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 1ds0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVDCTAYGP ELRALAARLP RTPRADLYAF LDAAHTAAAS LPGALATALD DATA SEQUENCE TFNAEGSEDG HLLLRGLPVE ADADLPTTPS STPAPEDRSL LTMEAMLGLV DATA SEQUENCE GRRLGLHTGY RELRSGTVYH DVYPSPGAHH LSSETSETLL EFHTEMAYHR DATA SEQUENCE LQPNYVMLAC SRADHERTAA TLVASVRKAL PLLDERTRAR LLDRRMPCCV DATA SEQUENCE DVAFRGGVDD PGAIAQVKPL YGDADDPFLG YDRELLAPED PADKEAVAAL DATA SEQUENCE SKALDEVTEA VYLEPGDLLI VDNFRTTHAR TPFSPRWDGK DRWLHRVYIR DATA SEQUENCE TDRNGQLSGG ERAGDVVAFT PRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.569 174.700 -0.218 0.000 1.109 2 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 2 T CB 0.000 68.764 68.868 -0.174 0.000 0.612 3 S N 1.173 116.810 115.700 -0.106 0.000 2.599 3 S HA 0.889 5.199 4.470 -0.266 0.000 0.294 3 S C -0.825 173.748 174.600 -0.046 0.000 1.094 3 S CA -0.824 57.335 58.200 -0.067 0.000 0.931 3 S CB 1.966 65.153 63.200 -0.021 0.000 1.093 3 S HN 0.599 nan 8.310 nan 0.000 0.488 4 V N 2.035 121.929 119.914 -0.032 0.000 2.569 4 V HA 0.342 4.303 4.120 -0.266 0.000 0.301 4 V C -1.035 175.064 176.094 0.008 0.000 1.044 4 V CA -0.829 61.471 62.300 0.001 0.000 0.874 4 V CB 1.950 33.786 31.823 0.022 0.000 1.002 4 V HN 0.881 nan 8.190 nan 0.000 0.424 5 D N 3.128 123.523 120.400 -0.008 0.000 2.336 5 D HA 0.198 4.678 4.640 -0.266 0.000 0.249 5 D C 0.530 176.783 176.300 -0.079 0.000 1.213 5 D CA -0.106 53.869 54.000 -0.043 0.000 0.870 5 D CB 1.270 42.031 40.800 -0.066 0.000 1.076 5 D HN 0.584 nan 8.370 nan 0.000 0.483 6 C N 2.951 122.228 119.300 -0.037 0.000 2.855 6 C HA 0.090 4.390 4.460 -0.266 0.000 0.279 6 C C 2.234 177.143 174.990 -0.134 0.000 1.270 6 C CA -0.252 58.762 59.018 -0.007 0.000 1.702 6 C CB -1.092 26.758 27.740 0.183 0.000 1.949 6 C HN 0.684 nan 8.230 nan 0.000 0.618 7 T N 1.801 116.262 114.554 -0.154 0.000 2.699 7 T HA -0.225 3.965 4.350 -0.266 0.000 0.268 7 T C 2.140 176.738 174.700 -0.169 0.000 1.036 7 T CA 2.121 64.145 62.100 -0.126 0.000 1.147 7 T CB -0.201 68.603 68.868 -0.106 0.000 0.862 7 T HN 0.684 nan 8.240 nan 0.000 0.446 8 A N 0.090 122.720 122.820 -0.317 0.000 2.067 8 A HA -0.007 4.153 4.320 -0.266 0.000 0.219 8 A C 1.667 179.128 177.584 -0.205 0.000 1.158 8 A CA 0.891 52.753 52.037 -0.292 0.000 0.661 8 A CB -0.848 17.931 19.000 -0.368 0.000 0.801 8 A HN 0.742 nan 8.150 nan 0.000 0.452 9 Y N -0.500 119.789 120.300 -0.019 0.000 2.490 9 Y HA 0.129 4.519 4.550 -0.267 0.000 0.281 9 Y C 2.373 178.261 175.900 -0.020 0.000 1.174 9 Y CA -0.330 57.757 58.100 -0.020 0.000 1.295 9 Y CB -0.258 38.188 38.460 -0.023 0.000 1.062 9 Y HN 0.358 nan 8.280 nan 0.000 0.522 10 G N 2.229 111.074 108.800 0.075 0.000 2.529 10 G HA2 -0.268 3.532 3.960 -0.266 0.000 0.219 10 G HA3 -0.268 3.532 3.960 -0.266 0.000 0.219 10 G C -0.742 174.181 174.900 0.039 0.000 1.177 10 G CA 1.028 46.153 45.100 0.042 0.000 0.773 10 G HN 0.296 nan 8.290 nan 0.000 0.573 11 P HA -0.032 nan 4.420 nan 0.000 0.214 11 P C 1.711 179.028 177.300 0.027 0.000 1.163 11 P CA 1.484 64.599 63.100 0.024 0.000 0.883 11 P CB -0.052 31.661 31.700 0.021 0.000 0.788 12 E N -0.742 119.485 120.200 0.045 0.000 2.110 12 E HA -0.138 4.052 4.350 -0.266 0.000 0.193 12 E C 2.005 178.613 176.600 0.013 0.000 0.988 12 E CA 0.881 57.297 56.400 0.028 0.000 0.804 12 E CB -0.584 29.137 29.700 0.035 0.000 0.745 12 E HN 0.227 nan 8.360 nan 0.000 0.458 13 L N 0.296 121.538 121.223 0.031 0.000 2.109 13 L HA -0.120 4.061 4.340 -0.266 0.000 0.207 13 L C 2.475 179.348 176.870 0.004 0.000 1.086 13 L CA 0.913 55.761 54.840 0.013 0.000 0.760 13 L CB -0.219 41.862 42.059 0.035 0.000 0.910 13 L HN 0.035 nan 8.230 nan 0.000 0.437 14 R N -0.113 120.392 120.500 0.008 0.000 2.096 14 R HA -0.112 4.069 4.340 -0.266 0.000 0.235 14 R C 2.418 178.716 176.300 -0.003 0.000 1.127 14 R CA 1.250 57.350 56.100 0.001 0.000 0.968 14 R CB -0.396 29.906 30.300 0.002 0.000 0.861 14 R HN 0.337 nan 8.270 nan 0.000 0.440 15 A N 1.155 123.973 122.820 -0.003 0.000 1.873 15 A HA -0.081 4.079 4.320 -0.266 0.000 0.215 15 A C 2.142 179.716 177.584 -0.016 0.000 1.186 15 A CA 0.950 52.983 52.037 -0.008 0.000 0.616 15 A CB -0.472 18.523 19.000 -0.008 0.000 0.823 15 A HN 0.155 nan 8.150 nan 0.000 0.442 16 L N -0.661 120.548 121.223 -0.022 0.000 2.079 16 L HA -0.220 3.961 4.340 -0.266 0.000 0.210 16 L C 3.062 179.911 176.870 -0.034 0.000 1.081 16 L CA 1.090 55.909 54.840 -0.036 0.000 0.752 16 L CB -0.609 41.422 42.059 -0.046 0.000 0.896 16 L HN 0.456 nan 8.230 nan 0.000 0.433 17 A N 0.113 122.921 122.820 -0.020 0.000 1.972 17 A HA -0.115 4.045 4.320 -0.266 0.000 0.219 17 A C 2.456 180.041 177.584 0.001 0.000 1.169 17 A CA 1.518 53.550 52.037 -0.008 0.000 0.635 17 A CB -0.560 18.440 19.000 0.000 0.000 0.810 17 A HN 0.397 nan 8.150 nan 0.000 0.446 18 A N -0.330 122.488 122.820 -0.004 0.000 2.172 18 A HA -0.070 4.090 4.320 -0.266 0.000 0.216 18 A C 2.050 179.633 177.584 -0.002 0.000 1.154 18 A CA 0.987 53.025 52.037 0.001 0.000 0.701 18 A CB -0.419 18.580 19.000 -0.002 0.000 0.789 18 A HN 0.569 nan 8.150 nan 0.000 0.465 19 R N -0.649 119.842 120.500 -0.015 0.000 2.236 19 R HA 0.156 4.336 4.340 -0.266 0.000 0.208 19 R C -0.104 176.185 176.300 -0.020 0.000 1.036 19 R CA 0.160 56.246 56.100 -0.022 0.000 1.001 19 R CB -0.276 29.999 30.300 -0.041 0.000 0.896 19 R HN 0.428 nan 8.270 nan 0.000 0.464 20 L N 1.814 123.031 121.223 -0.009 0.000 2.399 20 L HA 0.333 4.513 4.340 -0.266 0.000 0.266 20 L C -2.108 174.836 176.870 0.122 0.000 1.114 20 L CA -2.480 52.369 54.840 0.016 0.000 0.804 20 L CB 0.280 42.332 42.059 -0.012 0.000 1.146 20 L HN -0.290 nan 8.230 nan 0.000 0.451 21 P HA 0.056 nan 4.420 nan 0.000 0.264 21 P C -0.018 177.367 177.300 0.141 0.000 1.183 21 P CA 0.118 63.321 63.100 0.172 0.000 0.763 21 P CB 0.471 32.297 31.700 0.209 0.000 0.807 22 R N 0.632 121.161 120.500 0.048 0.000 2.276 22 R HA 0.047 4.227 4.340 -0.266 0.000 0.203 22 R C 0.097 176.356 176.300 -0.068 0.000 1.017 22 R CA 0.815 56.913 56.100 -0.003 0.000 1.010 22 R CB -0.078 30.220 30.300 -0.003 0.000 0.900 22 R HN 0.440 nan 8.270 nan 0.000 0.469 23 T N 2.355 116.860 114.554 -0.080 0.000 3.250 23 T HA 0.154 4.344 4.350 -0.266 0.000 0.391 23 T C -1.910 172.661 174.700 -0.216 0.000 1.502 23 T CA -1.374 60.647 62.100 -0.133 0.000 1.320 23 T CB 1.685 70.509 68.868 -0.075 0.000 1.102 23 T HN -0.004 nan 8.240 nan 0.000 0.610 24 P HA -0.170 nan 4.420 nan 0.000 0.216 24 P C 1.200 178.241 177.300 -0.431 0.000 1.153 24 P CA 1.184 63.818 63.100 -0.777 0.000 0.858 24 P CB 0.364 31.081 31.700 -1.637 0.000 0.789 25 R N -0.329 119.979 120.500 -0.319 0.000 2.235 25 R HA 0.124 4.304 4.340 -0.266 0.000 0.213 25 R C 2.472 178.718 176.300 -0.089 0.000 1.059 25 R CA 0.862 56.858 56.100 -0.173 0.000 0.997 25 R CB -0.716 29.509 30.300 -0.125 0.000 0.884 25 R HN 0.160 nan 8.270 nan 0.000 0.462 26 A N 0.940 123.713 122.820 -0.079 0.000 1.972 26 A HA -0.136 4.024 4.320 -0.266 0.000 0.219 26 A C 0.724 178.310 177.584 0.003 0.000 1.169 26 A CA 1.246 53.265 52.037 -0.029 0.000 0.635 26 A CB 0.181 19.166 19.000 -0.024 0.000 0.810 26 A HN 0.175 nan 8.150 nan 0.000 0.446 27 D N -1.549 118.856 120.400 0.009 0.000 2.527 27 D HA 0.204 4.684 4.640 -0.266 0.000 0.242 27 D C 0.287 176.631 176.300 0.073 0.000 1.285 27 D CA -0.469 53.569 54.000 0.064 0.000 0.886 27 D CB 0.182 41.034 40.800 0.086 0.000 1.402 27 D HN -0.019 nan 8.370 nan 0.000 0.528 28 L N 2.881 124.104 121.223 0.001 0.000 2.141 28 L HA -0.040 4.140 4.340 -0.266 0.000 0.209 28 L C 1.374 178.266 176.870 0.036 0.000 1.094 28 L CA 1.714 56.544 54.840 -0.016 0.000 0.763 28 L CB -0.500 41.477 42.059 -0.137 0.000 0.908 28 L HN 0.361 nan 8.230 nan 0.000 0.437 29 Y N -0.624 119.734 120.300 0.097 0.000 2.181 29 Y HA -0.172 4.219 4.550 -0.266 0.000 0.288 29 Y C 2.539 178.485 175.900 0.077 0.000 1.146 29 Y CA 1.304 59.451 58.100 0.077 0.000 1.164 29 Y CB -1.078 37.414 38.460 0.052 0.000 0.982 29 Y HN 0.262 nan 8.280 nan 0.000 0.515 30 A N -0.489 122.472 122.820 0.236 0.000 1.930 30 A HA -0.199 3.961 4.320 -0.266 0.000 0.217 30 A C 2.151 179.823 177.584 0.146 0.000 1.175 30 A CA 1.370 53.502 52.037 0.157 0.000 0.627 30 A CB -1.317 17.761 19.000 0.129 0.000 0.815 30 A HN 0.524 nan 8.150 nan 0.000 0.443 31 F N 0.620 120.580 119.950 0.017 0.000 2.102 31 F HA -0.147 4.219 4.527 -0.268 0.000 0.298 31 F C 1.837 177.629 175.800 -0.012 0.000 1.105 31 F CA 1.863 59.853 58.000 -0.016 0.000 1.239 31 F CB -0.161 38.805 39.000 -0.056 0.000 0.991 31 F HN 0.132 nan 8.300 nan 0.000 0.474 32 L N 0.011 121.239 121.223 0.008 0.000 2.201 32 L HA -0.158 4.022 4.340 -0.266 0.000 0.212 32 L C 1.965 178.800 176.870 -0.059 0.000 1.105 32 L CA 1.433 56.197 54.840 -0.128 0.000 0.775 32 L CB -0.763 41.274 42.059 -0.038 0.000 0.913 32 L HN 0.210 nan 8.230 nan 0.000 0.440 33 D N 0.274 120.684 120.400 0.017 0.000 2.117 33 D HA -0.150 4.330 4.640 -0.266 0.000 0.198 33 D C 2.207 178.516 176.300 0.015 0.000 0.982 33 D CA 1.284 55.316 54.000 0.054 0.000 0.828 33 D CB 0.194 41.035 40.800 0.069 0.000 0.967 33 D HN 0.201 nan 8.370 nan 0.000 0.464 34 A N 0.512 123.297 122.820 -0.058 0.000 1.902 34 A HA 0.015 4.175 4.320 -0.266 0.000 0.217 34 A C 2.368 179.857 177.584 -0.158 0.000 1.181 34 A CA 2.174 54.152 52.037 -0.099 0.000 0.623 34 A CB -1.060 17.868 19.000 -0.120 0.000 0.818 34 A HN 0.321 nan 8.150 nan 0.000 0.443 35 A N -1.056 121.601 122.820 -0.271 0.000 1.933 35 A HA -0.156 4.004 4.320 -0.266 0.000 0.218 35 A C 2.012 179.549 177.584 -0.078 0.000 1.175 35 A CA 2.090 53.979 52.037 -0.246 0.000 0.628 35 A CB -0.817 17.965 19.000 -0.364 0.000 0.814 35 A HN 0.763 nan 8.150 nan 0.000 0.444 36 H N -0.116 118.897 119.070 -0.096 0.000 2.321 36 H HA -0.074 4.322 4.556 -0.267 0.000 0.300 36 H C 2.113 177.416 175.328 -0.041 0.000 1.087 36 H CA 2.354 58.379 56.048 -0.039 0.000 1.319 36 H CB -0.438 29.318 29.762 -0.009 0.000 1.379 36 H HN 0.356 nan 8.280 nan 0.000 0.501 37 T N 0.153 114.635 114.554 -0.121 0.000 2.708 37 T HA -0.131 4.059 4.350 -0.266 0.000 0.266 37 T C 2.199 176.808 174.700 -0.153 0.000 1.037 37 T CA 1.437 63.444 62.100 -0.155 0.000 1.146 37 T CB -0.720 68.111 68.868 -0.062 0.000 0.865 37 T HN 0.548 nan 8.240 nan 0.000 0.435 38 A N 1.245 123.992 122.820 -0.122 0.000 2.015 38 A HA 0.229 4.389 4.320 -0.266 0.000 0.219 38 A C 2.573 180.088 177.584 -0.116 0.000 1.163 38 A CA 1.585 53.557 52.037 -0.108 0.000 0.646 38 A CB -0.887 18.051 19.000 -0.102 0.000 0.806 38 A HN 0.499 nan 8.150 nan 0.000 0.448 39 A N -0.144 122.596 122.820 -0.133 0.000 2.019 39 A HA 0.186 4.346 4.320 -0.266 0.000 0.219 39 A C 2.306 179.811 177.584 -0.131 0.000 1.164 39 A CA 1.670 53.636 52.037 -0.117 0.000 0.644 39 A CB -0.733 18.215 19.000 -0.088 0.000 0.805 39 A HN 1.040 nan 8.150 nan 0.000 0.449 40 A N -0.858 121.863 122.820 -0.166 0.000 2.172 40 A HA 0.076 4.236 4.320 -0.266 0.000 0.216 40 A C 1.912 179.434 177.584 -0.102 0.000 1.154 40 A CA 1.500 53.455 52.037 -0.137 0.000 0.701 40 A CB -0.345 18.565 19.000 -0.150 0.000 0.789 40 A HN 0.371 nan 8.150 nan 0.000 0.465 41 S N -0.364 115.277 115.700 -0.099 0.000 2.572 41 S HA 0.334 4.644 4.470 -0.266 0.000 0.228 41 S C 0.319 174.860 174.600 -0.098 0.000 0.963 41 S