0.000 0.228 237 P C 0.757 178.068 177.300 0.018 0.000 1.151 237 P CA 0.769 63.875 63.100 0.011 0.000 0.770 237 P CB 0.089 31.726 31.700 -0.106 0.000 0.786 238 L N -3.112 118.194 121.223 0.138 0.000 2.554 238 L HA 0.166 4.506 4.340 0.000 0.000 0.225 238 L C 0.942 177.911 176.870 0.164 0.000 1.104 238 L CA -0.483 54.440 54.840 0.138 0.000 0.866 238 L CB -0.297 41.873 42.059 0.184 0.000 1.047 238 L HN -0.055 nan 8.230 nan 0.000 0.468 239 F N 1.854 121.839 119.950 0.058 0.000 2.623 239 F HA 0.234 4.761 4.527 0.000 0.000 0.383 239 F C 1.345 177.164 175.800 0.032 0.000 1.077 239 F CA 0.674 58.700 58.000 0.044 0.000 1.268 239 F CB 0.317 39.335 39.000 0.030 0.000 1.053 239 F HN 0.145 nan 8.300 nan 0.000 0.571 240 G N 4.747 113.173 108.800 -0.624 0.000 2.374 240 G HA2 -0.274 3.686 3.960 0.000 0.000 0.289 240 G HA3 -0.274 3.686 3.960 0.000 0.000 0.289 240 G C -0.396 174.414 174.900 -0.150 0.000 1.004 240 G CA 0.400 45.261 45.100 -0.398 0.000 1.292 240 G HN 0.986 nan 8.290 nan 0.000 0.502 241 E N 0.584 120.712 120.200 -0.120 0.000 2.542 241 E HA 0.449 4.799 4.350 0.000 0.000 0.298 241 E C 0.664 177.204 176.600 -0.100 0.000 0.980 241 E CA -0.133 56.233 56.400 -0.057 0.000 0.792 241 E CB 0.500 30.213 29.700 0.020 0.000 1.463 241 E HN 0.584 nan 8.360 nan 0.000 0.389 242 T N 1.300 115.747 114.554 -0.179 0.000 2.856 242 T HA 0.171 4.521 4.350 0.000 0.000 0.306 242 T C -1.640 172.899 174.700 -0.268 0.000 1.062 242 T CA -1.186 60.724 62.100 -0.318 0.000 1.083 242 T CB 0.886 69.606 68.868 -0.247 0.000 0.984 242 T HN 0.171 nan 8.240 nan 0.000 0.542 243 P HA -0.073 nan 4.420 nan 0.000 0.217 243 P C 1.748 179.041 177.300 -0.013 0.000 1.148 243 P CA 2.024 65.046 63.100 -0.131 0.000 0.834 243 P CB -0.283 31.241 31.700 -0.292 0.000 0.783 244 E N -0.411 119.737 120.200 -0.087 0.000 2.107 244 E HA -0.167 4.183 4.350 0.000 0.000 0.191 244 E C 2.169 178.726 176.600 -0.072 0.000 0.982 244 E CA 1.561 57.925 56.400 -0.059 0.000 0.809 244 E CB -1.543 28.118 29.700 -0.066 0.000 0.756 244 E HN 0.205 nan 8.360 nan 0.000 0.459 245 S N -0.570 115.085 115.700 -0.075 0.000 2.419 245 S HA -0.048 4.422 4.470 0.000 0.000 0.233 245 S C 2.042 176.611 174.600 -0.052 0.000 1.016 245 S CA 1.102 59.267 58.200 -0.060 0.000 0.974 245 S CB -0.404 62.760 63.200 -0.059 0.000 0.786 245 S HN 0.514 nan 8.310 nan 0.000 0.492 246 L N 0.881 122.080 121.223 -0.040 0.000 1.993 246 L HA 0.011 4.351 4.340 0.000 0.000 0.206 246 L C 3.010 179.747 176.870 -0.221 0.000 1.074 246 L CA 1.183 55.993 54.840 -0.049 0.000 0.746 246 