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 1cem_1_A DATA FIRST_RESID 33 DATA SEQUENCE AGVPFNTKYP YGPTSIADNQ SEVTAMLKAE WEDWKSKRIT SNGAGGYKRV DATA SEQUENCE QRDASTNYDT VSEGMGYGLL LAVCFNEQAL FDDLYRYVKS HFNGNGLMHW DATA SEQUENCE HIDANNNVTS HDGGDGAATD ADEDIALALI FADKQWGSSG AINYGQEART DATA SEQUENCE LINNLYNHCV EHGSYVLKPG DRWGGSSVTN PSYFAPAWYK VYAQYTGDTR DATA SEQUENCE WNQVADKCYQ IVEEVKKYNN GTGLVPDWCT ASGTPASGQS YDYKYDATRY DATA SEQUENCE GWRTAVDYSW FGDQRAKANC DMLTKFFARD GAKGIVDGYT IQGSKISNNH DATA SEQUENCE NASFIGPVAA ASMTGYDLNF AKELYRETVA VKDSEYYGYY GNSLRLLTLL DATA SEQUENCE YITGNFPNPL SDL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.381 177.584 -0.338 0.000 1.274 33 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 33 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 34 G N -0.583 107.800 108.800 -0.695 0.000 2.693 34 G HA2 0.228 4.184 3.960 -0.005 0.000 0.226 34 G HA3 0.228 4.184 3.960 -0.005 0.000 0.226 34 G C 0.069 174.224 174.900 -1.241 0.000 1.354 34 G CA -0.321 44.068 45.100 -1.186 0.000 0.873 34 G HN 2.041 nan 8.290 nan 0.000 0.562 35 V N 3.431 122.757 119.914 -0.979 0.000 2.584 35 V HA 0.299 4.416 4.120 -0.005 0.000 0.303 35 V C -0.821 175.074 176.094 -0.331 0.000 1.035 35 V CA 0.504 62.444 62.300 -0.600 0.000 1.172 35 V CB 0.610 32.066 31.823 -0.611 0.000 0.896 35 V HN 0.750 nan 8.190 nan 0.000 0.486 36 P HA 0.288 nan 4.420 nan 0.000 0.292 36 P C 0.279 177.438 177.300 -0.234 0.000 1.287 36 P CA -0.433 62.556 63.100 -0.185 0.000 0.800 36 P CB 0.983 32.634 31.700 -0.082 0.000 0.945 37 F N 1.428 121.302 119.950 -0.127 0.000 2.293 37 F HA -0.109 4.415 4.527 -0.005 0.000 0.300 37 F C 1.364 177.093 175.800 -0.118 0.000 1.086 37 F CA 0.967 58.892 58.000 -0.125 0.000 1.375 37 F CB -0.524 38.400 39.000 -0.127 0.000 1.045 37 F HN 0.319 nan 8.300 nan 0.000 0.516 38 N N 0.058 118.786 118.700 0.048 0.000 2.714 38 N HA -0.171 4.566 4.740 -0.005 0.000 0.250 38 N C 0.085 175.571 175.510 -0.040 0.000 1.117 38 N CA 1.228 54.266 53.050 -0.020 0.000 0.719 38 N CB -2.097 36.370 38.487 -0.033 0.000 1.081 38 N HN 0.427 nan 8.380 nan 0.000 0.557 39 T N -2.483 112.042 114.554 -0.049 0.000 2.923 39 T HA 0.626 4.973 4.350 -0.005 0.000 0.281 39 T C 0.118 174.694 174.700 -0.207 0.000 0.995 39 T CA -0.702 61.330 62.100 -0.114 0.000 0.985 39 T CB 2.514 71.307 68.868 -0.125 0.000 1.114 39 T HN -0.033 nan 8.240 nan 0.000 0.548 40 K N 0.962 121.239 120.400 -0.204 0.000 2.397 40 K HA 0.323 4.640 4.320 -0.005 0.000 0.253 40 K C -1.265 175.240 176.600 -0.159 0.000 0.932 40 K CA -0.691 55.459 56.287 -0.228 0.000 0.795 40 K CB 1.661 34.075 32.500 -0.144 0.000 1.159 40 K HN 0.580 nan 8.250 nan 0.000 0.424 41 Y N 2.715 122.984 120.300 -0.051 0.000 2.511 41 Y HA 0.025 4.572 4.550 -0.005 0.000 0.332 