CA -0.456 57.692 58.200 -0.086 0.000 0.939 41 S CB -0.275 62.882 63.200 -0.072 0.000 0.804 41 S HN 0.461 nan 8.310 nan 0.000 0.480 42 L N 2.662 123.817 121.223 -0.113 0.000 2.485 42 L HA 0.170 4.350 4.340 -0.266 0.000 0.275 42 L C -2.162 174.594 176.870 -0.190 0.000 1.207 42 L CA -1.694 53.057 54.840 -0.148 0.000 0.855 42 L CB -0.096 41.878 42.059 -0.142 0.000 1.114 42 L HN -0.035 nan 8.230 nan 0.000 0.485 43 P HA -0.067 nan 4.420 nan 0.000 0.265 43 P C 0.690 177.807 177.300 -0.305 0.000 1.187 43 P CA 0.342 63.226 63.100 -0.360 0.000 0.766 43 P CB 0.703 31.924 31.700 -0.799 0.000 0.820 44 G N 2.765 111.459 108.800 -0.176 0.000 2.476 44 G HA2 -0.339 3.461 3.960 -0.266 0.000 0.218 44 G HA3 -0.339 3.461 3.960 -0.266 0.000 0.218 44 G C 1.478 176.319 174.900 -0.099 0.000 1.164 44 G CA 0.968 46.002 45.100 -0.109 0.000 0.768 44 G HN 0.575 nan 8.290 nan 0.000 0.560 45 A N -0.039 122.731 122.820 -0.084 0.000 1.969 45 A HA 0.139 4.300 4.320 -0.266 0.000 0.218 45 A C 2.331 179.884 177.584 -0.052 0.000 1.169 45 A CA 1.636 53.666 52.037 -0.012 0.000 0.635 45 A CB -0.326 18.747 19.000 0.121 0.000 0.810 45 A HN 0.422 nan 8.150 nan 0.000 0.445 46 L N -0.282 120.828 121.223 -0.189 0.000 2.044 46 L HA 0.037 4.218 4.340 -0.266 0.000 0.205 46 L C 2.665 179.462 176.870 -0.121 0.000 1.075 46 L CA 2.079 56.818 54.840 -0.168 0.000 0.747 46 L CB -0.999 40.862 42.059 -0.331 0.000 0.903 46 L HN 0.323 nan 8.230 nan 0.000 0.435 47 A N -1.594 121.145 122.820 -0.135 0.000 1.902 47 A HA -0.207 3.953 4.320 -0.266 0.000 0.217 47 A C 2.260 179.814 177.584 -0.050 0.000 1.181 47 A CA 2.338 54.322 52.037 -0.089 0.000 0.623 47 A CB -1.192 17.753 19.000 -0.091 0.000 0.818 47 A HN 0.502 nan 8.150 nan 0.000 0.443 48 T N 0.184 114.712 114.554 -0.043 0.000 2.708 48 T HA 0.003 4.193 4.350 -0.266 0.000 0.266 48 T C 2.243 176.942 174.700 -0.001 0.000 1.037 48 T CA 1.555 63.645 62.100 -0.016 0.000 1.146 48 T CB -0.455 68.407 68.868 -0.011 0.000 0.865 48 T HN 0.600 nan 8.240 nan 0.000 0.435 49 A N 1.129 123.945 122.820 -0.007 0.000 1.902 49 A HA -0.007 4.153 4.320 -0.266 0.000 0.217 49 A C 2.296 179.893 177.584 0.022 0.000 1.181 49 A CA 1.244 53.285 52.037 0.006 0.000 0.623 49 A CB -0.832 18.159 19.000 -0.014 0.000 0.818 49 A HN 0.472 nan 8.150 nan 0.000 0.443 50 L N -0.689 120.529 121.223 -0.009 0.000 2.027 50 L HA -0.172 4.008 4.340 -0.266 0.000 0.206 50 L C 2.130 179.026 176.870 0.043 0.000 1.074 50 L CA 1.457 56.296 54.840 -0.002 0.000 0.745 50 L CB -0.618 41.414 42.059 -0.044 0.000 0.898 50 L HN 0.273 nan 8.230 nan 0.000 0.433 51 D N -0.714 119.701 120.400 0.025 0.000 2.144 51 D HA -0.144 4.337 4.640 -0.266 0.000 0.199 51 D C 2.195 178.524 176.300 0.048 0.000 0.984 51 D CA 1.475 55.494 54.000 0.033 0.000 0.834 51 D CB -0.208 40.602 40.800 0.017 0.000 0.955 51 D HN 0.210 nan 8.370 nan 0.000 0.465 52 T N 0.230 114.816 114.554 0.054 0.000 2.708 52 T HA -0.138 4.052 4.350 -0.266 0.000 0.266 52 T C 1.734 176.480 174.700 0.077 0.000 1.037 52 T CA 0.639 62.773 62.100 0.056 0.000 1.146 52 T CB -0.451 68.449 68.868 0.054 0.000 0.865 52 T HN 0.140 nan 8.240 nan 0.000 0.435 53 F N 1.925 121.856 119.950 -0.032 0.000 2.134 53 F HA -0.068 4.291 4.527 -0.279 0.000 0.299 53 F C 2.288 178.091 175.800 0.006 0.000 1.097 53 F CA 1.279 59.259 58.000 -0.033 0.000 1.264 53 F CB -0.309 38.636 39.000 -0.093 0.000 1.001 53 F HN 0.153 nan 8.300 nan 0.000 0.479 54 N N -0.148 118.590 118.700 0.063 0.000 2.069 54 N HA -0.225 4.355 4.740 -0.266 0.000 0.191 54 N C 1.949 177.491 175.510 0.054 0.000 1.031 54 N CA 1.060 54.155 53.050 0.074 0.000 0.852 54 N CB -0.228 38.312 38.487 0.088 0.000 1.018 54 N HN 0.372 nan 8.380 nan 0.000 0.423 55 A N 0.506 123.342 122.820 0.026 0.000 1.897 55 A HA -0.060 4.100 4.320 -0.266 0.000 0.215 55 A C 1.659 179.237 177.584 -0.011 0.000 1.181 55 A CA 1.196 53.246 52.037 0.022 0.000 0.620 55 A CB -0.121 18.892 19.000 0.022 0.000 0.821 55 A HN 0.446 nan 8.150 nan 0.000 0.443 56 E N -1.570 118.596 120.200 -0.058 0.000 2.490 56 E HA 0.368 4.558 4.350 -0.266 0.000 0.209 56 E C 1.059 177.566 176.600 -0.156 0.000 0.971 56 E CA 0.100 56.455 56.400 -0.076 0.000 0.988 56 E CB 0.362 30.034 29.700 -0.046 0.000 1.029 56 E HN 0.648 nan 8.360 nan 0.000 0.496 57 G N 2.007 110.597 108.800 -0.350 0.000 2.601 57 G HA2 -0.276 3.525 3.960 -0.266 0.000 0.252 57 G HA3 -0.276 3.525 3.960 -0.266 0.000 0.252 57 G C 0.000 174.736 174.900 -0.274 0.000 1.294 57 G CA -0.015 44.723 45.100 -0.604 0.000 0.912 57 G HN 0.534 nan 8.290 nan 0.000 0.574 58 S N -2.105 113.547 115.700 -0.081 0.000 2.638 58 S HA 0.709 5.019 4.470 -0.266 0.000 0.274 58 S C 0.538 175.166 174.600 0.048 0.000 1.157 58 S CA 0.384 58.626 58.200 0.069 0.000 0.826 58 S CB 2.082 65.409 63.200 0.211 0.000 1.139 58 S HN 0.719 nan 8.310 nan 0.000 0.474 59 E N 1.280 121.501 120.200 0.034 0.000 2.106 59 E HA -0.110 4.080 4.350 -0.266 0.000 0.192 59 E C 1.048 177.681 176.600 0.055 0.000 0.984 59 E CA 1.810 58.225 56.400 0.025 0.000 0.806 59 E CB -0.399 29.310 29.700 0.014 0.000 0.750 59 E HN 0.883 nan 8.360 nan 0.000 0.458 60 D N -0.890 119.556 120.400 0.075 0.000 2.340 60 D HA 0.050 4.530 4.640 -0.266 0.000 0.220 60 D C 1.231 177.690 176.300 0.265 0.000 1.039 60 D CA 0.738 54.820 54.000 0.137 0.000 0.866 60 D CB -0.157 40.711 40.800 0.112 0.000 0.913 60 D HN 0.148 nan 8.370 nan 0.000 0.523 61 G N 0.822 109.767 108.800 0.242 0.000 2.168 61 G HA2 -0.271 3.529 3.960 -0.266 0.000 0.257 61 G HA3 -0.271 3.529 3.960 -0.266 0.000 0.257 61 G C 0.113 175.329 174.900 0.526 0.000 0.997 61 G CA 0.711 46.014 45.100 0.338 0.000 0.708 61 G HN 0.933 nan 8.290 nan 0.000 0.520 62 H N -3.008 116.257 119.070 0.324 0.000 3.042 62 H HA 0.681 5.079 4.556 -0.263 0.000 0.346 62 H C -1.930 173.171 175.328 -0.379 0.000 1.294 62 H CA -1.308 54.759 56.048 0.031 0.000 1.141 62 H CB 1.407 31.171 29.762 0.004 0.000 1.872 62 H HN 0.615 nan 8.280 nan 0.000 0.541 63 L N 2.328 123.087 121.223 -0.774 0.000 2.372 63 L HA 0.436 4.617 4.340 -0.266 0.000 0.274 63 L C -1.713 174.953 176.870 -0.339 0.000 0.988 63 L CA -0.765 53.620 54.840 -0.759 0.000 0.833 63 L CB 1.349 42.692 42.059 -1.192 0.000 1.236 63 L HN 0.585 nan 8.230 nan 0.000 0.410 64 L N 6.075 127.193 121.223 -0.174 0.000 2.287 64 L HA 0.591 4.771 4.340 -0.266 0.000 0.287 64 L C -1.396 175.433 176.870 -0.068 0.000 1.022 64 L CA -0.176 54.633 54.840 -0.053 0.000 0.814 64 L CB 1.228 43.322 42.059 0.058 0.000 1.217 64 L HN 0.580 nan 8.230 nan 0.000 0.420 65 L N 6.017 127.203 121.223 -0.061 0.000 2.275 65 L HA 0.590 4.770 4.340 -0.266 0.000 0.288 65 L C 0.020 176.882 176.870 -0.014 0.000 1.046 65 L CA -0.643 54.175 54.840 -0.035 0.000 0.805 65 L CB 0.869 42.906 42.059 -0.036 0.000 1.193 65 L HN 0.554 nan 8.230 nan 0.000 0.426 66 R N 2.135 122.632 120.500 -0.005 0.000 2.589 66 R HA 0.473 4.654 4.340 -0.266 0.000 0.293 66 R C 0.559 176.855 176.300 -0.007 0.000 0.963 66 R CA -0.309 55.788 56.100 -0.005 0.000 0.905 66 R CB 1.789 32.086 30.300 -0.006 0.000 1.144 66 R HN 0.863 nan 8.270 nan 0.000 0.459 67 G N 1.844 110.638 108.800 -0.009 0.000 2.182 67 G HA2 -0.250 3.550 3.960 -0.266 0.000 0.248 67 G HA3 -0.250 3.550 3.960 -0.266 0.000 0.248 67 G C 0.071 174.969 174.900 -0.004 0.000 1.042 67 G CA -0.042 45.050 45.100 -0.014 0.000 0.775 67 G HN 0.403 nan 8.290 nan 0.000 0.501 68 L N 0.936 122.161 121.223 0.003 0.000 2.472 68 L HA 0.390 4.570 4.340 -0.266 0.000 0.260 68 L C -1.046 175.824 176.870 -0.000 0.000 1.209 68 L CA -1.847 53.000 54.840 0.012 0.000 0.817 68 L CB 0.272 42.336 42.059 0.009 0.000 1.106 68 L HN 0.039 nan 8.230 nan 0.000 0.479 69 P HA 0.123 nan 4.420 nan 0.000 0.276 69 P C -0.959 176.329 177.300 -0.020 0.000 1.230 69 P CA 0.031 63.127 63.100 -0.007 0.000 0.776 69 P CB 1.788 33.487 31.700 -0.002 0.000 0.888 70 V N 2.595 122.494 119.914 -0.025 0.000 2.971 70 V HA 0.278 4.238 4.120 -0.266 0.000 0.309 70 V C -0.516 175.558 176.094 -0.033 0.000 1.130 70 V CA -0.931 61.346 62.300 -0.038 0.000 0.964 70 V CB 2.301 34.100 31.823 -0.040 0.000 1.029 70 V HN 0.397 nan 8.190 nan 0.000 0.427 71 E N 3.040 123.215 120.200 -0.042 0.000 2.418 71 E HA 0.483 4.674 4.350 -0.266 0.000 0.261 71 E C 0.415 177.005 176.600 -0.016 0.000 1.070 71 E CA 0.698 57.083 56.400 -0.027 0.000 0.931 71 E CB 0.671 30.354 29.700 -0.028 0.000 0.954 71 E HN 1.011 nan 8.360 nan 0.000 0.439 72 A N 1.980 124.796 122.820 -0.006 0.000 2.466 72 A HA -0.013 4.147 4.320 -0.266 0.000 0.238 72 A C 0.988 178.577 177.584 0.010 0.000 1.074 72 A CA 0.110 52.147 52.037 -0.000 0.000 0.774 72 A CB 0.162 19.164 19.000 0.003 0.000 1.015 72 A HN 0.837 nan 8.150 nan 0.000 0.498 73 D N 1.477 121.885 120.400 0.013 0.000 2.133 73 D HA -0.161 4.319 4.640 -0.266 0.000 0.195 73 D C 1.874 178.200 176.300 0.043 0.000 0.997 73 D CA 2.355 56.372 54.000 0.029 0.000 0.840 73 D CB -0.015 40.798 40.800 0.022 0.000 0.947 73 D HN 0.621 nan 8.370 nan 0.000 0.452 74 A N -0.261 122.579 122.820 0.033 0.000 2.119 74 A HA -0.081 4.079 4.320 -0.266 0.000 0.217 74 A C 1.407 179.015 177.584 0.040 0.000 1.153 74 A CA 1.248 53.307 52.037 0.037 0.000 0.692 74 A CB -0.063 18.954 19.000 0.027 0.000 0.799 74 A HN 0.160 nan 8.150 nan 0.000 0.458 75 D N -0.624 119.797 120.400 0.034 0.000 2.328 75 D HA 0.236 4.716 4.640 -0.266 0.000 0.221 75 D C 0.249 176.576 176.300 0.046 0.000 1.072 75 D CA 0.168 54.187 54.000 0.032 0.000 0.850 75 D CB 0.167 40.977 40.800 0.016 0.000 0.922 75 D HN 0.364 nan 8.370 nan 0.000 0.516 76 L N 0.811 122.077 121.223 0.073 0.000 2.375 76 L HA 0.373 4.553 4.340 -0.266 0.000 0.268 76 L C -1.808 175.174 176.870 0.187 0.000 1.058 76 L CA -1.788 53.127 54.840 0.124 0.000 0.803 76 L CB 0.800 42.954 42.059 0.157 0.000 1.212 76 L HN -0.265 nan 8.230 nan 0.000 0.451 77 P HA 0.107 nan 4.420 nan 0.000 0.274 77 P C -0.664 176.759 177.300 0.205 0.000 1.260 77 P CA -0.431 62.804 63.100 0.226 0.000 0.793 77 P CB 0.324 32.198 31.700 0.290 0.000 1.048 78 T N 0.799 115.385 114.554 0.053 0.000 2.940 78 T HA 0.086 4.276 4.350 -0.266 0.000 0.309 78 T C 0.202 174.764 174.700 -0.231 0.000 1.056 78 T CA 0.210 62.291 62.100 -0.030 0.000 1.137 78 T CB -0.367 68.465 68.868 -0.060 0.000 0.976 78 T HN 0.289 nan 8.240 nan 0.000 0.547 79 T N 6.088 120.484 114.554 -0.263 0.000 2.871 79 T HA 0.139 4.329 4.350 -0.266 0.000 0.296 79 T C -1.975 172.286 174.700 -0.731 0.000 0.998 79 T CA -0.755 60.956 62.100 -0.648 0.000 1.162 79 T CB 0.149 68.863 68.868 -0.257 0.000 0.947 79 T HN 0.371 nan 8.240 nan 0.000 0.536 80 P HA 0.052 nan 4.420 nan 0.000 0.266 80 P C 0.407 177.112 177.300 -0.992 0.000 1.193 80 P CA -0.059 62.507 63.100 -0.891 0.000 0.770 80 P CB 0.474 31.638 31.700 -0.892 0.000 0.836 81 S N -0.473 114.826 115.700 -0.668 0.000 2.540 81 S HA 0.269 4.579 4.470 -0.266 0.000 0.222 81 S C 0.409 174.824 174.600 -0.309 0.000 1.008 81 S CA 0.205 58.136 58.200 -0.449 0.000 0.939 81 S CB -0.231 62.845 63.200 -0.207 0.000 0.865 81 S HN 0.545 nan 8.310 nan 0.000 0.499 82 S N -0.152 115.351 115.700 -0.327 0.000 2.656 82 S HA 0.729 5.040 4.470 -0.266 0.000 0.273 82 S C -0.945 173.699 174.600 0.073 0.000 1.168 82 S CA -0.466 57.726 58.200 -0.013 0.000 0.817 82 S CB 1.440 64.622 63.200 -0.030 0.000 1.146 82 S HN 0.238 nan 8.310 nan 0.000 