L CB -0.997 41.107 42.059 0.076 0.000 0.896 246 L HN 0.368 nan 8.230 nan 0.000 0.435 247 A N 0.446 122.987 122.820 -0.465 0.000 1.915 247 A HA -0.366 3.954 4.320 0.000 0.000 0.220 247 A C 2.362 179.783 177.584 -0.271 0.000 1.198 247 A CA 2.839 54.455 52.037 -0.702 0.000 0.647 247 A CB -1.251 17.447 19.000 -0.503 0.000 0.825 247 A HN 0.499 nan 8.150 nan 0.000 0.456 248 E N -1.350 118.758 120.200 -0.154 0.000 2.187 248 E HA -0.050 4.300 4.350 0.000 0.000 0.199 248 E C 1.895 178.459 176.600 -0.060 0.000 1.004 248 E CA 1.889 58.241 56.400 -0.080 0.000 0.813 248 E CB -1.200 28.466 29.700 -0.056 0.000 0.736 248 E HN 0.990 nan 8.360 nan 0.000 0.468 249 G N -2.861 105.900 108.800 -0.066 0.000 3.453 249 G HA2 0.402 4.362 3.960 0.000 0.000 0.263 249 G HA3 0.402 4.362 3.960 0.000 0.000 0.263 249 G C 0.972 175.859 174.900 -0.021 0.000 1.060 249 G CA 0.992 46.076 45.100 -0.028 0.000 0.793 249 G HN 1.323 nan 8.290 nan 0.000 0.532 250 R N -0.891 119.573 120.500 -0.059 0.000 3.336 250 R HA 0.017 4.357 4.340 0.000 0.000 0.260 250 R C 0.822 177.144 176.300 0.037 0.000 1.032 250 R CA 1.341 57.433 56.100 -0.013 0.000 0.693 250 R CB -2.777 27.536 30.300 0.022 0.000 1.134 250 R HN 2.002 nan 8.270 nan 0.000 0.433 251 A N -0.260 122.573 122.820 0.022 0.000 2.507 251 A HA 0.691 5.011 4.320 0.000 0.000 0.235 251 A C 0.711 178.373 177.584 0.130 0.000 1.070 251 A CA 1.011 53.094 52.037 0.077 0.000 0.768 251 A CB 0.433 19.480 19.000 0.078 0.000 1.011 251 A HN 1.687 nan 8.150 nan 0.000 0.502 252 M N 1.684 121.350 119.600 0.110 0.000 2.322 252 M HA 0.479 4.959 4.480 0.000 0.000 0.285 252 M C -2.013 174.351 176.300 0.106 0.000 1.119 252 M CA -0.710 54.657 55.300 0.110 0.000 0.953 252 M CB 1.715 34.358 32.600 0.070 0.000 1.701 252 M HN 0.670 nan 8.290 nan 0.000 0.479 253 L N 5.900 127.215 121.223 0.153 0.000 2.282 253 L HA 0.661 5.001 4.340 0.000 0.000 0.288 253 L C -1.901 175.101 176.870 0.221 0.000 1.033 253 L CA -0.110 54.833 54.840 0.172 0.000 0.807 253 L CB 1.256 43.424 42.059 0.182 0.000 1.209 253 L HN 0.715 nan 8.230 nan 0.000 0.423 254 L N 6.384 127.684 121.223 0.129 0.000 2.342 254 L HA 0.572 4.912 4.340 0.000 0.000 0.276 254 L C -0.431 176.490 176.870 0.084 0.000 0.997 254 L CA -0.571 54.311 54.840 0.069 0.000 0.838 254 L CB 1.741 43.801 42.059 0.001 0.000 1.224 254 L HN 0.393 nan 8.230 nan 0.000 0.416 255 V N 5.100 125.088 119.914 0.124 0.000 2.975 255 V HA 0.684 4.804 4.120 0.000 0.000 0.318 255 V C -0.293 175.809 176.094 0.012 0.000 1.077 255 V CA -0.509 61.857 62.300 0.110 