41 Y C -0.854 174.979 175.900 -0.112 0.000 1.177 41 Y CA -1.717 56.365 58.100 -0.030 0.000 1.422 41 Y CB -0.100 38.407 38.460 0.077 0.000 1.271 41 Y HN 0.452 nan 8.280 nan 0.000 0.550 42 P HA -0.108 nan 4.420 nan 0.000 0.226 42 P C -0.847 176.064 177.300 -0.648 0.000 1.153 42 P CA 1.399 64.296 63.100 -0.338 0.000 0.777 42 P CB 0.302 31.763 31.700 -0.399 0.000 0.794 43 Y N -0.903 119.350 120.300 -0.077 0.000 2.512 43 Y HA 0.521 5.068 4.550 -0.005 0.000 0.348 43 Y C 1.228 177.077 175.900 -0.086 0.000 0.990 43 Y CA -0.207 57.778 58.100 -0.192 0.000 1.033 43 Y CB 1.665 39.780 38.460 -0.576 0.000 1.259 43 Y HN 0.086 nan 8.280 nan 0.000 0.461 44 G N 2.264 111.193 108.800 0.215 0.000 2.750 44 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.228 44 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.228 44 G C -2.809 172.219 174.900 0.214 0.000 1.367 44 G CA -1.020 44.283 45.100 0.338 0.000 0.871 44 G HN 0.565 nan 8.290 nan 0.000 0.560 45 P HA 0.342 nan 4.420 nan 0.000 0.274 45 P C 0.572 177.964 177.300 0.153 0.000 1.231 45 P CA 0.219 63.389 63.100 0.117 0.000 0.790 45 P CB 1.186 32.931 31.700 0.076 0.000 0.951 46 T N -0.507 114.067 114.554 0.032 0.000 3.009 46 T HA 0.044 4.391 4.350 -0.005 0.000 0.258 46 T C 0.855 175.482 174.700 -0.122 0.000 1.063 46 T CA 0.985 63.021 62.100 -0.106 0.000 1.139 46 T CB -0.010 68.704 68.868 -0.257 0.000 0.890 46 T HN 0.540 nan 8.240 nan 0.000 0.471 47 S N 0.024 115.668 115.700 -0.092 0.000 2.536 47 S HA 0.514 4.981 4.470 -0.005 0.000 0.271 47 S C -0.129 174.391 174.600 -0.134 0.000 1.134 47 S CA -0.890 57.235 58.200 -0.124 0.000 0.897 47 S CB 1.031 64.138 63.200 -0.156 0.000 1.094 47 S HN 0.359 nan 8.310 nan 0.000 0.473 48 I N 1.474 121.937 120.570 -0.179 0.000 3.974 48 I HA 0.613 4.780 4.170 -0.005 0.000 0.334 48 I C 0.629 176.490 176.117 -0.427 0.000 1.437 48 I CA -0.692 60.497 61.300 -0.186 0.000 1.113 48 I CB 0.055 38.005 38.000 -0.083 0.000 1.063 48 I HN 0.499 nan 8.210 nan 0.000 0.400 49 A N 2.357 124.775 122.820 -0.670 0.000 2.425 49 A HA 0.189 4.506 4.320 -0.005 0.000 0.249 49 A C 0.911 178.148 177.584 -0.578 0.000 1.084 49 A CA 0.150 51.434 52.037 -1.256 0.000 0.781 49 A CB 0.169 18.659 19.000 -0.849 0.000 1.019 49 A HN 0.549 nan 8.150 nan 0.000 0.490 50 D N 0.854 121.003 120.400 -0.418 0.000 2.234 50 D HA -0.067 4.570 4.640 -0.005 0.000 0.205 50 D C 0.304 176.556 176.300 -0.080 0.000 0.962 50 D CA 1.014 54.939 54.000 -0.125 0.000 0.855 50 D CB -0.002 40.807 40.800 0.014 0.000 0.951 50 D HN 0.361 nan 8.370 nan 0.000 0.500 51 N N 0.173 118.831 118.700 -0.070 0.000 2.746 51 N HA 0.080 4.817 4.740 -0.005 0.000 0.250 51 N C 0.294 175.780 175.510 -0.039 0.000 1.146 51 N CA -0.259 52.774 53.050 -0.028 0.000 0.828 51 N CB 1.317 39.817 38.487 0.022 