0.475 83 T N 1.718 116.350 114.554 0.130 0.000 2.909 83 T HA 0.749 4.939 4.350 -0.266 0.000 0.299 83 T C -2.868 171.870 174.700 0.063 0.000 1.073 83 T CA -1.201 60.974 62.100 0.124 0.000 0.999 83 T CB 1.119 70.082 68.868 0.159 0.000 1.098 83 T HN 0.775 nan 8.240 nan 0.000 0.477 84 P HA 0.590 nan 4.420 nan 0.000 0.276 84 P C -0.779 176.566 177.300 0.075 0.000 1.261 84 P CA -0.592 62.556 63.100 0.081 0.000 0.800 84 P CB 0.528 32.270 31.700 0.070 0.000 1.066 85 A N 1.599 124.481 122.820 0.103 0.000 2.351 85 A HA 0.499 4.659 4.320 -0.266 0.000 0.257 85 A C -2.063 175.549 177.584 0.046 0.000 1.087 85 A CA -1.142 50.944 52.037 0.082 0.000 0.798 85 A CB -1.324 17.752 19.000 0.127 0.000 1.033 85 A HN 0.433 nan 8.150 nan 0.000 0.488 86 P HA 0.126 nan 4.420 nan 0.000 0.271 86 P C 0.527 177.826 177.300 -0.002 0.000 1.216 86 P CA -0.130 62.976 63.100 0.009 0.000 0.771 86 P CB 0.691 32.392 31.700 0.001 0.000 0.864 87 E N 2.512 122.708 120.200 -0.007 0.000 2.268 87 E HA -0.203 3.988 4.350 -0.266 0.000 0.195 87 E C 0.688 177.262 176.600 -0.043 0.000 0.995 87 E CA 1.032 57.417 56.400 -0.025 0.000 0.836 87 E CB 0.004 29.695 29.700 -0.014 0.000 0.763 87 E HN 0.502 nan 8.360 nan 0.000 0.491 88 D N 0.165 120.547 120.400 -0.029 0.000 2.349 88 D HA -0.106 4.375 4.640 -0.266 0.000 0.224 88 D C 0.591 176.867 176.300 -0.040 0.000 1.029 88 D CA -0.106 53.874 54.000 -0.033 0.000 0.879 88 D CB -0.287 40.502 40.800 -0.018 0.000 0.906 88 D HN 0.007 nan 8.370 nan 0.000 0.528 89 R N 1.301 121.777 120.500 -0.040 0.000 2.538 89 R HA 0.076 4.256 4.340 -0.266 0.000 0.282 89 R C -0.235 176.023 176.300 -0.069 0.000 1.009 89 R CA -0.026 56.055 56.100 -0.032 0.000 1.063 89 R CB 0.517 30.816 30.300 -0.002 0.000 0.945 89 R HN -0.112 nan 8.270 nan 0.000 0.414 90 S N 3.817 119.489 115.700 -0.047 0.000 2.572 90 S HA 0.028 4.338 4.470 -0.266 0.000 0.279 90 S C -0.196 174.342 174.600 -0.103 0.000 1.341 90 S CA -0.666 57.494 58.200 -0.066 0.000 1.043 90 S CB 0.701 63.881 63.200 -0.034 0.000 0.887 90 S HN 0.469 nan 8.310 nan 0.000 0.516 91 L N 3.648 124.789 121.223 -0.136 0.000 2.578 91 L HA 0.150 4.330 4.340 -0.266 0.000 0.279 91 L C -0.703 176.085 176.870 -0.137 0.000 1.227 91 L CA 0.863 55.597 54.840 -0.177 0.000 0.900 91 L CB -0.312 41.678 42.059 -0.115 0.000 1.144 91 L HN 0.513 nan 8.230 nan 0.000 0.496 92 L N 5.020 126.124 121.223 -0.199 0.000 2.334 92 L HA 0.342 4.522 4.340 -0.266 0.000 0.275 92 L C 1.499 178.257 176.870 -0.186 0.000 1.036 92 L CA -0.569 54.147 54.840 -0.206 0.000 0.807 92 L CB 1.461 43.319 42.059 -0.335 0.000 1.231 92 L HN 0.702 nan 8.230 nan 0.000 0.438 93 T N 0.990 115.463 114.554 -0.135 0.000 2.759 93 T HA -0.149 4.041 4.350 -0.266 0.000 0.269 93 T C 1.816 176.458 174.700 -0.096 0.000 1.042 93 T CA 1.381 63.428 62.100 -0.087 0.000 1.140 93 T CB -0.089 68.742 68.868 -0.061 0.000 0.864 93 T HN 0.434 nan 8.240 nan 0.000 0.455 94 M N 1.131 120.636 119.600 -0.160 0.000 2.296 94 M HA 0.023 4.343 4.480 -0.266 0.000 0.265 94 M C 2.061 178.287 176.300 -0.122 0.000 1.064 94 M CA 1.102 56.325 55.300 -0.127 0.000 1.109 94 M CB -1.015 31.526 32.600 -0.098 0.000 1.396 94 M HN 0.400 nan 8.290 nan 0.000 0.430 95 E N 0.183 120.236 120.200 -0.245 0.000 2.107 95 E HA -0.067 4.124 4.350 -0.266 0.000 0.191 95 E C 2.120 178.806 176.600 0.144 0.000 0.982 95 E CA 1.082 57.443 56.400 -0.065 0.000 0.809 95 E CB -0.064 29.414 29.700 -0.371 0.000 0.756 95 E HN 0.488 nan 8.360 nan 0.000 0.459 96 A N 1.290 124.157 122.820 0.077 0.000 1.902 96 A HA -0.182 3.978 4.320 -0.266 0.000 0.217 96 A C 2.142 179.785 177.584 0.098 0.000 1.181 96 A CA 1.209 53.335 52.037 0.149 0.000 0.623 96 A CB -0.275 18.767 19.000 0.071 0.000 0.818 96 A HN 0.112 nan 8.150 nan 0.000 0.443 97 M N -0.443 119.191 119.600 0.057 0.000 2.159 97 M HA -0.034 4.286 4.480 -0.266 0.000 0.263 97 M C 2.098 178.445 176.300 0.079 0.000 1.063 97 M CA 1.194 56.519 55.300 0.042 0.000 1.110 97 M CB -1.375 31.234 32.600 0.015 0.000 1.374 97 M HN 0.381 nan 8.290 nan 0.000 0.411 98 L N -0.649 120.657 121.223 0.139 0.000 2.201 98 L HA -0.106 4.074 4.340 -0.266 0.000 0.212 98 L C 2.581 179.635 176.870 0.307 0.000 1.105 98 L CA 1.013 55.959 54.840 0.177 0.000 0.775 98 L CB -1.077 41.096 42.059 0.191 0.000 0.913 98 L HN 0.375 nan 8.230 nan 0.000 0.440 99 G N 0.001 108.993 108.800 0.320 0.000 2.394 99 G HA2 -0.146 3.654 3.960 -0.266 0.000 0.214 99 G HA3 -0.146 3.654 3.960 -0.266 0.000 0.214 99 G C 1.594 176.558 174.900 0.107 0.000 1.176 99 G CA 0.331 45.555 45.100 0.207 0.000 0.786 99 G HN 0.180 nan 8.290 nan 0.000 0.533 100 L N 0.177 121.424 121.223 0.041 0.000 1.988 100 L HA -0.066 4.114 4.340 -0.266 0.000 0.207 100 L C 3.005 179.891 176.870 0.027 0.000 1.071 100 L CA 0.635 55.475 54.840 0.001 0.000 0.744 100 L CB -0.657 41.385 42.059 -0.028 0.000 0.893 100 L HN 0.069 nan 8.230 nan 0.000 0.433 101 V N 0.216 120.144 119.914 0.023 0.000 2.343 101 V HA -0.191 3.769 4.120 -0.266 0.000 0.247 101 V C 2.617 178.710 176.094 -0.002 0.000 1.051 101 V CA 1.934 64.228 62.300 -0.010 0.000 1.036 101 V CB -1.320 30.482 31.823 -0.035 0.000 0.654 101 V HN 0.585 nan 8.190 nan 0.000 0.451 102 G N 0.024 108.849 108.800 0.042 0.000 2.446 102 G HA2 -0.239 3.561 3.960 -0.266 0.000 0.217 102 G HA3 -0.239 3.561 3.960 -0.266 0.000 0.217 102 G C 1.685 176.621 174.900 0.061 0.000 1.168 102 G CA 0.484 45.557 45.100 -0.045 0.000 0.771 102 G HN 0.315 nan 8.290 nan 0.000 0.551 103 R N 0.047 120.692 120.500 0.242 0.000 2.189 103 R HA 0.062 4.242 4.340 -0.266 0.000 0.223 103 R C 2.448 178.861 176.300 0.189 0.000 1.092 103 R CA 0.750 56.994 56.100 0.240 0.000 0.989 103 R CB -0.498 29.963 30.300 0.268 0.000 0.876 103 R HN 0.294 nan 8.270 nan 0.000 0.457 104 R N 0.879 121.438 120.500 0.098 0.000 2.120 104 R HA -0.004 4.176 4.340 -0.266 0.000 0.234 104 R C 1.986 178.322 176.300 0.060 0.000 1.123 104 R CA 1.227 57.361 56.100 0.058 0.000 0.975 104 R CB -0.355 29.943 30.300 -0.002 0.000 0.866 104 R HN 0.201 nan 8.270 nan 0.000 0.446 105 L N -2.037 119.208 121.223 0.038 0.000 2.202 105 L HA 0.318 4.498 4.340 -0.266 0.000 0.205 105 L C 1.312 178.247 176.870 0.108 0.000 1.083 105 L CA 0.507 55.374 54.840 0.045 0.000 0.790 105 L CB 0.018 42.045 42.059 -0.053 0.000 0.942 105 L HN 0.445 nan 8.230 nan 0.000 0.452 106 G N -0.759 108.092 108.800 0.084 0.000 2.512 106 G HA2 0.244 4.045 3.960 -0.266 0.000 0.181 106 G HA3 0.244 4.045 3.960 -0.266 0.000 0.181 106 G C -1.756 173.179 174.900 0.059 0.000 1.173 106 G CA -0.829 44.317 45.100 0.078 0.000 0.988 106 G HN -0.121 nan 8.290 nan 0.000 0.485 107 L N 2.054 123.305 121.223 0.047 0.000 2.280 107 L HA 0.433 4.613 4.340 -0.266 0.000 0.287 107 L C 0.087 176.999 176.870 0.070 0.000 1.023 107 L CA -0.968 53.924 54.840 0.086 0.000 0.819 107 L CB 1.252 43.351 42.059 0.068 0.000 1.212 107 L HN 0.499 nan 8.230 nan 0.000 0.420 108 H N 2.385 121.475 119.070 0.033 0.000 2.972 108 H HA 0.128 4.526 4.556 -0.263 0.000 0.343 108 H C -0.464 174.874 175.328 0.017 0.000 1.054 108 H CA 0.335 56.389 56.048 0.010 0.000 1.412 108 H CB 0.812 30.561 29.762 -0.022 0.000 1.385 108 H HN 0.506 nan 8.280 nan 0.000 0.600 109 T N 2.236 116.861 114.554 0.118 0.000 2.921 109 T HA 0.370 4.560 4.350 -0.266 0.000 0.297 109 T C 0.442 175.173 174.700 0.053 0.000 1.013 109 T CA -0.811 61.305 62.100 0.026 0.000 0.990 109 T CB 1.936 70.771 68.868 -0.055 0.000 1.023 109 T HN 0.755 nan 8.240 nan 0.000 0.447 110 G N 0.949 109.730 108.800 -0.032 0.000 2.461 110 G HA2 0.645 4.445 3.960 -0.266 0.000 0.329 110 G HA3 0.645 4.445 3.960 -0.266 0.000 0.329 110 G C -1.683 173.123 174.900 -0.156 0.000 1.170 110 G CA -0.544 44.621 45.100 0.109 0.000 0.935 110 G HN 0.634 nan 8.290 nan 0.000 0.492 111 Y N 0.157 120.634 120.300 0.296 0.000 2.326 111 Y HA 0.351 4.753 4.550 -0.245 0.000 0.331 111 Y C 1.385 177.457 175.900 0.286 0.000 0.962 111 Y CA -0.889 57.406 58.100 0.325 0.000 1.167 111 Y CB 2.285 41.001 38.460 0.428 0.000 1.148 111 Y HN 0.625 nan 8.280 nan 0.000 0.463 112 R N 1.589 122.282 120.500 0.323 0.000 2.113 112 R HA -0.220 3.961 4.340 -0.266 0.000 0.244 112 R C 0.929 177.333 176.300 0.173 0.000 1.142 112 R CA 2.187 58.421 56.100 0.224 0.000 0.953 112 R CB 0.035 30.457 30.300 0.202 0.000 0.860 112 R HN 0.757 nan 8.270 nan 0.000 0.438 113 E N -0.690 119.623 120.200 0.189 0.000 2.482 113 E HA 0.061 4.251 4.350 -0.266 0.000 0.196 113 E C -0.339 176.137 176.600 -0.208 0.000 1.047 113 E CA 0.205 56.584 56.400 -0.034 0.000 0.869 113 E CB 0.019 29.660 29.700 -0.100 0.000 0.836 113 E HN 0.154 nan 8.360 nan 0.000 0.520 114 L N 0.735 121.907 121.223 -0.084 0.000 2.307 114 L HA 0.376 4.556 4.340 -0.266 0.000 0.284 114 L C -0.423 176.421 176.870 -0.042 0.000 1.023 114 L CA -0.571 54.199 54.840 -0.117 0.000 0.810 114 L CB 0.928 43.003 42.059 0.027 0.000 1.231 114 L HN -0.097 nan 8.230 nan 0.000 0.423 115 R N 3.479 123.896 120.500 -0.138 0.000 3.225 115 R HA -0.200 3.980 4.340 -0.266 0.000 0.245 115 R C 0.505 176.786 176.300 -0.032 0.000 0.928 115 R CA 0.897 56.902 56.100 -0.160 0.000 0.632 115 R CB -2.588 27.416 30.300 -0.492 0.000 1.038 115 R HN 0.868 nan 8.270 nan 0.000 0.461 116 S N -2.401 113.293 115.700 -0.010 0.000 3.473 116 S HA -0.246 4.064 4.470 -0.266 0.000 0.339 116 S C 1.115 175.759 174.600 0.072 0.000 1.148 116 S CA 2.024 60.241 58.200 0.029 0.000 0.969 116 S CB -1.302 61.918 63.200 0.032 0.000 0.936 116 S HN 1.535 nan 8.310 nan 0.000 0.530 117 G N 0.230 109.094 108.800 0.107 0.000 2.160 117 G HA2 -0.295 3.505 3.960 -0.266 0.000 0.251 117 G HA3 -0.295 3.505 3.960 -0.266 0.000 0.251 117 G C 0.172 175.178 174.900 0.178 0.000 1.008 117 G CA 1.012 46.202 45.100 0.151 0.000 0.724 117 G HN 1.629 nan 8.290 nan 0.000 0.514 118 T N -3.612 111.080 114.554 0.229 0.000 2.881 118 T HA 0.693 4.884 4.350 -0.266 0.000 0.278 118 T C 1.330 176.258 174.700 0.380 0.000 0.982 118 T CA -0.004 62.256 62.100 0.266 0.000 0.989 118 T CB 2.278 71.305 68.868 0.265 0.000 1.058 118 T HN 0.419 nan 8.240 nan 0.000 0.529 119 V N -0.723 119.340 119.914 0.248 0.000 2.627 119 V HA 0.199 4.160 4.120 -0.266 0.000 0.239 119 V C 0.120 176.140 176.094 -0.124 0.000 1.077 119 V CA 0.392 62.749 62.300 0.095 0.000 1.103 119 V CB -0.525 31.360 31.823 0.103 0.000 0.802 119 V HN 0.824 nan 8.190 nan 0.000 0.482 120 Y N 0.816 121.123 120.300 0.012 0.000 2.327 120 Y HA 0.418 4.812 4.550 -0.261 0.000 0.336 120 Y C 0.294 176.320 175.900 0.210 0.000 1.035 120 Y CA -0.054 58.060 58.100 0.023 0.000 1.165 120 Y CB 0.404 38.897 38.460 0.054 0.000 1.181 120 Y HN 0.322 nan 8.280 nan 0.000 0.494 121 H N 2.393 121.597 119.070 0.223 0.000 2.505 121 H HA 0.233 4.625 4.556 -0.272 0.000 0.338 121 H C -1.023 174.469 175.328 0.272 0.000 1.057 121 H CA -1.337 54.836 56.048 0.209 0.000 1.202 121 H CB 1.272 31.098 29.762 0.107 0.000 1.466 121 H HN 0.582 nan 8.280 nan 0.000 0.499 122 D N 2.975 123.658 120.400 0.472 0.000 2.304 122 D HA 0.119 4.599 4.640 -0.266 0.000 0.250 122 D C -0.280 176.246 176.300 0.377 0.000 1.107 122 D CA -0.123 54.191 54.000 0.522 0.000 0.885 122 D CB 2.385 43.538 40.800 0.588 0.000 1.192 122 D HN 0.144 nan 8.370 nan 0.000 0.436 123 V N 4.187 124.283 119.914 0.304 0.000 2.326 123 V HA 0.325 4.285 4.120 -0.266 0.000 0.281 123 V