0.000 1.000 255 V CB 2.132 34.120 31.823 0.275 0.000 1.066 255 V HN 0.740 nan 8.190 nan 0.000 0.452 256 M N 5.722 125.366 119.600 0.074 0.000 2.274 256 M HA 0.502 4.982 4.480 0.000 0.000 0.272 256 M C -2.458 173.926 176.300 0.140 0.000 1.053 256 M CA -0.186 55.169 55.300 0.090 0.000 0.978 256 M CB 1.615 34.238 32.600 0.038 0.000 1.836 256 M HN 0.542 nan 8.290 nan 0.000 0.484 257 I N 3.447 124.139 120.570 0.203 0.000 2.406 257 I HA 0.445 4.615 4.170 0.000 0.000 0.290 257 I C -0.280 175.882 176.117 0.076 0.000 0.999 257 I CA -0.394 60.995 61.300 0.148 0.000 1.124 257 I CB 2.098 40.185 38.000 0.145 0.000 1.289 257 I HN 0.672 nan 8.210 nan 0.000 0.441 258 E N 4.744 124.970 120.200 0.044 0.000 2.244 258 E HA 0.830 5.180 4.350 0.000 0.000 0.266 258 E C -0.858 175.722 176.600 -0.033 0.000 0.914 258 E CA -0.712 55.694 56.400 0.010 0.000 0.794 258 E CB 2.482 32.197 29.700 0.025 0.000 1.210 258 E HN 0.788 nan 8.360 nan 0.000 0.414 259 G N 0.803 109.574 108.800 -0.048 0.000 2.387 259 G HA2 0.308 4.268 3.960 0.000 0.000 0.294 259 G HA3 0.308 4.268 3.960 0.000 0.000 0.294 259 G C -1.381 173.491 174.900 -0.046 0.000 1.509 259 G CA -0.416 44.642 45.100 -0.069 0.000 0.806 259 G HN 0.538 nan 8.290 nan 0.000 0.546 260 S N -0.133 115.546 115.700 -0.035 0.000 2.489 260 S HA 0.541 5.011 4.470 0.000 0.000 0.291 260 S C -0.539 174.053 174.600 -0.014 0.000 1.151 260 S CA -0.672 57.517 58.200 -0.019 0.000 1.082 260 S CB 2.031 65.225 63.200 -0.010 0.000 1.019 260 S HN 0.662 nan 8.310 nan 0.000 0.492 261 D N 1.445 121.839 120.400 -0.010 0.000 2.346 261 D HA 0.009 4.649 4.640 0.000 0.000 0.267 261 D C 0.902 177.203 176.300 0.001 0.000 1.320 261 D CA 0.077 54.075 54.000 -0.003 0.000 0.951 261 D CB 0.429 41.225 40.800 -0.007 0.000 1.079 261 D HN 0.786 nan 8.370 nan 0.000 0.509 262 E N 1.825 122.027 120.200 0.005 0.000 2.455 262 E HA -0.136 4.214 4.350 0.000 0.000 0.202 262 E C 0.662 177.265 176.600 0.005 0.000 1.045 262 E CA 0.849 57.252 56.400 0.005 0.000 0.872 262 E CB 0.432 30.137 29.700 0.009 0.000 0.792 262 E HN 0.472 nan 8.360 nan 0.000 0.542 263 T N -1.575 112.981 114.554 0.003 0.000 3.037 263 T HA -0.027 4.323 4.350 0.000 0.000 0.252 263 T C 1.578 176.282 174.700 0.006 0.000 1.073 263 T CA 1.104 63.205 62.100 0.002 0.000 1.091 263 T CB 0.414 69.280 68.868 -0.003 0.000 0.935 263 T HN 0.252 nan 8.240 nan 0.000 0.488 264 T N -1.634 112.924 114.554 0.007 0.000 3.016 264 T HA 0.650 5.000 4.350 0.000 0.000 0.271 264 T C 1.510 176.220 174.700 0.017 0.000 0.968 264 T CA 0.625 62.733 62.100 