C -0.756 175.438 176.094 0.166 0.000 1.015 123 V CA -0.629 61.732 62.300 0.101 0.000 0.823 123 V CB 0.043 31.929 31.823 0.105 0.000 1.009 123 V HN 0.430 nan 8.190 nan 0.000 0.436 124 Y N 4.441 124.823 120.300 0.137 0.000 2.597 124 Y HA 0.862 5.256 4.550 -0.260 0.000 0.340 124 Y C -3.019 172.997 175.900 0.193 0.000 1.097 124 Y CA -3.316 54.865 58.100 0.134 0.000 1.037 124 Y CB 1.553 40.008 38.460 -0.007 0.000 1.305 124 Y HN 0.370 nan 8.280 nan 0.000 0.463 125 P HA 0.263 nan 4.420 nan 0.000 0.278 125 P C -0.782 176.820 177.300 0.505 0.000 1.238 125 P CA -0.124 63.166 63.100 0.316 0.000 0.794 125 P CB 1.976 33.797 31.700 0.202 0.000 0.955 126 S N 2.188 118.106 115.700 0.363 0.000 2.548 126 S HA 0.582 4.892 4.470 -0.266 0.000 0.276 126 S C -2.809 171.886 174.600 0.159 0.000 1.129 126 S CA -1.765 56.608 58.200 0.287 0.000 0.931 126 S CB 0.804 64.114 63.200 0.183 0.000 1.068 126 S HN 0.189 nan 8.310 nan 0.000 0.480 127 P HA 0.266 nan 4.420 nan 0.000 0.266 127 P C 0.642 177.910 177.300 -0.054 0.000 1.195 127 P CA 0.862 63.863 63.100 -0.165 0.000 0.768 127 P CB 0.338 31.775 31.700 -0.438 0.000 0.838 128 G N 1.552 110.342 108.800 -0.016 0.000 2.225 128 G HA2 -0.167 3.633 3.960 -0.266 0.000 0.267 128 G HA3 -0.167 3.633 3.960 -0.266 0.000 0.267 128 G C 0.493 175.406 174.900 0.021 0.000 1.024 128 G CA -0.017 45.080 45.100 -0.004 0.000 0.784 128 G HN 0.845 nan 8.290 nan 0.000 0.507 129 A N 0.128 122.970 122.820 0.036 0.000 2.520 129 A HA 0.443 4.603 4.320 -0.266 0.000 0.235 129 A C 0.815 178.438 177.584 0.065 0.000 1.065 129 A CA 0.284 52.351 52.037 0.050 0.000 0.764 129 A CB 0.143 19.169 19.000 0.045 0.000 1.002 129 A HN 0.827 nan 8.150 nan 0.000 0.502 130 H N 1.385 120.448 119.070 -0.012 0.000 2.732 130 H HA 0.033 4.425 4.556 -0.273 0.000 0.351 130 H C 1.437 176.754 175.328 -0.018 0.000 1.090 130 H CA 0.899 56.941 56.048 -0.010 0.000 1.431 130 H CB 0.553 30.277 29.762 -0.063 0.000 1.447 130 H HN 0.991 nan 8.280 nan 0.000 0.582 131 H N 2.958 121.737 119.070 -0.484 0.000 2.489 131 H HA -0.053 4.345 4.556 -0.264 0.000 0.295 131 H C 1.244 176.509 175.328 -0.104 0.000 1.082 131 H CA 1.383 57.278 56.048 -0.255 0.000 1.295 131 H CB 0.092 29.691 29.762 -0.271 0.000 1.380 131 H HN 0.465 nan 8.280 nan 0.000 0.548 132 L N 0.253 121.229 121.223 -0.412 0.000 2.607 132 L HA 0.150 4.330 4.340 -0.266 0.000 0.228 132 L C 0.975 177.805 176.870 -0.067 0.000 1.123 132 L CA -0.119 54.585 54.840 -0.226 0.000 0.890 132 L CB 0.067 41.996 42.059 -0.216 0.000 1.103 132 L HN 0.267 nan 8.230 nan 0.000 0.468 133 S N -0.297 115.418 115.700 0.026 0.000 2.592 133 S HA 0.042 4.352 4.470 -0.266 0.000 0.271 133 S C 1.430 176.050 174.600 0.033 0.000 1.326 133 S CA -0.011 58.205 58.200 0.026 0.000 1.024 133 S CB 1.380 64.604 63.200 0.041 0.000 0.921 133 S HN 0.350 nan 8.310 nan 0.000 0.527 134 S N 2.104 117.828 115.700 0.040 0.000 2.555 134 S HA 0.054 4.365 4.470 -0.266 0.000 0.230 134 S C 0.980 175.592 174.600 0.019 0.000 0.978 134 S CA 0.531 58.770 58.200 0.065 0.000 0.934 134 S CB -0.414 62.831 63.200 0.075 0.000 0.766 134 S HN 0.822 nan 8.310 nan 0.000 0.533 135 E N 1.964 122.149 120.200 -0.025 0.000 2.481 135 E HA 0.024 4.214 4.350 -0.266 0.000 0.195 135 E C 0.489 177.106 176.600 0.028 0.000 1.047 135 E CA 0.454 56.829 56.400 -0.043 0.000 0.867 135 E CB 0.000 29.663 29.700 -0.063 0.000 0.858 135 E HN 0.778 nan 8.360 nan 0.000 0.513 136 T N -1.308 113.267 114.554 0.035 0.000 2.856 136 T HA 0.145 4.335 4.350 -0.266 0.000 0.306 136 T C 1.048 175.710 174.700 -0.064 0.000 1.062 136 T CA 0.051 62.155 62.100 0.006 0.000 1.083 136 T CB 1.548 70.428 68.868 0.020 0.000 0.984 136 T HN 0.072 nan 8.240 nan 0.000 0.542 137 S N 0.064 115.623 115.700 -0.235 0.000 4.471 137 S HA 0.091 4.402 4.470 -0.266 0.000 0.191 137 S C 1.439 175.774 174.600 -0.441 0.000 1.128 137 S CA -0.429 57.325 58.200 -0.744 0.000 1.153 137 S CB -0.117 62.426 63.200 -1.095 0.000 1.583 137 S HN 0.618 nan 8.310 nan 0.000 0.590 138 E N 3.094 123.128 120.200 -0.277 0.000 2.153 138 E HA 0.009 4.199 4.350 -0.266 0.000 0.194 138 E C 0.997 177.554 176.600 -0.071 0.000 0.988 138 E CA 1.529 57.844 56.400 -0.142 0.000 0.811 138 E CB -0.784 28.867 29.700 -0.083 0.000 0.746 138 E HN 0.814 nan 8.360 nan 0.000 0.466 139 T N -0.461 114.060 114.554 -0.056 0.000 2.867 139 T HA 0.454 4.644 4.350 -0.266 0.000 0.282 139 T C 0.153 174.850 174.700 -0.004 0.000 1.000 139 T CA -1.078 61.008 62.100 -0.023 0.000 1.042 139 T CB 1.740 70.600 68.868 -0.015 0.000 0.973 139 T HN -0.008 nan 8.240 nan 0.000 0.465 140 L N 3.101 124.324 121.223 0.000 0.000 2.499 140 L HA 0.370 4.550 4.340 -0.266 0.000 0.273 140 L C -0.232 176.646 176.870 0.013 0.000 1.195 140 L CA -0.442 54.400 54.840 0.002 0.000 0.882 140 L CB 0.080 42.127 42.059 -0.019 0.000 1.133 140 L HN 0.742 nan 8.230 nan 0.000 0.483 141 L N 5.668 126.904 121.223 0.023 0.000 2.268 141 L HA 0.336 4.516 4.340 -0.266 0.000 0.289 141 L C 0.094 176.975 176.870 0.019 0.000 1.064 141 L CA 0.218 55.079 54.840 0.035 0.000 0.824 141 L CB -0.010 42.098 42.059 0.082 0.000 1.202 141 L HN 0.629 nan 8.230 nan 0.000 0.433 142 E N 3.389 123.608 120.200 0.032 0.000 2.418 142 E HA -0.005 4.185 4.350 -0.266 0.000 0.261 142 E C -0.358 176.364 176.600 0.202 0.000 1.070 142 E CA -0.069 56.367 56.400 0.059 0.000 0.931 142 E CB 0.348 30.106 29.700 0.098 0.000 0.954 142 E HN 0.353 nan 8.360 nan 0.000 0.439 143 F N 3.009 123.073 119.950 0.190 0.000 2.623 143 F HA -0.067 4.261 4.527 -0.332 0.000 0.383 143 F C 1.141 177.135 175.800 0.323 0.000 1.077 143 F CA 0.940 59.066 58.000 0.211 0.000 1.268 143 F CB -0.029 39.103 39.000 0.220 0.000 1.053 143 F HN 0.328 nan 8.300 nan 0.000 0.571 144 H N -0.287 118.943 119.070 0.267 0.000 3.068 144 H HA 0.289 4.936 4.556 0.150 0.000 0.342 144 H C -1.287 174.113 175.328 0.120 0.000 1.284 144 H CA -1.057 55.089 56.048 0.163 0.000 1.181 144 H CB 0.470 30.259 29.762 0.045 0.000 1.898 144 H HN 0.315 nan 8.280 nan 0.000 0.540 145 T N 1.668 116.299 114.554 0.128 0.000 2.897 145 T HA 0.133 4.323 4.350 -0.266 0.000 0.294 145 T C 0.267 175.038 174.700 0.118 0.000 1.004 145 T CA -0.309 61.855 62.100 0.107 0.000 1.106 145 T CB 1.012 69.981 68.868 0.170 0.000 0.949 145 T HN 0.515 nan 8.240 nan 0.000 0.520 146 E N 2.833 123.104 120.200 0.118 0.000 2.257 146 E HA 0.216 4.406 4.350 -0.266 0.000 0.278 146 E C 0.312 176.850 176.600 -0.104 0.000 1.049 146 E CA 0.065 56.549 56.400 0.141 0.000 0.876 146 E CB 0.043 29.848 29.700 0.174 0.000 1.035 146 E HN 0.603 nan 8.360 nan 0.000 0.419 147 M N 2.960 122.421 119.600 -0.232 0.000 2.302 147 M HA -0.338 3.982 4.480 -0.266 0.000 0.200 147 M C 0.878 176.744 176.300 -0.724 0.000 0.366 147 M CA 0.575 55.412 55.300 -0.771 0.000 0.440 147 M CB -1.483 30.723 32.600 -0.657 0.000 1.475 147 M HN 0.619 nan 8.290 nan 0.000 0.905 148 A N -0.097 122.456 122.820 -0.446 0.000 2.024 148 A HA -0.159 4.001 4.320 -0.266 0.000 0.220 148 A C 1.331 178.810 177.584 -0.174 0.000 1.164 148 A CA 2.037 53.974 52.037 -0.167 0.000 0.643 148 A CB -0.634 18.382 19.000 0.026 0.000 0.806 148 A HN 0.885 nan 8.150 nan 0.000 0.451 149 Y N -2.695 117.625 120.300 0.033 0.000 2.529 149 Y HA 0.287 4.681 4.550 -0.261 0.000 0.290 149 Y C 0.942 176.859 175.900 0.028 0.000 1.177 149 Y CA -0.338 57.776 58.100 0.023 0.000 1.305 149 Y CB -0.728 37.760 38.460 0.046 0.000 1.047 149 Y HN 0.366 nan 8.280 nan 0.000 0.522 150 H N 2.211 121.128 119.070 -0.256 0.000 2.517 150 H HA 0.325 4.719 4.556 -0.270 0.000 0.317 150 H C 1.047 176.270 175.328 -0.175 0.000 1.080 150 H CA -0.705 55.244 56.048 -0.165 0.000 1.301 150 H CB 1.262 30.851 29.762 -0.288 0.000 1.425 150 H HN 0.332 nan 8.280 nan 0.000 0.471 151 R N 3.780 124.328 120.500 0.081 0.000 2.127 151 R HA -0.024 4.156 4.340 -0.266 0.000 0.238 151 R C 0.739 177.087 176.300 0.081 0.000 1.134 151 R CA 1.249 57.356 56.100 0.012 0.000 0.975 151 R CB 0.105 30.366 30.300 -0.066 0.000 0.865 151 R HN 0.567 nan 8.270 nan 0.000 0.447 152 L N 1.546 122.926 121.223 0.262 0.000 2.783 152 L HA 0.186 4.366 4.340 -0.266 0.000 0.236 152 L C 0.280 177.103 176.870 -0.078 0.000 1.225 152 L CA -0.369 54.495 54.840 0.039 0.000 1.026 152 L CB -0.049 42.044 42.059 0.057 0.000 1.314 152 L HN 0.303 nan 8.230 nan 0.000 0.489 153 Q N 3.386 123.130 119.800 -0.094 0.000 2.304 153 Q HA 0.008 4.188 4.340 -0.266 0.000 0.315 153 Q C -2.098 173.920 176.000 0.029 0.000 1.075 153 Q CA -0.971 54.761 55.803 -0.119 0.000 0.988 153 Q CB 0.778 29.512 28.738 -0.007 0.000 1.146 153 Q HN 0.057 nan 8.270 nan 0.000 0.383 154 P HA 0.015 nan 4.420 nan 0.000 0.278 154 P C -0.585 176.397 177.300 -0.531 0.000 1.238 154 P CA -0.028 62.990 63.100 -0.137 0.000 0.794 154 P CB 0.717 32.398 31.700 -0.032 0.000 0.955 155 N N 1.293 119.487 118.700 -0.843 0.000 2.188 155 N HA -0.114 4.466 4.740 -0.266 0.000 0.184 155 N C -0.224 174.507 175.510 -1.298 0.000 1.018 155 N CA 0.806 52.805 53.050 -1.751 0.000 0.858 155 N CB -0.042 37.632 38.487 -1.356 0.000 0.989 155 N HN 0.455 nan 8.380 nan 0.000 0.426 156 Y N -0.583 119.554 120.300 -0.272 0.000 2.462 156 Y HA 0.494 4.881 4.550 -0.271 0.000 0.346 156 Y C -0.701 175.188 175.900 -0.018 0.000 0.976 156 Y CA -1.255 56.776 58.100 -0.115 0.000 1.044 156 Y CB 1.853 40.282 38.460 -0.052 0.000 1.230 156 Y HN -0.350 nan 8.280 nan 0.000 0.455 157 V N 4.489 124.501 119.914 0.164 0.000 2.417 157 V HA 0.436 4.396 4.120 -0.266 0.000 0.291 157 V C -0.285 175.805 176.094 -0.007 0.000 1.024 157 V CA -0.690 61.672 62.300 0.104 0.000 0.861 157 V CB 1.317 33.168 31.823 0.046 0.000 0.985 157 V HN 0.734 nan 8.190 nan 0.000 0.436 158 M N 6.222 125.771 119.600 -0.085 0.000 2.311 158 M HA 0.612 4.932 4.480 -0.266 0.000 0.325 158 M C -1.262 174.972 176.300 -0.111 0.000 1.061 158 M CA -0.394 54.847 55.300 -0.099 0.000 0.957 158 M CB 2.001 34.535 32.600 -0.110 0.000 1.646 158 M HN 0.386 nan 8.290 nan 0.000 0.434 159 L N 2.686 123.860 121.223 -0.080 0.000 2.349 159 L HA 0.815 4.995 4.340 -0.266 0.000 0.278 159 L C -0.467 176.390 176.870 -0.021 0.000 0.996 159 L CA -0.700 54.109 54.840 -0.050 0.000 0.825 159 L CB 1.894 43.919 42.059 -0.056 0.000 1.243 159 L HN 0.794 nan 8.230 nan 0.000 0.412 160 A N 2.182 125.016 122.820 0.023 0.000 2.331 160 A HA 0.538 4.698 4.320 -0.266 0.000 0.320 160 A C -0.746 176.864 177.584 0.043 0.000 1.138 160 A CA -0.458 51.605 52.037 0.044 0.000 0.790 160 A CB 1.495 20.547 19.000 0.087 0.000 1.206 160 A HN 0.798 nan 8.150 nan 0.000 0.470 161 C N 2.396 121.698 119.300 0.003 0.000 2.325 161 C HA 0.566 4.866 4.460 -0.266 0.000 0.347 161 C C 1.448 176.409 174.990 -0.049 0.000 1.263 161 C CA 0.064 59.062 59.018 -0.033 0.000 1.806 161 C CB -0.242 27.480 27.740 -0.030 0.000 2.405 161 C HN 0.891 nan 8.230 nan 0.000 0.537 162 S N 3.655 119.280 115.700 -0.126 0.000 2.460 162 S HA 0.253 4.563 4.470 -0.266 0.000 0.226 162 S C 0.546 175.101 174.600 -0.074 0.000 1.057 162 S CA 0.468 58.574 58.200 -0.156 0.000 0.948 162 S CB 0.116 63.066 63.200 -0.417 0.000 0.822 162 S HN 0.816 nan 8.310 nan 0.000 0.512 163 R N 0.352 120.842 120.500 -0.017 0.000 2.628 163 R HA 0.672 4.853 4.340 -0.266 0.000 0.288 163 R C -0.959 175.329 176.300 -0.021 0.000 0.980 163 R CA -0.390 55.722 56.100 0.021 0.000 0.891 163 R CB 1.906 32.269 30.300 0.104 0.000 1.188 163 R HN 0.258 nan 8.270 nan 0.000 0.450 164 A N 1.954 124.737 122.820 -0.062 0.000 2.257 164 A HA 0.252 4.412 4.320 -0.266 0.000 0.289 164 A C -0.211 177.276 177.584 -0.160 0.000 1.095 164 A CA -0.718 51.259 52.037 -0.101 0.000 0.836 164 A CB 0.369 19.329 19.000 -0.066 0.000 1.111 164 A HN 0.814 nan 8.150 nan 0.000 0.497 165 D N -0.562 119.703 120.400 -0.225 0.000 2.382 165 D HA 0.019 4.499 4.640 -0.266 0.000 0.240 165 D C 0.491 176.738 176.300 -0.088 0.000 1.146 165 D CA 0.098 53.984 54.000 -0.189 0.000 0.897 165 D CB 0.194 40.812 40.800 -0.304 0.000 1.197 165 D HN 0.601 nan 8.370 nan 0.000 0.432 166 H N 0.792 119.863 119.070 0.002 0.000 2.289 166 H HA -0.161 4.235 4.556 -0.267 0.000 0.294 166 H C 1.207 176.538 175.328 0.004 0.000 1.095 166 H CA 2.242 58.295 56.048 0.007 0.000 1.256 166 H CB -0.034 29.735 29.762 0.011 0.000 1.359 166 H HN 0.614 nan 8.280 nan 0.000 0.487 167 E N 0.276 120.570 120.200 0.156 0.000 2.479 167 E HA 0.098 4.288 4.350 -0.266 0.000 0.193 167 E C -0.124 176.505 176.600 0.049 0.000 1.049 167 E CA -0.176 56.276 56.400 0.086 0.000 0.870 167 E CB 0.383 30.134 29.700 0.086 0.000 0.944 167 E HN 0.286 nan 8.360 nan 0.000 0.492 168 R N 0.009 120.532 120.500 0.038 0.000 3.333 168 R HA -0.188 3.992 4.340 -0.266 0.000 0.256 168 R C 0.810 177.183 176.300 0.122 0.000 1.010 168 R CA 0.797 56.919 56.100 0.036 0.000 0.680 168 R CB -2.424 27.860 30.300 -0.026 0.000 1.102 168 R HN 0.130 nan 8.270 nan 0.000 0.440 169 T N -1.254 113.394 114.554 0.157 0.000 3.014 169 T HA 0.289 4.479 4.350 -0.266 0.000 0.250 169 T C 0.717 175.561 174.700 0.240 0.000 1.060 169 T CA 0.668 62.918 62.100 0.249 0.000 1.040 169 T CB 0.221 69.198 68.868 0.181 0.000 0.971 169 T HN 0.493 nan 8.240 nan 0.000 0.497 170 A N 1.629 124.498 122.820 0.081 0.000 2.438 170 A HA 0.704 4.864 4.320 -0.266 0.000 0.280 170 A C 0.368 177.849 177.584 -0.172 0.000 1.160 170 A CA -0.247 51.760 52.037 -0.049 0.000 0.821 170 A CB -0.292 18.482 19.000 -0.378 0.000 1.101 170 A HN 0.552 nan 8.150 nan 0.000 0.515 171 A N 3.153 125.786 122.820 -0.311 0.000 2.317 171 A HA 0.695 4.855 4.320 -0.266 0.000 0.327 171 A C 0.347 177.757 177.584 -0.291 0.000 1.178 171 A CA -0.406 51.273 52.037 -0.597 0.000 0.817 171 A CB 0.567 19.023 19.000 -0.907 0.000 1.189 171 A HN 0.708 nan 8.150 nan 0.000 0.489 172 T N 3.336 117.746 114.554 -0.240 0.000 2.771 172 T HA 0.501 4.691 4.350 -0.266 0.000 0.291 172 T C -0.145 174.494 174.700 -0.103 0.000 0.954 172 T CA 0.091 62.126 62.100 -0.108 0.000 1.045 172 T CB 0.035 68.859 68.868 -0.074 0.000 0.917 172 T HN 0.428 nan 8.240 nan 0.000 0.484 173 L N 3.916 125.114 121.223 -0.041 0.000 2.325 173 L HA 0.815 4.995 4.340 -0.266 0.000 0.278 173 L C -0.042 176.970 176.870 0.236 0.000 1.023 173 L CA -1.226 53.627 54.840 0.022 0.000 0.811 173 L CB 1.550 43.538 42.059 -0.119 0.000 1.249 173 L HN 0.412 nan 8.230 nan 0.000 0.431 174 V N -0.374 119.674 119.914 0.222 0.000 2.876 174 V HA 0.985 4.946 4.120 -0.266 0.000 0.312 174 V C -0.551 175.618 176.094 0.124 0.000 1.085 174 V CA -0.694 61.724 62.300 0.196 0.000 0.945 174 V CB 1.759 33.549 31.823 -0.054 0.000 1.017 174 V HN 0.849 nan 8.190 nan 0.000 0.428 175 A N 2.038 124.800 122.820 -0.097 0.000 2.375 175 A HA 0.806 4.966 4.320 -0.266 0.000 0.295 175 A C -0.344 177.149 177.584 -0.152 0.000 1.066 175 A CA -0.208 51.683 52.037 -0.244 0.000 0.722 175 A CB 1.615 20.173 19.000 -0.737 0.000 1.206 175 A HN 1.424 nan 8.150 nan 0.000 0.435 176 S N 1.832 117.500 115.700 -0.052 0.000 2.480 176 S HA 0.314 4.624 4.470 -0.266 0.000 0.286 176 S C 1.082 175.654 174.600 -0.046 0.000 1.180 176 S CA -0.021 58.176 58.200 -0.006 0.000 1.075 176 S CB 1.327 64.560 63.200 0.055 0.000 0.996 176 S HN 1.468 nan 8.310 nan 0.000 0.487 177 V N 6.543 126.431 119.914 -0.043 0.000 2.594 177 V HA -0.071 3.889 4.120 -0.266 0.000 0.253 177 V C 2.243 178.301 176.094 -0.060 0.000 1.069 177 V CA 1.852 64.114 62.300 -0.064 0.000 1.082 177 V CB -0.536 31.253 31.823 -0.057 0.000 0.680 177 V HN 0.904 nan 8.190 nan 0.000 0.469 178 R N -0.545 119.929 120.500 -0.044 0.000 2.189 178 R HA -0.046 4.135 4.340 -0.266 0.000 0.218 178 R C 2.251 178.531 176.300 -0.033 0.000 1.074 178 R CA 1.153 57.225 56.100 -0.046 0.000 0.991 178 R CB -0.118 30.159 30.300 -0.038 0.000 0.883 178 R HN 0.475 nan 8.270 nan 0.000 0.457 179 K N -0.301 120.085 120.400 -0.024 0.000 2.242 179 K HA 0.127 4.287 4.320 -0.266 0.000 0.200 179 K C 1.943 178.523 176.600 -0.032 0.000 1.050 179 K CA 0.764 57.040 56.287 -0.017 0.000 0.981 179 K CB 0.268 32.768 32.500 -0.001 0.000 0.795 179 K HN 0.058 nan 8.250 nan 0.000 0.477 180 A N 1.224 124.013 122.820 -0.052 0.000 1.930 180 A HA -0.080 4.080 4.320 -0.266 0.000 0.215 180 A C 2.023 179.574 177.584 -0.055 0.000 1.176 180 A CA 0.737 52.735 52.037 -0.064 0.000 0.632 180 A CB -0.390 18.548 19.000 -0.103 0.000 0.819 180 A HN 0.174 nan 8.150 nan 0.000 0.445 181 L N 0.428 121.618 121.223 -0.055 0.000 2.043 181 L HA -0.099 4.081 4.340 -0.266 0.000 0.212 181 L C -0.830 176.017 176.870 -0.038 0.000 1.075 181 L CA 2.320 57.130 54.840 -0.050 0.000 0.752 181 L CB -0.986 41.038 42.059 -0.059 0.000 0.891 181 L HN 0.185 nan 8.230 nan 0.000 0.432 182 P HA -0.151 nan 4.420 nan 0.000 0.219 182 P C 1.764 179.051 177.300 -0.021 0.000 1.146 182 P CA 1.263 64.347 63.100 -0.026 0.000 0.808 182 P CB -0.047 31.639 31.700 -0.023 0.000 0.779 183 L N -2.148 119.061 121.223 -0.023 0.000 2.395 183 L HA -0.003 4.177 4.340 -0.266 0.000 0.218 183 L C 0.775 177.635 176.870 -0.017 0.000 1.130 183 L CA 0.282 55.111 54.840 -0.018 0.000 0.826 183 L CB -0.505 41.542 42.059 -0.020 0.000 0.941 183 L HN 0.004 nan 8.230 nan 0.000 0.451 184 L N 0.696 121.907 121.223 -0.020 0.000 2.357 184 L HA 0.221 4.402 4.340 -0.266 0.000 0.273 184 L C -0.144 176.719 176.870 -0.012 0.000 1.080 184 L CA -0.428 54.402 54.840 -0.016 0.000 0.803 184 L CB 0.875 42.922 42.059 -0.019 0.000 1.174 184 L HN 0.069 nan 8.230 nan 0.000 0.443 185 D N 0.629 121.025 120.400 -0.007 0.000 2.383 185 D HA 0.087 4.567 4.640 -0.266 0.000 0.248 185 D C 0.743 177.040 176.300 -0.005 0.000 1.170 185 D CA -0.484 53.513 54.000 -0.005 0.000 0.977 185 D CB 1.027 41.826 40.800 -0.002 0.000 1.120 185 D HN 0.319 nan 8.370 nan 0.000 0.481 186 E N 0.459 120.656 120.200 -0.005 0.000 2.118 186 E HA -0.191 3.999 4.350 -0.266 0.000 0.195 186 E C 1.953 178.553 176.600 -0.001 0.000 0.992 186 E CA 1.119 57.516 56.400 -0.005 0.000 0.804 186 E CB -0.240 29.457 29.700 -0.005 0.000 0.741 186 E HN 0.464 nan 8.360 nan 0.000 0.458 187 R N 0.007 120.507 120.500 0.001 0.000 2.081 187 R HA -0.056 4.125 4.340 -0.266 0.000 0.235 187 R C 2.503 178.807 176.300 0.007 0.000 1.131 187 R CA 1.741 57.844 56.100 0.004 0.000 0.960 187 R CB -0.995 29.308 30.300 0.005 0.000 0.856 187 R HN 0.090 nan 8.270 nan 0.000 0.436 188 T N 0.487 115.045 114.554 0.007 0.000 2.737 188 T HA -0.068 4.122 4.350 -0.266 0.000 0.265 188 T C 1.778 176.484 174.700 0.010 0.000 1.038 188 T CA 1.237 63.343 62.100 0.010 0.000 1.144 188 T CB -0.117 68.755 68.868 0.007 0.000 0.866 188 T HN 0.223 nan 8.240 nan 0.000 0.434 189 R N 0.980 121.481 120.500 0.002 0.000 2.083 189 R HA -0.016 4.164 4.340 -0.266 0.000 0.237 189 R C 2.839 179.143 176.300 0.006 0.000 1.137 189 R CA 1.384 57.484 56.100 -0.000 0.000 0.951 189 R CB -0.557 29.737 30.300 -0.011 0.000 0.851 189 R HN 0.359 nan 8.270 nan 0.000 0.434 190 A N 1.128 123.951 122.820 0.005 0.000 1.908 190 A HA -0.229 3.931 4.320 -0.266 0.000 0.218 190 A C 2.138 179.732 177.584 0.016 0.000 1.181 190 A CA 1.691 53.733 52.037 0.009 0.000 0.627 190 A CB -0.416 18.588 19.000 0.006 0.000 0.818 190 A HN 0.149 nan 8.150 nan 0.000 0.445 191 R N -0.149 120.361 120.500 0.018 0.000 2.096 191 R HA 0.013 4.193 4.340 -0.266 0.000 0.235 191 R C 1.821 178.140 176.300 0.032 0.000 1.127 191 R CA 1.577 57.691 56.100 0.023 0.000 0.968 191 R CB -0.618 29.696 30.300 0.023 0.000 0.861 191 R HN 0.522 nan 8.270 nan 0.000 0.440 192 L N -0.126 121.119 121.223 0.036 0.000 2.179 192 L HA 0.057 4.237 4.340 -0.266 0.000 0.208 192 L C 0.522 177.428 176.870 0.060 0.000 1.096 192 L CA -0.211 54.660 54.840 0.052 0.000 0.779 192 L CB -0.318 41.772 42.059 0.052 0.000 0.922 192 L HN 0.129 nan 8.230 nan 0.000 0.443 193 L N 1.348 122.598 121.223 0.046 0.000 2.562 193 L HA -0.034 4.147 4.340 -0.266 0.000 0.271 193 L C 0.293 177.202 176.870 0.065 0.000 1.167 193 L CA 0.737 55.610 54.840 0.055 0.000 0.917 193 L CB -0.452 41.625 42.059 0.030 0.000 1.187 193 L HN 0.219 nan 8.230 nan 0.000 0.482 194 D N 1.970 122.430 120.400 0.100 0.000 3.079 194 D HA -0.251 4.230 4.640 -0.266 0.000 0.214 194 D C 0.395 176.726 176.300 0.051 0.000 1.145 194 D CA 0.908 54.959 54.000 0.085 0.000 0.958 194 D CB -0.491 40.346 40.800 0.063 0.000 1.117 194 D HN 0.657 nan 8.370 nan 0.000 0.416 195 R N 1.115 121.648 120.500 0.054 0.000 2.202 195 R HA 0.311 4.491 4.340 -0.266 0.000 0.334 195 R C 0.106 176.426 176.300 0.032 0.000 1.036 195 R CA -0.423 55.700 56.100 0.037 0.000 0.878 195 R CB 0.640 30.963 30.300 0.039 0.000 1.067 195 R HN -0.044 nan 8.270 nan 0.000 0.457 196 R N 4.694 125.203 120.500 0.015 0.000 2.442 196 R HA 0.198 4.378 4.340 -0.266 0.000 0.291 196 R C -0.241 176.068 176.300 0.015 0.000 1.069 196 R CA 0.454 56.557 56.100 0.006 0.000 1.022 196 R CB 0.905 31.199 30.300 -0.010 0.000 0.976 196 R HN 0.475 nan 8.270 nan 0.000 0.443 197 M N 3.631 123.244 119.600 0.021 0.000 2.457 197 M HA 0.376 4.696 4.480 -0.266 0.000 0.300 197 M C -2.420 173.894 176.300 0.022 0.000 1.141 197 M CA -2.504 52.811 55.300 0.025 0.000 0.901 197 M CB 2.518 35.140 32.600 0.038 0.000 1.687 197 M HN 0.200 nan 8.290 nan 0.000 0.449 198 P HA 0.072 nan 4.420 nan 0.000 0.266 198 P C -1.128 176.183 177.300 0.019 0.000 1.195 198 P CA -0.296 62.812 63.100 0.014 0.000 0.768 198 P CB 0.507 32.212 31.700 0.008 0.000 0.838 199 C N 4.398 123.710 119.300 0.021 0.000 2.642 199 C HA 0.417 4.717 4.460 -0.266 0.000 0.344 199 C C 0.251 175.229 174.990 -0.020 0.000 1.110 199 C CA -0.320 58.713 59.018 0.025 0.000 1.298 199 C CB -0.309 27.483 27.740 0.086 0.000 1.827 199 C HN 0.658 nan 8.230 nan 0.000 0.467 200 C N 3.300 122.566 119.300 -0.056 0.000 2.563 200 C HA 0.634 4.934 4.460 -0.266 0.000 0.358 200 C C 0.658 175.461 174.990 -0.312 0.000 1.336 200 C CA -0.234 58.708 59.018 -0.127 0.000 2.454 200 C CB 0.664 28.351 27.740 -0.088 0.000 2.448 200 C HN 0.854 nan 8.230 nan 0.000 0.670 201 V N -0.497 119.143 119.914 -0.456 0.000 3.019 201 V HA 0.556 4.516 4.120 -0.266 0.000 0.317 201 V C -0.265 175.555 176.094 -0.456 0.000 1.094 201 V CA -0.649 61.087 62.300 -0.941 0.000 1.000 201 V CB 1.248 32.490 31.823 -0.968 0.000 1.060 201 V HN 0.781 nan 8.190 nan 0.000 0.443 202 D N 0.600 120.836 120.400 -0.273 0.000 2.361 202 D HA 0.180 4.660 4.640 -0.266 0.000 0.239 202 D C 1.465 177.673 176.300 -0.153 0.000 1.200 202 D CA 0.081 54.045 54.000 -0.059 0.000 0.915 202 D CB 1.951 42.839 40.800 0.147 0.000 1.170 202 D HN 0.434 nan 8.370 nan 0.000 0.444 203 V N 1.612 121.378 119.914 -0.247 0.000 2.278 203 V HA -0.327 3.633 4.120 -0.266 0.000 0.251 203 V C 2.382 178.297 176.094 -0.299 0.000 1.062 203 V CA 2.578 64.695 62.300 -0.305 0.000 