0.015 0.000 0.891 264 T CB 0.232 69.106 68.868 0.010 0.000 1.149 264 T HN 0.340 nan 8.240 nan 0.000 0.524 265 A N 0.885 123.711 122.820 0.010 0.000 3.383 265 A HA -0.217 4.103 4.320 0.000 0.000 0.264 265 A C 0.435 178.024 177.584 0.007 0.000 1.154 265 A CA 1.029 53.072 52.037 0.009 0.000 1.179 265 A CB -2.391 16.618 19.000 0.014 0.000 1.133 265 A HN 0.679 nan 8.150 nan 0.000 0.933 266 Q N -0.009 119.795 119.800 0.006 0.000 2.271 266 Q HA 0.357 4.697 4.340 0.000 0.000 0.273 266 Q C 0.165 176.163 176.000 -0.003 0.000 1.051 266 Q CA 0.447 56.251 55.803 0.002 0.000 0.901 266 Q CB 1.393 30.129 28.738 -0.004 0.000 1.174 266 Q HN 0.844 nan 8.270 nan 0.000 0.385 267 V N 4.257 124.170 119.914 -0.002 0.000 2.326 267 V HA 0.348 4.468 4.120 0.000 0.000 0.249 267 V C 0.029 176.119 176.094 -0.007 0.000 1.114 267 V CA 0.082 62.379 62.300 -0.005 0.000 1.028 267 V CB -0.048 31.774 31.823 -0.002 0.000 1.170 267 V HN 0.761 nan 8.190 nan 0.000 0.494 268 M N 6.804 126.396 119.600 -0.013 0.000 2.180 268 M HA 0.672 5.152 4.480 0.000 0.000 0.358 268 M C -0.144 176.153 176.300 -0.007 0.000 1.233 268 M CA -0.309 54.984 55.300 -0.012 0.000 1.114 268 M CB 0.794 33.384 32.600 -0.016 0.000 1.594 268 M HN 0.922 nan 8.290 nan 0.000 0.467 269 Q N 2.646 122.450 119.800 0.006 0.000 2.348 269 Q HA 0.928 5.268 4.340 0.000 0.000 0.271 269 Q C -0.907 175.122 176.000 0.049 0.000 1.067 269 Q CA -0.486 55.332 55.803 0.025 0.000 0.839 269 Q CB 2.132 30.884 28.738 0.023 0.000 1.354 269 Q HN 1.424 nan 8.270 nan 0.000 0.447 270 A N 1.952 124.832 122.820 0.099 0.000 2.539 270 A HA 0.835 5.155 4.320 0.000 0.000 0.296 270 A C -1.325 176.373 177.584 0.191 0.000 1.073 270 A CA -0.875 51.262 52.037 0.166 0.000 0.700 270 A CB 2.073 21.222 19.000 0.248 0.000 1.296 270 A HN 0.781 nan 8.150 nan 0.000 0.405 271 R N 0.604 121.152 120.500 0.080 0.000 2.604 271 R HA 0.559 4.899 4.340 0.000 0.000 0.281 271 R C -1.622 174.432 176.300 -0.410 0.000 1.020 271 R CA -0.606 55.412 56.100 -0.137 0.000 0.899 271 R CB 2.024 32.263 30.300 -0.102 0.000 1.205 271 R HN 0.892 nan 8.270 nan 0.000 0.450 272 H N 0.736 119.305 119.070 -0.836 0.000 2.851 272 H HA 0.683 5.239 4.556 0.000 0.000 0.372 272 H C -1.758 173.094 175.328 -0.794 0.000 1.158 272 H CA -0.513 54.906 56.048 -1.049 0.000 1.159 272 H CB 2.334 30.964 29.762 -1.887 0.000 1.757 272 H HN 0.752 nan 8.280 nan 0.000 0.546 273 A N 3.955 126.079 122.820 -1.161 0.000 2.371 273 A HA 0.472 4.792 4.320 0.000 0.000 0.311 273 A C -1.481 175.664 177.584 -0.732 0.000 1.068 273 A CA -0.714 