1.038 203 V CB -0.786 30.773 31.823 -0.441 0.000 0.646 203 V HN 0.735 nan 8.190 nan 0.000 0.447 204 A N -0.907 121.683 122.820 -0.383 0.000 2.024 204 A HA -0.179 3.981 4.320 -0.266 0.000 0.220 204 A C 1.833 179.038 177.584 -0.631 0.000 1.164 204 A CA 1.943 53.652 52.037 -0.546 0.000 0.643 204 A CB -0.664 17.882 19.000 -0.756 0.000 0.806 204 A HN 0.599 nan 8.150 nan 0.000 0.451 205 F N -0.504 119.269 119.950 -0.295 0.000 2.664 205 F HA 0.242 4.604 4.527 -0.275 0.000 0.303 205 F C 1.169 176.688 175.800 -0.467 0.000 1.092 205 F CA -0.437 57.255 58.000 -0.512 0.000 1.305 205 F CB 0.187 38.613 39.000 -0.958 0.000 1.054 205 F HN -0.021 nan 8.300 nan 0.000 0.565 206 R N 0.690 121.078 120.500 -0.187 0.000 2.707 206 R HA 0.519 4.699 4.340 -0.266 0.000 0.270 206 R C 0.462 176.711 176.300 -0.085 0.000 1.083 206 R CA 0.416 56.432 56.100 -0.140 0.000 1.182 206 R CB 0.181 30.403 30.300 -0.130 0.000 1.084 206 R HN 0.283 nan 8.270 nan 0.000 0.528 207 G N -1.080 107.691 108.800 -0.049 0.000 2.650 207 G HA2 0.216 4.016 3.960 -0.266 0.000 0.686 207 G HA3 0.216 4.016 3.960 -0.266 0.000 0.686 207 G C 0.354 175.265 174.900 0.018 0.000 1.205 207 G CA -0.175 44.914 45.100 -0.017 0.000 0.781 207 G HN 1.071 nan 8.290 nan 0.000 0.648 208 G N -1.875 106.939 108.800 0.023 0.000 2.176 208 G HA2 0.088 3.888 3.960 -0.266 0.000 0.252 208 G HA3 0.088 3.888 3.960 -0.266 0.000 0.252 208 G C 0.400 175.326 174.900 0.044 0.000 1.024 208 G CA 0.774 45.898 45.100 0.040 0.000 0.755 208 G HN 1.934 nan 8.290 nan 0.000 0.507 209 V N 1.213 121.145 119.914 0.029 0.000 2.304 209 V HA 0.223 4.183 4.120 -0.266 0.000 0.262 209 V C 1.349 177.452 176.094 0.014 0.000 1.061 209 V CA -0.094 62.222 62.300 0.026 0.000 0.872 209 V CB 1.096 32.929 31.823 0.017 0.000 1.077 209 V HN 0.251 nan 8.190 nan 0.000 0.480 210 D N 3.406 123.814 120.400 0.014 0.000 2.172 210 D HA -0.119 4.361 4.640 -0.266 0.000 0.196 210 D C 0.612 176.915 176.300 0.004 0.000 0.999 210 D CA 2.114 56.119 54.000 0.008 0.000 0.856 210 D CB 0.177 40.981 40.800 0.007 0.000 0.934 210 D HN 0.942 nan 8.370 nan 0.000 0.453 211 D N -4.438 115.964 120.400 0.004 0.000 2.738 211 D HA 0.155 4.635 4.640 -0.266 0.000 0.308 211 D C -2.532 173.769 176.300 0.001 0.000 1.311 211 D CA -1.079 52.922 54.000 0.001 0.000 0.799 211 D CB 0.637 41.437 40.800 -0.000 0.000 1.332 211 D HN -0.336 nan 8.370 nan 0.000 0.441 212 P HA 0.034 nan 4.420 nan 0.000 0.221 212 P C 1.443 178.742 177.300 -0.002 0.000 1.145 212 P CA 1.580 64.679 63.100 -0.001 0.000 0.795 212 P CB -0.007 31.692 31.700 -0.001 0.000 0.775 213 G N -0.160 108.639 108.800 -0.003 0.000 2.484 213 G HA2 -0.093 3.707 3.960 -0.266 0.000 0.218 213 G HA3 -0.093 3.707 3.960 -0.266 0.000 0.218 213 G C 1.385 176.281 174.900 -0.007 0.000 1.130 213 G CA 0.635 45.732 45.100 -0.005 0.000 0.784 213 G HN 0.360 nan 8.290 nan 0.000 0.543 214 A N -0.111 122.707 122.820 -0.002 0.000 2.275 214 A HA 0.475 4.635 4.320 -0.266 0.000 0.212 214 A C 0.926 178.514 177.584 0.008 0.000 1.201 214 A CA -0.458 51.579 52.037 -0.001 0.000 0.843 214 A CB -0.063 18.941 19.000 0.007 0.000 0.873 214 A HN 0.301 nan 8.150 nan 0.000 0.492 215 I N 1.372 121.946 120.570 0.006 0.000 2.710 215 I HA 0.115 4.126 4.170 -0.266 0.000 0.286 215 I C 1.139 177.263 176.117 0.012 0.000 1.181 215 I CA -0.323 60.983 61.300 0.009 0.000 1.430 215 I CB 0.848 38.848 38.000 0.001 0.000 1.367 215 I HN 0.316 nan 8.210 nan 0.000 0.577 216 A N 7.424 130.262 122.820 0.031 0.000 2.483 216 A HA 0.182 4.342 4.320 -0.266 0.000 0.238 216 A C -0.146 177.456 177.584 0.030 0.000 1.070 216 A CA -0.144 51.920 52.037 0.045 0.000 0.770 216 A CB 0.236 19.313 19.000 0.129 0.000 1.008 216 A HN 0.679 nan 8.150 nan 0.000 0.497 217 Q N 0.695 120.502 119.800 0.011 0.000 2.340 217 Q HA 0.549 4.730 4.340 -0.266 0.000 0.268 217 Q C -1.288 174.708 176.000 -0.006 0.000 1.031 217 Q CA -0.519 55.285 55.803 0.001 0.000 0.804 217 Q CB 2.008 30.735 28.738 -0.018 0.000 1.286 217 Q HN 0.443 nan 8.270 nan 0.000 0.448 218 V N 2.493 122.413 119.914 0.011 0.000 2.604 218 V HA 0.370 4.330 4.120 -0.266 0.000 0.305 218 V C -0.387 175.715 176.094 0.013 0.000 1.043 218 V CA -0.851 61.452 62.300 0.004 0.000 0.888 218 V CB 2.164 34.021 31.823 0.056 0.000 0.995 218 V HN 0.565 nan 8.190 nan 0.000 0.429 219 K N 5.751 126.144 120.400 -0.013 0.000 2.262 219 K HA 0.324 4.484 4.320 -0.266 0.000 0.282 219 K C -1.906 174.800 176.600 0.178 0.000 1.066 219 K CA -1.509 54.815 56.287 0.062 0.000 0.901 219 K CB 1.705 34.228 32.500 0.038 0.000 1.089 219 K HN 0.344 nan 8.250 nan 0.000 0.476 220 P HA -0.131 nan 4.420 nan 0.000 0.216 220 P C -0.354 177.075 177.300 0.214 0.000 1.150 220 P CA 1.132 64.351 63.100 0.200 0.000 0.837 220 P CB 0.341 32.142 31.700 0.169 0.000 0.786 221 L N -1.749 119.591 121.223 0.194 0.000 2.381 221 L HA 0.528 4.708 4.340 -0.266 0.000 0.268 221 L C -0.779 176.233 176.870 0.237 0.000 0.997 221 L CA -1.305 53.614 54.840 0.132 0.000 0.818 221 L CB 1.938 44.023 42.059 0.044 0.000 1.310 221 L HN 0.001 nan 8.230 nan 0.000 0.416 222 Y N 0.176 120.515 120.300 0.065 0.000 2.656 222 Y HA 0.842 5.223 4.550 -0.282 0.000 0.334 222 Y C 0.057 176.018 175.900 0.101 0.000 1.179 222 Y CA -0.391 57.749 58.100 0.066 0.000 1.050 222 Y CB 1.224 39.714 38.460 0.050 0.000 1.308 222 Y HN 0.848 nan 8.280 nan 0.000 0.456 223 G N 0.819 109.745 108.800 0.211 0.000 2.568 223 G HA2 -0.171 3.629 3.960 -0.266 0.000 0.222 223 G HA3 -0.171 3.629 3.960 -0.266 0.000 0.222 223 G C -1.081 173.807 174.900 -0.021 0.000 1.321 223 G CA -0.256 44.914 45.100 0.117 0.000 0.893 223 G HN 1.116 nan 8.290 nan 0.000 0.569 224 D N 1.427 121.769 120.400 -0.097 0.000 2.570 224 D HA 0.330 4.810 4.640 -0.266 0.000 0.243 224 D C 1.684 177.914 176.300 -0.116 0.000 1.171 224 D CA 1.125 55.060 54.000 -0.109 0.000 0.879 224 D CB 0.842 41.546 40.800 -0.159 0.000 1.143 224 D HN 1.133 nan 8.370 nan 0.000 0.511 225 A N 4.501 127.280 122.820 -0.068 0.000 2.019 225 A HA -0.186 3.975 4.320 -0.266 0.000 0.219 225 A C 1.574 179.112 177.584 -0.076 0.000 1.164 225 A CA 1.186 53.187 52.037 -0.061 0.000 0.644 225 A CB 0.046 19.025 19.000 -0.034 0.000 0.805 225 A HN 0.585 nan 8.150 nan 0.000 0.449 226 D N -1.031 119.319 120.400 -0.083 0.000 2.349 226 D HA 0.063 4.543 4.640 -0.266 0.000 0.215 226 D C -0.175 176.056 176.300 -0.114 0.000 1.016 226 D CA 0.775 54.725 54.000 -0.083 0.000 0.870 226 D CB 0.280 41.039 40.800 -0.067 0.000 0.917 226 D HN 0.427 nan 8.370 nan 0.000 0.524 227 D N 0.089 120.389 120.400 -0.166 0.000 3.285 227 D HA 0.096 4.576 4.640 -0.266 0.000 0.273 227 D C -2.677 173.402 176.300 -0.368 0.000 1.295 227 D CA -1.317 52.547 54.000 -0.228 0.000 0.762 227 D CB 1.043 41.711 40.800 -0.220 0.000 1.379 227 D HN -0.096 nan 8.370 nan 0.000 0.612 228 P HA 0.202 nan 4.420 nan 0.000 0.272 228 P C -0.110 176.887 177.300 -0.505 0.000 1.230 228 P CA -0.293 62.573 63.100 -0.390 0.000 0.788 228 P CB 0.743 32.319 31.700 -0.207 0.000 0.949 229 F N 0.471 120.119 119.950 -0.504 0.000 2.368 229 F HA 0.418 4.779 4.527 -0.276 0.000 0.315 229 F C 0.843 176.339 175.800 -0.506 0.000 1.145 229 F CA -0.297 57.333 58.000 -0.617 0.000 1.095 229 F CB 0.258 38.524 39.000 -1.224 0.000 1.286 229 F HN 0.118 nan 8.300 nan 0.000 0.530 230 L N 0.568 121.788 121.223 -0.005 0.000 2.386 230 L HA 0.843 5.023 4.340 -0.266 0.000 0.271 230 L C -0.624 176.409 176.870 0.272 0.000 0.993 230 L CA -0.177 54.731 54.840 0.113 0.000 0.819 230 L CB 2.006 44.113 42.059 0.081 0.000 1.294 230 L HN 0.572 nan 8.230 nan 0.000 0.414 231 G N 3.244 112.230 108.800 0.310 0.000 2.730 231 G HA2 0.517 4.317 3.960 -0.266 0.000 0.291 231 G HA3 0.517 4.317 3.960 -0.266 0.000 0.291 231 G C -2.297 172.774 174.900 0.285 0.000 1.456 231 G CA -0.288 44.986 45.100 0.290 0.000 0.996 231 G HN 0.639 nan 8.290 nan 0.000 0.528 232 Y N 2.061 122.433 120.300 0.121 0.000 2.479 232 Y HA 0.629 4.974 4.550 -0.343 0.000 0.338 232 Y C -1.902 174.084 175.900 0.144 0.000 1.055 232 Y CA -1.053 57.113 58.100 0.111 0.000 1.023 232 Y CB 2.711 41.214 38.460 0.071 0.000 1.287 232 Y HN 0.435 nan 8.280 nan 0.000 0.447 233 D N 5.538 125.601 120.400 -0.562 0.000 2.616 233 D HA 0.203 4.683 4.640 -0.266 0.000 0.238 233 D C 0.343 176.304 176.300 -0.564 0.000 1.354 233 D CA -0.403 53.413 54.000 -0.306 0.000 0.970 233 D CB 1.800 42.594 40.800 -0.009 0.000 1.369 233 D HN 0.895 nan 8.370 nan 0.000 0.585 234 R N 2.315 122.564 120.500 -0.417 0.000 2.105 234 R HA -0.129 4.051 4.340 -0.266 0.000 0.239 234 R C 1.251 177.508 176.300 -0.071 0.000 1.135 234 R CA 1.583 57.566 56.100 -0.194 0.000 0.967 234 R CB 0.363 30.769 30.300 0.177 0.000 0.861 234 R HN 0.399 nan 8.270 nan 0.000 0.442 235 E N -0.175 120.009 120.200 -0.027 0.000 2.190 235 E HA -0.041 4.149 4.350 -0.266 0.000 0.191 235 E C 1.946 178.547 176.600 0.000 0.000 0.978 235 E CA 0.692 57.105 56.400 0.021 0.000 0.839 235 E CB 0.213 29.958 29.700 0.076 0.000 0.787 235 E HN 0.407 nan 8.360 nan 0.000 0.473 236 L N 0.473 121.682 121.223 -0.024 0.000 2.416 236 L HA 0.109 4.289 4.340 -0.266 0.000 0.216 236 L C 0.944 177.802 176.870 -0.020 0.000 1.098 236 L CA -0.245 54.586 54.840 -0.015 0.000 0.840 236 L CB 0.080 42.144 42.059 0.007 0.000 0.981 236 L HN 0.052 nan 8.230 nan 0.000 0.462 237 L N 1.252 122.444 121.223 -0.052 0.000 2.410 237 L HA 0.295 4.475 4.340 -0.266 0.000 0.273 237 L C 0.366 177.226 176.870 -0.016 0.000 1.152 237 L CA 0.210 55.029 54.840 -0.035 0.000 0.855 237 L CB 0.935 42.944 42.059 -0.083 0.000 1.129 237 L HN -0.009 nan 8.230 nan 0.000 0.463 238 A N 7.379 130.201 122.820 0.003 0.000 3.204 238 A HA 0.521 4.681 4.320 -0.266 0.000 0.327 238 A C -2.482 175.112 177.584 0.017 0.000 0.998 238 A CA -1.245 50.797 52.037 0.009 0.000 0.891 238 A CB -0.588 18.415 19.000 0.005 0.000 1.061 238 A HN 0.592 nan 8.150 nan 0.000 0.478 239 P HA 0.028 nan 4.420 nan 0.000 0.264 239 P C -0.007 177.307 177.300 0.024 0.000 1.183 239 P CA 0.468 63.587 63.100 0.031 0.000 0.763 239 P CB 1.289 33.015 31.700 0.043 0.000 0.807 240 E N 0.928 121.140 120.200 0.021 0.000 2.175 240 E HA 0.044 4.234 4.350 -0.266 0.000 0.195 240 E C -0.021 176.589 176.600 0.017 0.000 0.934 240 E CA 0.720 57.130 56.400 0.017 0.000 0.870 240 E CB -0.244 29.464 29.700 0.013 0.000 0.838 240 E HN 0.527 nan 8.360 nan 0.000 0.474 241 D N 1.661 122.071 120.400 0.018 0.000 2.341 241 D HA 0.065 4.545 4.640 -0.266 0.000 0.245 241 D C -1.648 174.663 176.300 0.020 0.000 1.106 241 D CA -1.789 52.221 54.000 0.017 0.000 0.905 241 D CB 0.723 41.533 40.800 0.016 0.000 1.202 241 D HN -0.188 nan 8.370 nan 0.000 0.426 242 P HA -0.199 nan 4.420 nan 0.000 0.216 242 P C 0.951 178.264 177.300 0.022 0.000 1.154 242 P CA 1.826 64.938 63.100 0.019 0.000 0.865 242 P CB 0.203 31.913 31.700 0.016 0.000 0.789 243 A N -0.497 122.336 122.820 0.021 0.000 1.969 243 A HA -0.192 3.968 4.320 -0.266 0.000 0.218 243 A C 1.922 179.522 177.584 0.028 0.000 1.169 243 A CA 1.886 53.936 52.037 0.022 0.000 0.635 243 A CB -1.211 17.800 19.000 0.019 0.000 0.810 243 A HN 0.097 nan 8.150 nan 0.000 0.445 244 D N -0.086 120.332 120.400 0.030 0.000 2.123 244 D HA -0.086 4.395 4.640 -0.266 0.000 0.200 244 D C 1.900 178.227 176.300 0.045 0.000 0.976 244 D CA 1.204 55.226 54.000 0.037 0.000 0.831 