50.935 52.037 -0.647 0.000 0.744 273 A CB 1.359 20.113 19.000 -0.411 0.000 1.239 273 A HN 0.533 nan 8.150 nan 0.000 0.435 274 W N 1.545 122.771 121.300 -0.123 0.000 2.632 274 W HA 0.376 5.036 4.660 0.000 0.000 0.328 274 W C -0.182 176.302 176.519 -0.058 0.000 1.044 274 W CA -0.374 56.929 57.345 -0.070 0.000 1.225 274 W CB 1.577 31.029 29.460 -0.015 0.000 1.396 274 W HN 0.786 nan 8.180 nan 0.000 0.499 275 E N 1.488 121.762 120.200 0.122 0.000 2.349 275 E HA -0.022 4.328 4.350 0.000 0.000 0.262 275 E C 1.585 178.236 176.600 0.086 0.000 1.088 275 E CA -0.384 56.059 56.400 0.072 0.000 0.899 275 E CB 0.938 30.615 29.700 -0.038 0.000 1.044 275 E HN 0.439 nan 8.360 nan 0.000 0.420 276 H N 1.947 121.080 119.070 0.105 0.000 2.390 276 H HA -0.166 4.390 4.556 0.000 0.000 0.298 276 H C 0.878 176.289 175.328 0.138 0.000 1.106 276 H CA 1.760 57.881 56.048 0.122 0.000 1.297 276 H CB -0.141 29.695 29.762 0.124 0.000 1.375 276 H HN 0.568 nan 8.280 nan 0.000 0.509 277 D N 0.520 120.616 120.400 -0.507 0.000 2.363 277 D HA -0.079 4.561 4.640 0.000 0.000 0.226 277 D C 0.573 176.857 176.300 -0.026 0.000 1.020 277 D CA 0.332 54.202 54.000 -0.217 0.000 0.892 277 D CB -0.306 40.317 40.800 -0.295 0.000 0.900 277 D HN 0.303 nan 8.370 nan 0.000 0.531 278 D N -0.162 120.247 120.400 0.016 0.000 2.407 278 D HA 0.193 4.833 4.640 0.000 0.000 0.208 278 D C 0.504 176.861 176.300 0.095 0.000 1.083 278 D CA -0.210 53.855 54.000 0.108 0.000 0.844 278 D CB 0.867 41.760 40.800 0.156 0.000 0.967 278 D HN 0.324 nan 8.370 nan 0.000 0.506 279 I N 1.943 122.505 120.570 -0.012 0.000 2.352 279 I HA 0.163 4.333 4.170 0.000 0.000 0.290 279 I C 0.401 176.370 176.117 -0.247 0.000 1.036 279 I CA -0.270 60.899 61.300 -0.217 0.000 1.336 279 I CB 0.745 38.545 38.000 -0.332 0.000 1.407 279 I HN -0.428 nan 8.210 nan 0.000 0.497 280 R N 5.306 125.597 120.500 -0.347 0.000 2.265 280 R HA 0.310 4.650 4.340 0.000 0.000 0.319 280 R C -1.466 174.689 176.300 -0.242 0.000 1.006 280 R CA -0.632 55.255 56.100 -0.356 0.000 0.880 280 R CB 1.139 30.951 30.300 -0.814 0.000 1.077 280 R HN 0.453 nan 8.270 nan 0.000 0.454 281 W N 2.260 123.639 121.300 0.132 0.000 2.316 281 W HA 0.183 4.843 4.660 0.000 0.000 0.311 281 W C 0.403 177.096 176.519 0.290 0.000 1.217 281 W CA 0.128 57.547 57.345 0.124 0.000 1.199 281 W CB 0.455 29.988 29.460 0.121 0.000 1.202 281 W HN 0.787 nan 8.180 nan 0.000 0.528 282 H N -0.277 118.969 119.070 0.294 0.000 2.839 282 H HA -0.231 4.325 4.556 0.000 0.000 0.298 282 H C -0.512 174.796 175.328 -0.033 0.000 