244 D CB -0.248 40.573 40.800 0.035 0.000 0.974 244 D HN 0.464 nan 8.370 nan 0.000 0.469 245 K N 0.647 121.072 120.400 0.040 0.000 2.026 245 K HA -0.148 4.013 4.320 -0.266 0.000 0.208 245 K C 2.081 178.711 176.600 0.049 0.000 1.048 245 K CA 0.926 57.240 56.287 0.046 0.000 0.929 245 K CB -0.049 32.473 32.500 0.037 0.000 0.713 245 K HN 0.174 nan 8.250 nan 0.000 0.439 246 E N 0.753 120.977 120.200 0.039 0.000 2.085 246 E HA -0.223 3.967 4.350 -0.266 0.000 0.194 246 E C 1.920 178.544 176.600 0.040 0.000 0.994 246 E CA 1.220 57.642 56.400 0.036 0.000 0.801 246 E CB -0.042 29.674 29.700 0.028 0.000 0.743 246 E HN 0.320 nan 8.360 nan 0.000 0.453 247 A N 0.412 123.256 122.820 0.042 0.000 1.898 247 A HA -0.104 4.056 4.320 -0.266 0.000 0.216 247 A C 2.388 180.007 177.584 0.059 0.000 1.181 247 A CA 1.341 53.404 52.037 0.043 0.000 0.620 247 A CB -0.532 18.492 19.000 0.041 0.000 0.819 247 A HN 0.232 nan 8.150 nan 0.000 0.442 248 V N -0.172 119.791 119.914 0.081 0.000 2.427 248 V HA -0.194 3.766 4.120 -0.266 0.000 0.248 248 V C 2.991 179.164 176.094 0.131 0.000 1.051 248 V CA 1.723 64.101 62.300 0.130 0.000 1.048 248 V CB -1.063 30.852 31.823 0.152 0.000 0.666 248 V HN 0.600 nan 8.190 nan 0.000 0.456 249 A N -0.008 122.870 122.820 0.097 0.000 1.930 249 A HA -0.046 4.114 4.320 -0.266 0.000 0.217 249 A C 2.399 180.014 177.584 0.053 0.000 1.175 249 A CA 1.848 53.936 52.037 0.085 0.000 0.627 249 A CB -0.586 18.454 19.000 0.066 0.000 0.815 249 A HN 0.542 nan 8.150 nan 0.000 0.443 250 A N -0.434 122.408 122.820 0.037 0.000 1.898 250 A HA 0.035 4.195 4.320 -0.266 0.000 0.216 250 A C 2.099 179.678 177.584 -0.010 0.000 1.181 250 A CA 1.593 53.638 52.037 0.015 0.000 0.620 250 A CB -0.569 18.439 19.000 0.013 0.000 0.819 250 A HN 0.694 nan 8.150 nan 0.000 0.442 251 L N -0.169 121.047 121.223 -0.011 0.000 2.046 251 L HA -0.096 4.084 4.340 -0.266 0.000 0.208 251 L C 2.524 179.295 176.870 -0.165 0.000 1.077 251 L CA 2.625 57.421 54.840 -0.073 0.000 0.747 251 L CB -0.847 41.188 42.059 -0.040 0.000 0.896 251 L HN 0.323 nan 8.230 nan 0.000 0.432 252 S N -0.795 114.836 115.700 -0.116 0.000 2.370 252 S HA -0.278 4.032 4.470 -0.266 0.000 0.226 252 S C 2.209 176.772 174.600 -0.061 0.000 1.033 252 S CA 1.792 59.911 58.200 -0.134 0.000 1.011 252 S CB -0.363 62.906 63.200 0.115 0.000 0.852 252 S HN 0.573 nan 8.310 nan 0.000 0.457 253 K N 0.381 120.771 120.400 -0.016 0.000 2.057 253 K HA 0.011 4.172 4.320 -0.266 0.000 0.206 253 K C 2.203 178.791 176.600 -0.020 0.000 1.050 253 K CA 1.130 57.419 56.287 0.003 0.000 0.935 253 K CB -0.500 32.008 32.500 0.014 0.000 0.715 253 K HN 0.381 nan 8.250 nan 0.000 0.439 254 A N 1.371 124.161 122.820 -0.049 0.000 1.902 254 A HA -0.115 4.045 4.320 -0.266 0.000 0.217 254 A C 2.107 179.637 177.584 -0.091 0.000 1.181 254 A CA 1.228 53.230 52.037 -0.058 0.000 0.623 254 A CB -0.576 18.385 19.000 -0.064 0.000 0.818 254 A HN 0.315 nan 8.150 nan 0.000 0.443 255 L N -0.551 120.572 121.223 -0.168 0.000 2.046 255 L HA -0.195 3.986 4.340 -0.266 0.000 0.208 255 L C 2.130 178.919 176.870 -0.135 0.000 1.077 255 L CA 1.412 56.096 54.840 -0.260 0.000 0.747 255 L CB -0.670 41.086 42.059 -0.505 0.000 0.896 255 L HN 0.286 nan 8.230 nan 0.000 0.432 256 D N 0.215 120.613 120.400 -0.003 0.000 2.123 256 D HA -0.194 4.286 4.640 -0.266 0.000 0.196 256 D C 2.075 178.433 176.300 0.096 0.000 0.992 256 D CA 1.232 55.322 54.000 0.151 0.000 0.833 256 D CB -0.093 40.788 40.800 0.135 0.000 0.954 256 D HN 0.395 nan 8.370 nan 0.000 0.455 257 E N -0.048 120.175 120.200 0.038 0.000 2.338 257 E HA -0.086 4.104 4.350 -0.266 0.000 0.197 257 E C 1.711 178.328 176.600 0.029 0.000 1.007 257 E CA 0.535 56.954 56.400 0.032 0.000 0.849 257 E CB 0.305 30.013 29.700 0.014 0.000 0.774 257 E HN 0.265 nan 8.360 nan 0.000 0.506 258 V N -2.125 117.797 119.914 0.014 0.000 3.376 258 V HA 0.153 4.113 4.120 -0.266 0.000 0.313 258 V C 0.538 176.657 176.094 0.042 0.000 1.393 258 V CA -0.468 61.842 62.300 0.015 0.000 1.125 258 V CB 0.092 31.907 31.823 -0.013 0.000 1.037 258 V HN -0.137 nan 8.190 nan 0.000 0.440 259 T N 2.720 117.329 114.554 0.092 0.000 2.891 259 T HA 0.106 4.297 4.350 -0.266 0.000 0.296 259 T C -0.072 174.700 174.700 0.120 0.000 1.025 259 T CA 1.004 63.211 62.100 0.178 0.000 1.149 259 T CB 0.427 69.457 68.868 0.270 0.000 1.007 259 T HN 0.808 nan 8.240 nan 0.000 0.528 260 E N 0.956 121.221 120.200 0.109 0.000 2.222 260 E HA 0.586 4.776 4.350 -0.266 0.000 0.267 260 E C -1.066 175.546 176.600 0.019 0.000 0.884 260 E CA -0.901 55.537 56.400 0.064 0.000 0.764 260 E CB 1.205 30.947 29.700 0.071 0.000 1.169 260 E HN 0.702 nan 8.360 nan 0.000 0.413 261 A N 3.299 126.121 122.820 0.004 0.000 2.330 261 A HA 0.635 4.795 4.320 -0.266 0.000 0.327 261 A C -1.143 176.405 177.584 -0.061 0.000 1.155 261 A CA -0.592 51.406 52.037 -0.064 0.000 0.803 261 A CB 1.406 20.359 19.000 -0.078 0.000 1.208 261 A HN 0.388 nan 8.150 nan 0.000 0.477 262 V N 2.511 122.344 119.914 -0.135 0.000 2.531 262 V HA 0.305 4.266 4.120 -0.266 0.000 0.301 262 V C -1.476 174.538 176.094 -0.133 0.000 1.034 262 V CA -0.373 61.890 62.300 -0.062 0.000 0.865 262 V CB 1.497 33.280 31.823 -0.066 0.000 0.995 262 V HN 0.796 nan 8.190 nan 0.000 0.424 263 Y N 4.823 125.111 120.300 -0.019 0.000 2.404 263 Y HA 0.499 4.895 4.550 -0.257 0.000 0.344 263 Y C 0.350 176.228 175.900 -0.037 0.000 0.970 263 Y CA -0.428 57.653 58.100 -0.031 0.000 1.180 263 Y CB 1.096 39.540 38.460 -0.027 0.000 1.138 263 Y HN 0.443 nan 8.280 nan 0.000 0.510 264 L N 5.390 126.647 121.223 0.057 0.000 2.360 264 L HA 0.240 4.420 4.340 -0.266 0.000 0.276 264 L C 0.224 177.107 176.870 0.022 0.000 1.121 264 L CA -0.095 54.758 54.840 0.022 0.000 0.845 264 L CB 0.427 42.474 42.059 -0.019 0.000 1.143 264 L HN 0.647 nan 8.230 nan 0.000 0.452 265 E N 3.933 124.141 120.200 0.014 0.000 2.299 265 E HA 0.566 4.756 4.350 -0.266 0.000 0.260 265 E C -2.732 173.859 176.600 -0.015 0.000 0.944 265 E CA -2.752 53.647 56.400 -0.002 0.000 0.815 265 E CB 1.056 30.756 29.700 -0.001 0.000 1.252 265 E HN 0.215 nan 8.360 nan 0.000 0.418 266 P HA 0.023 nan 4.420 nan 0.000 0.262 266 P C 0.504 177.791 177.300 -0.021 0.000 1.182 266 P CA 1.684 64.768 63.100 -0.026 0.000 0.761 266 P CB 0.453 32.137 31.700 -0.027 0.000 0.795 267 G N 1.718 110.505 108.800 -0.022 0.000 2.194 267 G HA2 -0.169 3.631 3.960 -0.266 0.000 0.236 267 G HA3 -0.169 3.631 3.960 -0.266 0.000 0.236 267 G C -0.165 174.729 174.900 -0.011 0.000 0.987 267 G CA -0.353 44.737 45.100 -0.017 0.000 0.635 267 G HN 0.499 nan 8.290 nan 0.000 0.520 268 D N 0.107 120.500 120.400 -0.011 0.000 2.210 268 D HA 0.638 5.118 4.640 -0.266 0.000 0.249 268 D C 0.061 176.353 176.300 -0.013 0.000 1.062 268 D CA -0.075 53.919 54.000 -0.009 0.000 0.891 268 D CB 1.925 42.723 40.800 -0.004 0.000 1.186 268 D HN 0.321 nan 8.370 nan 0.000 0.432 269 L N 2.815 124.026 121.223 -0.020 0.000 2.404 269 L HA 0.385 4.566 4.340 -0.266 0.000 0.272 269 L C -1.727 175.113 176.870 -0.051 0.000 0.980 269 L CA -0.954 53.867 54.840 -0.030 0.000 0.836 269 L CB 1.425 43.466 42.059 -0.029 0.000 1.238 269 L HN 0.167 nan 8.230 nan 0.000 0.408 270 L N 6.339 127.530 121.223 -0.054 0.000 2.282 270 L HA 0.571 4.751 4.340 -0.266 0.000 0.288 270 L C -0.863 175.954 176.870 -0.088 0.000 1.033 270 L CA 0.077 54.880 54.840 -0.061 0.000 0.807 270 L CB 1.355 43.385 42.059 -0.049 0.000 1.209 270 L HN 0.487 nan 8.230 nan 0.000 0.423 271 I N 6.175 126.665 120.570 -0.133 0.000 2.328 271 I HA 0.325 4.335 4.170 -0.266 0.000 0.287 271 I C -0.607 175.494 176.117 -0.025 0.000 1.012 271 I CA -0.694 60.520 61.300 -0.145 0.000 1.195 271 I CB 1.458 39.259 38.000 -0.331 0.000 1.350 271 I HN 0.267 nan 8.210 nan 0.000 0.464 272 V N 4.974 124.937 119.914 0.082 0.000 2.439 272 V HA 0.140 4.101 4.120 -0.266 0.000 0.282 272 V C 0.184 176.494 176.094 0.360 0.000 1.039 272 V CA -0.554 61.855 62.300 0.183 0.000 0.913 272 V CB 1.663 33.510 31.823 0.040 0.000 0.983 272 V HN 0.619 nan 8.190 nan 0.000 0.460 273 D N 3.883 124.558 120.400 0.457 0.000 2.383 273 D HA 0.020 4.500 4.640 -0.266 0.000 0.245 273 D C 0.937 177.324 176.300 0.144 0.000 1.263 273 D CA 0.097 54.322 54.000 0.375 0.000 0.936 273 D CB 0.323 41.310 40.800 0.312 0.000 1.053 273 D HN 0.546 nan 8.370 nan 0.000 0.507 274 N N 2.648 121.326 118.700 -0.036 0.000 2.550 274 N HA -0.089 4.491 4.740 -0.266 0.000 0.186 274 N C 0.451 176.020 175.510 0.097 0.000 1.110 274 N CA 0.555 53.590 53.050 -0.026 0.000 0.912 274 N CB -0.033 38.376 38.487 -0.130 0.000 0.968 274 N HN 0.278 nan 8.380 nan 0.000 0.448 275 F N -0.548 119.404 119.950 0.003 0.000 2.695 275 F HA 0.374 4.729 4.527 -0.286 0.000 0.303 275 F C 1.218 177.111 175.800 0.156 0.000 1.091 275 F CA 0.019 58.037 58.000 0.029 0.000 1.300 275 F CB 0.328 39.234 39.000 -0.155 0.000 1.071 275 F HN 0.026 nan 8.300 nan 0.000 0.578 276 R N -1.567 119.100 120.500 0.278 0.000 2.526 276 R HA 0.237 4.417 4.340 -0.266 0.000 0.346 276 R C -0.342 176.027 176.300 0.114 0.000 0.926 276 R CA 0.247 56.454 56.100 0.178 0.000 1.147 276 R CB 1.001 31.386 30.300 0.143 0.000 1.629 276 R HN -0.063 nan 8.270 nan 0.000 0.516 277 T N 0.995 115.627 114.554 0.131 0.000 2.971 277 T HA 0.223 4.413 4.350 -0.266 0.000 0.304 277 T C -0.304 174.452 174.700 0.094 0.000 1.038 277 T CA -0.661 61.495 62.100 0.093 0.000 1.007 277 T CB 2.450 71.411 68.868 0.155 0.000 1.055 277 T HN 0.090 nan 8.240 nan 0.000 0.451 278 T N 0.361 114.916 114.554 0.002 0.000 2.928 278 T HA 0.697 4.888 4.350 -0.266 0.000 0.284 278 T C -0.436 174.372 174.700 0.180 0.000 1.008 278 T CA -0.843 61.278 62.100 0.034 0.000 1.057 278 T CB 0.996 69.813 68.868 -0.084 0.000 1.018 278 T HN 0.832 nan 8.240 nan 0.000 0.493 279 H N -0.487 118.673 119.070 0.150 0.000 2.946 279 H HA 0.830 5.264 4.556 -0.204 0.000 0.365 279 H C -1.164 174.323 175.328 0.265 0.000 1.197 279 H CA -1.301 54.889 56.048 0.235 0.000 1.131 279 H CB 1.544 31.339 29.762 0.055 0.000 1.849 279 H HN 1.039 nan 8.280 nan 0.000 0.555 280 A N 1.371 124.281 122.820 0.150 0.000 2.557 280 A HA 0.680 4.840 4.320 -0.266 0.000 0.292 280 A C -1.284 176.308 177.584 0.014 0.000 1.139 280 A CA -0.954 51.066 52.037 -0.030 0.000 0.665 280 A CB 2.214 20.938 19.000 -0.460 0.000 1.285 280 A HN 0.772 nan 8.150 nan 0.000 0.433 281 R N 0.371 120.869 120.500 -0.003 0.000 2.548 281 R HA 0.534 4.714 4.340 -0.266 0.000 0.280 281 R C -0.480 175.823 176.300 0.006 0.000 1.061 281 R CA 0.337 56.446 56.100 0.016 0.000 0.915 281 R CB 1.831 32.191 30.300 0.100 0.000 1.210 281 R HN 1.140 nan 8.270 nan 0.000 0.442 282 T N 1.157 115.700 114.554 -0.018 0.000 2.754 282 T HA 0.441 4.631 4.350 -0.266 0.000 0.286 282 T C -2.377 172.390 174.700 0.112 0.000 0.997 282 T CA -1.449 60.656 62.100 0.008 0.000 0.982 282 T CB 0.989 69.841 68.868 -0.028 0.000 1.027 282 T HN 0.298 nan 8.240 nan 0.000 0.529 283 P HA 0.419 nan 4.420 nan 0.000 0.272 283 P C -0.862 176.586 177.300 0.247 0.000 1.223 283 P CA -0.386 62.786 63.100 0.119 0.000 0.784 283 P CB 0.102 31.825 31.700 0.038 0.000 0.923 284 F N -2.075 117.877 119.950 0.003 0.000 2.668 284 F HA 0.661 5.024 4.527 -0.273 0.000 0.309 284 F C -1.210 174.573 175.800 -0.028 0.000 1.117 284 F CA -0.991 57.010 58.000 0.001 0.000 0.951 