1.224 282 H CA 0.938 57.057 56.048 0.119 0.000 1.144 282 H CB -2.095 27.717 29.762 0.084 0.000 1.372 282 H HN 0.499 nan 8.280 nan 0.000 0.408 283 H N -0.936 118.135 119.070 0.002 0.000 2.649 283 H HA 0.920 5.476 4.556 0.000 0.000 0.337 283 H C 0.945 176.200 175.328 -0.120 0.000 1.282 283 H CA 0.187 56.192 56.048 -0.072 0.000 1.333 283 H CB 1.014 30.684 29.762 -0.154 0.000 1.787 283 H HN 0.502 nan 8.280 nan 0.000 0.632 284 R N -0.145 120.346 120.500 -0.015 0.000 2.739 284 R HA 0.444 4.784 4.340 0.000 0.000 0.271 284 R C -1.674 174.548 176.300 -0.130 0.000 1.010 284 R CA -0.934 55.130 56.100 -0.060 0.000 0.897 284 R CB -0.002 30.310 30.300 0.019 0.000 1.236 284 R HN 0.678 nan 8.270 nan 0.000 0.466 285 Y N 0.980 121.254 120.300 -0.043 0.000 2.393 285 Y HA 0.337 4.887 4.550 0.000 0.000 0.338 285 Y C 1.007 176.871 175.900 -0.059 0.000 1.029 285 Y CA -0.346 57.705 58.100 -0.081 0.000 1.239 285 Y CB 1.632 40.005 38.460 -0.145 0.000 1.170 285 Y HN 0.428 nan 8.280 nan 0.000 0.515 286 V N 5.086 125.051 119.914 0.084 0.000 2.506 286 V HA -0.155 3.965 4.120 0.000 0.000 0.296 286 V C 0.036 176.152 176.094 0.037 0.000 1.004 286 V CA 0.081 62.410 62.300 0.048 0.000 1.150 286 V CB -0.421 31.424 31.823 0.038 0.000 0.911 286 V HN 0.639 nan 8.190 nan 0.000 0.476 287 D N 3.990 124.404 120.400 0.023 0.000 2.472 287 D HA 0.177 4.817 4.640 0.000 0.000 0.248 287 D C 0.464 176.750 176.300 -0.022 0.000 1.174 287 D CA 0.403 54.403 54.000 -0.001 0.000 0.883 287 D CB 1.080 41.882 40.800 0.002 0.000 1.149 287 D HN 0.552 nan 8.370 nan 0.000 0.488 288 L N 3.448 124.636 121.223 -0.058 0.000 3.036 288 L HA 0.498 4.838 4.340 0.000 0.000 0.237 288 L C 0.445 177.238 176.870 -0.128 0.000 1.319 288 L CA -0.220 54.561 54.840 -0.098 0.000 1.112 288 L CB -0.618 41.352 42.059 -0.147 0.000 1.480 288 L HN 0.536 nan 8.230 nan 0.000 0.506 289 M N 0.842 120.396 119.600 -0.078 0.000 2.299 289 M HA 0.627 5.107 4.480 0.000 0.000 0.210 289 M C 0.263 176.519 176.300 -0.073 0.000 0.981 289 M CA 0.137 55.390 55.300 -0.079 0.000 1.014 289 M CB 0.970 33.522 32.600 -0.080 0.000 2.651 289 M HN 0.539 nan 8.290 nan 0.000 0.426 290 S N 1.762 117.420 115.700 -0.070 0.000 2.661 290 S HA 0.821 5.291 4.470 0.000 0.000 0.265 290 S C -0.086 174.345 174.600 -0.283 0.000 1.225 290 S CA 0.300 58.435 58.200 -0.109 0.000 0.986 290 S CB 0.523 63.716 63.200 -0.011 0.000 1.008 290 S HN 0.746 nan 8.310 nan 0.000 0.565 291 D N -1.668 118.575 120.400 -0.260 0.000 2.934 291 D HA 0.794 5.434 4.640 0.000 0.000 0.230 291 D C -0.910 175.270 176.300 -0.200 0.000 1.204 291 D CA 0.125 53.952 54.000 -0.288 0.000 0.873 291 D CB 0.814 41.526 40.800 -0.148 0.000 1.645 291 D HN 1.884 nan 8.370 nan 0.000 0.502 292 V N -1.400 118.404 119.914 -0.182 0.000 2.817 292 V HA 0.774 4.894 4.120 0.000 0.000 0.303 292 V C 0.725 176.831 176.094 0.021 0.000 1.151 292 V CA 0.828 63.122 62.300 -0.010 0.000 0.929 292 V CB 1.396 33.304 31.823 0.143 0.000 1.030 292 V HN 2.015 nan 8.190 nan 0.000 0.427 293 D N 2.223 122.635 120.400 0.020 0.000 2.945 293 D HA 0.271 4.911 4.640 0.000 0.000 0.225 293 D C 2.370 178.674 176.300 0.007 0.000 1.158 293 D CA 2.305 56.317 54.000 0.020 0.000 0.805 293 D CB -1.415 39.407 40.800 0.038 0.000 1.098 293 D HN 3.095 nan 8.370 nan 0.000 0.426 294 G N -2.351 106.443 108.800 -0.010 0.000 2.179 294 G HA2 -0.048 3.912 3.960 0.000 0.000 0.260 294 G HA3 -0.048 3.912 3.960 0.000 0.000 0.260 294 G C 0.281 175.168 174.900 -0.023 0.000 0.977 294 G CA 0.936 46.026 45.100 -0.016 0.000 0.641 294 G HN 1.361 nan 8.290 nan 0.000 0.533 295 M N 2.147 121.734 119.600 -0.023 0.000 2.149 295 M HA 0.457 4.937 4.480 0.000 0.000 0.342 295 M C 0.493 176.720 176.300 -0.122 0.000 1.068 295 M CA -0.661 54.627 55.300 -0.021 0.000 0.991 295 M CB 0.697 33.325 32.600 0.047 0.000 1.596 295 M HN 0.437 nan 8.290 nan 0.000 0.439 296 T N 1.330 115.808 114.554 -0.127 0.000 2.767 296 T HA 0.631 4.981 4.350 0.000 0.000 0.288 296 T C -0.094 174.499 174.700 -0.179 0.000 0.963 296 T CA -0.647 61.312 62.100 -0.235 0.000 1.019 296 T CB 0.643 69.432 68.868 -0.131 0.000 0.923 296 T HN 0.716 nan 8.240 nan 0.000 0.468 297 H N 2.550 121.611 119.070 -0.014 0.000 2.754 297 H HA 0.704 5.260 4.556 0.000 0.000 0.352 297 H C -0.237 175.063 175.328 -0.047 0.000 1.213 297 H CA -1.585 54.453 56.048 -0.017 0.000 1.244 297 H CB 1.732 31.491 29.762 -0.004 0.000 1.843 297 H HN 0.787 nan 8.280 nan 0.000 0.587 298 I N -1.944 118.682 120.570 0.093 0.000 2.468 298 I HA 0.420 4.590 4.170 0.000 0.000 0.284 298 I C -0.789 175.231 176.117 -0.161 0.000 1.038 298 I CA -0.901 60.341 61.300 -0.097 0.000 1.083 298 I CB 1.301 39.174 38.000 -0.213 0.000 1.223 298 I HN 0.725 nan 8.210 nan 0.000 0.443 299 D N 4.520 124.848 120.400 -0.121 0.000 2.280 299 D HA 0.375 5.015 4.640 0.000 0.000 0.243 299 D C -0.214 176.017 176.300 -0.116 0.000 1.129 299 D CA -0.319 53.651 54.000 -0.051 0.000 0.848 299 D CB 0.880 41.697 40.800 0.027 0.000 1.107 299 D HN 0.675 nan 8.370 nan 0.000 0.471 300 Y N 0.754 121.104 120.300 0.083 0.000 2.523 300 Y HA 0.030 4.580 4.550 0.000 0.000 0.279 