284 F CB 0.968 39.977 39.000 0.015 0.000 1.323 284 F HN -0.006 nan 8.300 nan 0.000 0.451 285 S N 2.868 118.573 115.700 0.008 0.000 2.498 285 S HA 0.557 4.868 4.470 -0.266 0.000 0.324 285 S C -2.678 171.802 174.600 -0.201 0.000 1.071 285 S CA -1.105 56.993 58.200 -0.168 0.000 1.113 285 S CB 1.026 64.172 63.200 -0.089 0.000 0.976 285 S HN 0.405 nan 8.310 nan 0.000 0.462 286 P HA 0.329 nan 4.420 nan 0.000 0.272 286 P C 0.394 177.186 177.300 -0.846 0.000 1.223 286 P CA -0.472 62.205 63.100 -0.705 0.000 0.784 286 P CB 0.710 31.507 31.700 -1.504 0.000 0.923 287 R N 0.493 120.621 120.500 -0.620 0.000 2.282 287 R HA 0.111 4.291 4.340 -0.266 0.000 0.195 287 R C -0.029 176.142 176.300 -0.215 0.000 0.909 287 R CA 0.050 55.878 56.100 -0.453 0.000 1.039 287 R CB -0.009 29.994 30.300 -0.495 0.000 1.015 287 R HN 0.611 nan 8.270 nan 0.000 0.513 288 W N 2.140 123.478 121.300 0.063 0.000 5.361 288 W HA -0.192 4.307 4.660 -0.269 0.000 0.385 288 W C 0.043 176.583 176.519 0.035 0.000 1.458 288 W CA 0.368 57.739 57.345 0.044 0.000 0.922 288 W CB -1.620 27.850 29.460 0.016 0.000 2.606 288 W HN 0.323 nan 8.180 nan 0.000 1.450 289 D N -0.777 119.742 120.400 0.198 0.000 2.431 289 D HA 0.313 4.793 4.640 -0.266 0.000 0.213 289 D C 1.699 178.076 176.300 0.128 0.000 1.130 289 D CA 0.455 54.541 54.000 0.144 0.000 0.834 289 D CB 0.092 40.957 40.800 0.109 0.000 0.985 289 D HN 0.414 nan 8.370 nan 0.000 0.504 290 G N 1.057 109.931 108.800 0.123 0.000 2.195 290 G HA2 -0.308 3.492 3.960 -0.266 0.000 0.246 290 G HA3 -0.308 3.492 3.960 -0.266 0.000 0.246 290 G C 0.757 175.695 174.900 0.064 0.000 0.984 290 G CA 0.268 45.407 45.100 0.064 0.000 0.633 290 G HN 0.431 nan 8.290 nan 0.000 0.525 291 K N 0.740 121.208 120.400 0.113 0.000 2.676 291 K HA 0.208 4.368 4.320 -0.266 0.000 0.205 291 K C -0.217 176.377 176.600 -0.010 0.000 1.084 291 K CA -0.524 55.805 56.287 0.070 0.000 1.057 291 K CB 0.669 33.212 32.500 0.071 0.000 0.791 291 K HN 0.301 nan 8.250 nan 0.000 0.484 292 D N 1.810 122.267 120.400 0.095 0.000 2.354 292 D HA -0.015 4.465 4.640 -0.266 0.000 0.238 292 D C 0.335 176.679 176.300 0.073 0.000 1.250 292 D CA 0.197 54.265 54.000 0.114 0.000 0.911 292 D CB 0.674 41.584 40.800 0.183 0.000 1.163 292 D HN 0.059 nan 8.370 nan 0.000 0.456 293 R N 0.272 120.812 120.500 0.068 0.000 2.566 293 R HA -0.075 4.105 4.340 -0.266 0.000 0.273 293 R C -0.956 175.470 176.300 0.210 0.000 0.981 293 R CA 0.364 56.480 56.100 0.026 0.000 1.091 293 R CB 0.335 30.509 30.300 -0.210 0.000 0.924 293 R HN 0.385 nan 8.270 nan 0.000 0.411 294 W N 7.423 128.694 121.300 -0.048 0.000 2.835 294 W HA 0.329 4.826 4.660 -0.271 0.000 0.326 294 W C -2.058 174.363 176.519 -0.163 0.000 1.024 294 W CA -0.937 56.377 57.345 -0.051 0.000 1.267 294 W CB 0.419 29.852 29.460 -0.046 0.000 1.267 294 W HN 0.450 nan 8.180 nan 0.000 0.412 295 L N 4.697 126.002 121.223 0.136 0.000 2.313 295 L HA 0.553 4.733 4.340 -0.266 0.000 0.268 295 L C -0.479 176.241 176.870 -0.249 0.000 1.010 295 L CA -1.336 53.439 54.840 -0.109 0.000 0.814 295 L CB 1.944 44.003 42.059 0.000 0.000 1.304 295 L HN 0.262 nan 8.230 nan 0.000 0.441 296 H N 0.255 119.364 119.070 0.065 0.000 2.489 296 H HA 0.541 4.937 4.556 -0.267 0.000 0.343 296 H C -0.938 174.409 175.328 0.032 0.000 1.086 296 H CA -0.638 55.477 56.048 0.111 0.000 1.198 296 H CB 1.877 31.688 29.762 0.082 0.000 1.490 296 H HN 0.336 nan 8.280 nan 0.000 0.504 297 R N 2.845 123.397 120.500 0.087 0.000 2.599 297 R HA 0.638 4.818 4.340 -0.266 0.000 0.295 297 R C -1.365 174.705 176.300 -0.383 0.000 0.963 297 R CA -0.918 55.100 56.100 -0.136 0.000 0.883 297 R CB 1.174 31.396 30.300 -0.129 0.000 1.171 297 R HN 0.515 nan 8.270 nan 0.000 0.450 298 V N 0.695 120.329 119.914 -0.466 0.000 3.078 298 V HA 0.628 4.589 4.120 -0.266 0.000 0.311 298 V C -1.633 174.152 176.094 -0.515 0.000 1.138 298 V CA -1.021 60.940 62.300 -0.565 0.000 1.007 298 V CB 1.820 33.373 31.823 -0.449 0.000 1.045 298 V HN 0.657 nan 8.190 nan 0.000 0.432 299 Y N 2.270 122.501 120.300 -0.116 0.000 2.377 299 Y HA 0.784 5.165 4.550 -0.281 0.000 0.339 299 Y C -0.043 175.815 175.900 -0.070 0.000 1.011 299 Y CA -1.496 56.589 58.100 -0.025 0.000 1.093 299 Y CB 1.905 40.451 38.460 0.143 0.000 1.201 299 Y HN 0.475 nan 8.280 nan 0.000 0.455 300 I N 3.976 124.603 120.570 0.095 0.000 2.389 300 I HA 0.422 4.433 4.170 -0.266 0.000 0.288 300 I C -0.124 175.997 176.117 0.006 0.000 0.999 300 I CA -1.055 60.252 61.300 0.013 0.000 1.129 300 I CB 1.554 39.590 38.000 0.060 0.000 1.288 300 I HN 0.576 nan 8.210 nan 0.000 0.444 301 R N 3.400 123.904 120.500 0.008 0.000 2.486 301 R HA 0.688 4.868 4.340 -0.266 0.000 0.286 301 R C 0.265 176.567 176.300 0.004 0.000 0.999 301 R CA -0.403 55.688 56.100 -0.015 0.000 0.993 301 R CB 2.119 32.426 30.300 0.013 0.000 1.084 301 R HN 0.789 nan 8.270 nan 0.000 0.487 302 T N -3.019 111.527 114.554 -0.013 0.000 2.724 302 T HA 0.218 4.408 4.350 -0.266 0.000 0.274 302 T C 0.302 175.024 174.700 0.036 0.000 0.984 302 T CA -0.865 61.253 62.100 0.030 0.000 1.024 302 T CB 1.118 70.010 68.868 0.039 0.000 1.320 302 T HN 0.306 nan 8.240 nan 0.000 0.555 303 D N -0.245 120.183 120.400 0.046 0.000 2.363 303 D HA 0.082 4.562 4.640 -0.266 0.000 0.220 303 D C 0.872 177.198 176.300 0.042 0.000 0.994 303 D CA 0.269 54.293 54.000 0.040 0.000 0.890 303 D CB -0.049 40.775 40.800 0.039 0.000 0.906 303 D HN 0.380 nan 8.370 nan 0.000 0.530 304 R N 1.317 121.854 120.500 0.060 0.000 2.643 304 R HA -0.024 4.156 4.340 -0.266 0.000 0.270 304 R C 0.390 176.693 176.300 0.006 0.000 1.061 304 R CA -0.201 55.935 56.100 0.061 0.000 1.107 304 R CB 0.241 30.610 30.300 0.115 0.000 0.999 304 R HN -0.085 nan 8.270 nan 0.000 0.460 305 N N 2.029 120.692 118.700 -0.061 0.000 2.693 305 N HA -0.238 4.343 4.740 -0.266 0.000 0.250 305 N C 0.448 175.880 175.510 -0.130 0.000 1.033 305 N CA 1.611 54.573 53.050 -0.146 0.000 0.747 305 N CB -1.188 37.058 38.487 -0.402 0.000 0.964 305 N HN 0.973 nan 8.380 nan 0.000 0.540 306 G N -1.247 107.515 108.800 -0.064 0.000 2.131 306 G HA2 -0.342 3.458 3.960 -0.266 0.000 0.223 306 G HA3 -0.342 3.458 3.960 -0.266 0.000 0.223 306 G C 0.681 175.560 174.900 -0.035 0.000 0.990 306 G CA 0.543 45.609 45.100 -0.058 0.000 0.671 306 G HN 0.531 nan 8.290 nan 0.000 0.521 307 Q N -0.889 118.908 119.800 -0.004 0.000 2.269 307 Q HA 0.356 4.536 4.340 -0.266 0.000 0.201 307 Q C 1.085 177.092 176.000 0.012 0.000 0.946 307 Q CA 0.720 56.537 55.803 0.023 0.000 0.877 307 Q CB 0.373 29.149 28.738 0.064 0.000 0.963 307 Q HN 0.629 nan 8.270 nan 0.000 0.472 308 L N -0.104 121.123 121.223 0.007 0.000 2.365 308 L HA 0.335 4.515 4.340 -0.266 0.000 0.273 308 L C 0.322 177.192 176.870 0.001 0.000 1.000 308 L CA -0.449 54.394 54.840 0.006 0.000 0.819 308 L CB 2.050 44.115 42.059 0.011 0.000 1.284 308 L HN -0.036 nan 8.230 nan 0.000 0.418 309 S N -0.469 115.231 115.700 0.000 0.000 2.632 309 S HA 0.567 4.877 4.470 -0.266 0.000 0.237 309 S C 0.447 175.046 174.600 -0.001 0.000 1.037 309 S CA 0.044 58.243 58.200 -0.003 0.000 1.009 309 S CB 1.024 64.221 63.200 -0.005 0.000 0.974 309 S HN 1.085 nan 8.310 nan 0.000 0.544 310 G N -0.579 108.221 108.800 0.000 0.000 2.653 310 G HA2 0.485 4.285 3.960 -0.266 0.000 0.656 310 G HA3 0.485 4.285 3.960 -0.266 0.000 0.656 310 G C 0.474 175.372 174.900 -0.002 0.000 1.419 310 G CA -0.204 44.895 45.100 -0.001 0.000 0.862 310 G HN 1.486 nan 8.290 nan 0.000 0.639 311 G N 0.149 108.946 108.800 -0.005 0.000 2.179 311 G HA2 -0.134 3.667 3.960 -0.266 0.000 0.260 311 G HA3 -0.134 3.667 3.960 -0.266 0.000 0.260 311 G C 0.329 175.225 174.900 -0.007 0.000 0.977 311 G CA 1.248 46.342 45.100 -0.010 0.000 0.641 311 G HN 1.267 nan 8.290 nan 0.000 0.533 312 E N 0.183 120.385 120.200 0.004 0.000 2.398 312 E HA 0.628 4.818 4.350 -0.266 0.000 0.263 312 E C 0.870 177.486 176.600 0.028 0.000 1.046 312 E CA 0.307 56.719 56.400 0.020 0.000 0.908 312 E CB 0.460 30.173 29.700 0.022 0.000 0.963 312 E HN 0.542 nan 8.360 nan 0.000 0.431 313 R N 0.720 121.264 120.500 0.073 0.000 2.807 313 R HA 0.648 4.828 4.340 -0.266 0.000 0.276 313 R C -1.031 175.385 176.300 0.192 0.000 0.979 313 R CA -1.145 55.024 56.100 0.115 0.000 0.928 313 R CB 1.864 32.234 30.300 0.118 0.000 1.191 313 R HN 0.560 nan 8.270 nan 0.000 0.471 314 A N 0.925 123.850 122.820 0.175 0.000 2.491 314 A HA 0.458 4.619 4.320 -0.266 0.000 0.261 314 A C 1.110 178.802 177.584 0.180 0.000 1.101 314 A CA 1.025 53.175 52.037 0.188 0.000 0.772 314 A CB -0.438 18.677 19.000 0.191 0.000 1.043 314 A HN 0.949 nan 8.150 nan 0.000 0.501 315 G N 2.344 111.202 108.800 0.097 0.000 2.255 315 G HA2 -0.152 3.648 3.960 -0.266 0.000 0.196 315 G HA3 -0.152 3.648 3.960 -0.266 0.000 0.196 315 G C -0.069 174.768 174.900 -0.105 0.000 0.998 315 G CA 0.066 45.082 45.100 -0.141 0.000 0.656 315 G HN 0.728 nan 8.290 nan 0.000 0.490 316 D N 0.305 120.786 120.400 0.135 0.000 2.400 316 D HA 0.460 4.940 4.640 -0.266 0.000 0.238 316 D C 0.371 176.693 176.300 0.037 0.000 1.157 316 D CA 0.371 54.464 54.000 0.155 0.000 0.889 316 D CB 1.742 42.625 40.800 0.139 0.000 1.199 316 D HN 0.208 nan 8.370 nan 0.000 0.436 317 V N 1.990 121.929 119.914 0.042 0.000 2.444 317 V HA 0.332 4.293 4.120 -0.266 0.000 0.294 317 V C 0.102 176.193 176.094 -0.005 0.000 1.022 317 V CA -0.822 61.480 62.300 0.003 0.000 0.850 317 V CB 1.654 33.514 31.823 0.062 0.000 0.992 317 V HN 0.400 nan 8.190 nan 0.000 0.426 318 V N 2.501 122.359 119.914 -0.094 0.000 2.732 318 V HA 1.027 4.987 4.120 -0.266 0.000 0.310 318 V C 0.293 176.471 176.094 0.139 0.000 1.053 318 V CA -0.573 61.717 62.300 -0.016 0.000 0.957 318 V CB 1.644 33.409 31.823 -0.097 0.000 1.018 318 V HN 0.988 nan 8.190 nan 0.000 0.452 319 A N 3.113 126.045 122.820 0.188 0.000 2.252 319 A HA 0.751 4.911 4.320 -0.266 0.000 0.305 319 A C -0.533 177.273 177.584 0.370 0.000 1.097 319 A CA -0.665 51.540 52.037 0.280 0.000 0.849 319 A CB 0.737 19.849 19.000 0.186 0.000 1.142 319 A HN 1.152 nan 8.150 nan 0.000 0.499 320 F N 0.808 120.878 119.950 0.200 0.000 2.456 320 F HA 0.468 4.831 4.527 -0.273 0.000 0.358 320 F C 0.086 175.809 175.800 -0.129 0.000 1.095 320 F CA 0.809 58.773 58.000 -0.061 0.000 1.216 320 F CB 0.849 39.867 39.000 0.031 0.000 1.125 320 F HN 0.408 nan 8.300 nan 0.000 0.549 321 T N 7.722 121.590 114.554 -1.143 0.000 3.011 321 T HA 0.292 4.482 4.350 -0.266 0.000 0.303 321 T C -2.777 171.177 174.700 -1.244 0.000 0.997 321 T CA -1.051 60.507 62.100 -0.903 0.000 1.007 321 T CB 1.819 70.465 68.868 -0.372 0.000 1.017 321 T HN 0.352 nan 8.240 nan 0.000 0.443 322 P HA 0.297 nan 4.420 nan 0.000 0.277 322 P C -0.362 176.767 177.300 -0.285 0.000 1.240 322 P CA -0.651 62.098 63.100 -0.585 0.000 0.798 322 P CB 1.072 32.636 31.700 -0.226 0.000 0.979 323 R N 0.766 121.177 120.500 -0.148 0.000 2.643 323 R HA 0.523 4.703 4.340 -0.266 0.000 0.270 323 R C 0.865 177.109 176.300 -0.094 0.000 1.061 323 R CA 0.898 56.925 56.100 -0.120 0.000 1.107 323 R CB -0.048 30.190 30.300 -0.103 0.000 0.999 323 R HN 0.914 nan 8.270 nan 0.000 0.460 324 G N 0.000 108.742 108.800 -0.096 0.000 5.446 324 G HA2 0.000 3.800 3.960 -0.266 0.000 0.244 324 G HA3 0.000 3.800 3.960 -0.266 0.000 0.244 324 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925