300 Y C 3.040 179.020 175.900 0.133 0.000 1.139 300 Y CA 0.888 59.061 58.100 0.121 0.000 1.296 300 Y CB 0.441 38.916 38.460 0.024 0.000 1.045 300 Y HN 0.584 nan 8.280 nan 0.000 0.538 301 T N 0.705 115.386 114.554 0.212 0.000 2.792 301 T HA -0.276 4.074 4.350 0.000 0.000 0.268 301 T C 1.609 176.405 174.700 0.159 0.000 1.059 301 T CA 1.887 64.079 62.100 0.155 0.000 1.136 301 T CB -0.216 68.713 68.868 0.103 0.000 0.846 301 T HN 0.391 nan 8.240 nan 0.000 0.489 302 R N -0.246 120.353 120.500 0.166 0.000 2.989 302 R HA 0.516 4.856 4.340 0.000 0.000 0.340 302 R C 0.762 177.176 176.300 0.190 0.000 1.205 302 R CA 0.005 56.194 56.100 0.149 0.000 1.235 302 R CB -1.505 28.848 30.300 0.090 0.000 1.394 302 R HN 0.569 nan 8.270 nan 0.000 0.598 303 F N 1.440 121.462 119.950 0.119 0.000 2.128 303 F HA -0.050 4.477 4.527 0.000 0.000 0.295 303 F C 0.990 176.899 175.800 0.181 0.000 1.100 303 F CA 2.027 60.108 58.000 0.135 0.000 1.260 303 F CB 0.427 39.532 39.000 0.176 0.000 1.009 303 F HN 0.453 nan 8.300 nan 0.000 0.476 304 N N 0.189 119.053 118.700 0.272 0.000 2.558 304 N HA 0.119 4.859 4.740 0.000 0.000 0.281 304 N C -1.677 173.943 175.510 0.183 0.000 1.219 304 N CA -0.274 52.921 53.050 0.242 0.000 0.942 304 N CB -0.524 38.197 38.487 0.390 0.000 1.241 304 N HN 0.080 nan 8.380 nan 0.000 0.511 305 D N 0.172 120.637 120.400 0.110 0.000 2.256 305 D HA 0.437 5.077 4.640 0.000 0.000 0.246 305 D C 0.198 176.482 176.300 -0.027 0.000 1.042 305 D CA -0.225 53.795 54.000 0.033 0.000 0.841 305 D CB 1.834 42.664 40.800 0.051 0.000 1.223 305 D HN 0.356 nan 8.370 nan 0.000 0.470 306 T N -1.521 112.979 114.554 -0.090 0.000 2.887 306 T HA 0.783 5.133 4.350 0.000 0.000 0.292 306 T C -0.564 174.149 174.700 0.022 0.000 1.087 306 T CA -0.942 61.097 62.100 -0.102 0.000 1.009 306 T CB 2.178 70.902 68.868 -0.241 0.000 1.203 306 T HN 0.245 nan 8.240 nan 0.000 0.518 307 E N 1.094 121.325 120.200 0.053 0.000 2.287 307 E HA 0.400 4.750 4.350 0.000 0.000 0.274 307 E C -2.968 173.590 176.600 -0.069 0.000 0.896 307 E CA -2.118 54.302 56.400 0.032 0.000 0.788 307 E CB 2.366 32.066 29.700 0.000 0.000 1.244 307 E HN 0.413 nan 8.360 nan 0.000 0.408 308 P HA -0.083 nan 4.420 nan 0.000 0.266 308 P C -0.316 176.882 177.300 -0.170 0.000 1.193 308 P CA 0.004 62.834 63.100 -0.451 0.000 0.770 308 P CB 0.531 31.965 31.700 -0.442 0.000 0.836 309 V N 0.000 119.851 119.914 -0.106 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 309 V CB 0.000 31.834 31.823 0.018 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556