0.000 1.158 51 N HN -0.214 nan 8.380 nan 0.000 0.519 52 Q N 0.899 120.660 119.800 -0.064 0.000 2.181 52 Q HA -0.113 4.224 4.340 -0.005 0.000 0.205 52 Q C 1.508 177.493 176.000 -0.025 0.000 0.980 52 Q CA 1.945 57.712 55.803 -0.060 0.000 0.862 52 Q CB 0.010 28.705 28.738 -0.071 0.000 0.905 52 Q HN 0.688 nan 8.270 nan 0.000 0.429 53 S N -0.804 114.888 115.700 -0.013 0.000 2.402 53 S HA -0.124 4.343 4.470 -0.005 0.000 0.229 53 S C 1.532 176.141 174.600 0.016 0.000 1.021 53 S CA 1.202 59.402 58.200 -0.001 0.000 0.974 53 S CB -0.211 62.989 63.200 -0.000 0.000 0.800 53 S HN 0.468 nan 8.310 nan 0.000 0.484 54 E N 0.530 120.746 120.200 0.027 0.000 2.447 54 E HA 0.144 4.491 4.350 -0.005 0.000 0.195 54 E C 1.765 178.405 176.600 0.066 0.000 1.028 54 E CA 0.155 56.583 56.400 0.046 0.000 0.876 54 E CB 0.010 29.742 29.700 0.054 0.000 0.885 54 E HN 0.326 nan 8.360 nan 0.000 0.500 55 V N 1.252 121.205 119.914 0.064 0.000 2.255 55 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 55 V C 2.240 178.390 176.094 0.093 0.000 1.051 55 V CA 2.334 64.688 62.300 0.090 0.000 1.018 55 V CB -0.687 31.169 31.823 0.054 0.000 0.641 55 V HN 0.358 nan 8.190 nan 0.000 0.445 56 T N 0.336 114.930 114.554 0.067 0.000 2.684 56 T HA -0.223 4.124 4.350 -0.005 0.000 0.267 56 T C 2.019 176.784 174.700 0.108 0.000 1.036 56 T CA 1.756 63.902 62.100 0.077 0.000 1.148 56 T CB -0.502 68.391 68.868 0.042 0.000 0.863 56 T HN 0.595 nan 8.240 nan 0.000 0.436 57 A N 1.721 124.593 122.820 0.086 0.000 1.933 57 A HA -0.034 4.283 4.320 -0.005 0.000 0.218 57 A C 2.299 179.943 177.584 0.100 0.000 1.175 57 A CA 1.555 53.644 52.037 0.086 0.000 0.628 57 A CB -0.652 18.386 19.000 0.064 0.000 0.814 57 A HN 0.402 nan 8.150 nan 0.000 0.444 58 M N -0.177 119.485 119.600 0.102 0.000 2.099 58 M HA -0.074 4.403 4.480 -0.005 0.000 0.262 58 M C 2.005 178.386 176.300 0.135 0.000 1.067 58 M CA 1.679 57.041 55.300 0.104 0.000 1.124 58 M CB -0.775 31.886 32.600 0.103 0.000 1.353 58 M HN 0.435 nan 8.290 nan 0.000 0.410 59 L N 0.116 121.449 121.223 0.183 0.000 2.046 59 L HA -0.265 4.071 4.340 -0.005 0.000 0.208 59 L C 2.477 179.533 176.870 0.310 0.000 1.077 59 L CA 1.439 56.451 54.840 0.286 0.000 0.747 59 L CB -0.677 41.587 42.059 0.341 0.000 0.896 59 L HN 0.309 nan 8.230 nan 0.000 0.432 60 K N -0.041 120.531 120.400 0.287 0.000 2.057 60 K HA -0.147 4.170 4.320 -0.005 0.000 0.207 60 K C 2.226 178.895 176.600 0.115 0.000 1.049 60 K CA 1.368 57.788 56.287 0.222 0.000 0.931 60 K CB -0.256 32.372 32.500 0.214 0.000 0.714 60 K HN 0.291 nan 8.250 nan 0.000 0.440 61 A N 1.614 124.493 122.820 0.098 0.000 1.898 61 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 61 A C 1.918 179.530 177.584 0.046 0.000 1.181 61 A CA 1.339 53.410 52.037 0.056 0.000 0.620 61 A CB -0.217 18.815 19.000 0.054 0.000 0.819 61 A HN 0.139 nan 8.150 nan 0.000 0.442 62 E N -0.804 119.442 120.200 0.077 0.000 2.150 62 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 62 E C 1.805 178.471 176.600 0.110 0.000 0.985 62 E CA 0.801 57.254 56.400 0.089 0.000 0.814 62 E CB -0.454 29.307 29.700 0.102 0.000 0.752 62 E HN 0.918 nan 8.360 nan 0.000 0.466 63 W N 1.785 122.951 121.300 -0.223 0.000 2.381 63 W HA -0.153 4.504 4.660 -0.004 0.000 0.301 63 W C 1.344 177.776 176.519 -0.146 0.000 1.205 63 W CA 0.878 57.977 57.345 -0.411 0.000 1.285 63 W CB 0.227 28.895 29.460 -1.319 0.000 1.133 63 W HN -0.035 nan 8.180 nan 0.000 0.521 64 E N 0.874 120.897 120.200 -0.295 0.000 2.077 64 E HA -0.253 4.094 4.350 -0.005 0.000 0.193 64 E C 1.486 177.942 176.600 -0.240 0.000 0.989 64 E CA 1.965 58.160 56.400 -0.341 0.000 0.800 64 E CB -0.787 28.825 29.700 -0.147 0.000 0.746 64 E HN 0.408 nan 8.360 nan 0.000 0.452 65 D N -0.482 119.855 120.400 -0.105 0.000 2.097 65 D HA -0.168 4.469 4.640 -0.005 0.000 0.195 65 D C 1.798 178.069 176.300 -0.049 0.000 0.989 65 D CA 1.183 55.150 54.000 -0.054 0.000 0.827 65 D CB -0.238 40.567 40.800 0.009 0.000 0.966 65 D HN 0.191 nan 8.370 nan 0.000 0.456 66 W N 1.384 122.577 121.300 -0.178 0.000 2.335 66 W HA -0.111 4.547 4.660 -0.004 0.000 0.311 66 W C 2.288 178.657 176.519 -0.250 0.000 1.213 66 W CA 1.511 58.774 57.345 -0.136 0.000 1.274 66 W CB -0.093 29.354 29.460 -0.021 0.000 1.148 66 W HN -0.144 nan 8.180 nan 0.000 0.498 67 K N 0.005 120.262 120.400 -0.240 0.000 2.009 67 K HA -0.236 4.081 4.320 -0.005 0.000 0.210 67 K C 2.319 178.724 176.600 -0.325 0.000 1.049 67 K CA 2.284 58.318 56.287 -0.423 0.000 0.929 67 K CB -0.624 31.425 32.500 -0.752 0.000 0.714 67 K HN 0.284 nan 8.250 nan 0.000 0.440 68 S N 0.755 116.292 115.700 -0.272 0.000 2.399 68 S HA -0.137 4.330 4.470 -0.005 0.000 0.231 68 S C 1.728 176.204 174.600 -0.206 0.000 1.022 68 S CA 1.152 59.230 58.200 -0.203 0.000 0.983 68 S CB -0.099 63.009 63.200 -0.153 0.000 0.803 68 S HN 0.258 nan 8.310 nan 0.000 0.480 69 K N 0.422 120.675 120.400 -0.244 0.000 2.137 69 K HA 0.218 4.535 4.320 -0.005 0.000 0.202 69 K C 2.475 178.895 176.600 -0.299 0.000 1.052 69 K CA 0.539 56.688 56.287 -0.231 0.000 0.961 69 K CB 0.017 32.400 32.500 -0.196 0.000 0.741 69 K HN 0.214 nan 8.250 nan 0.000 0.452 70 R N 0.228 120.423 120.500 -0.509 0.000 2.189 70 R HA 0.163 4.500 4.340 -0.005 0.000 0.203 70 R C 0.519 176.587 176.300 -0.388 0.000 1.012 70 R CA 0.322 56.072 56.100 -0.582 0.000 1.015 70 R CB 0.311 29.810 30.300 -1.336 0.000 0.938 70 R HN 0.088 nan 8.270 nan 0.000 0.472 71 I N 1.475 121.857 120.570 -0.313 0.000 2.365 71 I HA 0.209 4.376 4.170 -0.005 0.000 0.291 71 I C 0.374 176.405 176.117 -0.143 0.000 1.004 71 I CA 0.090 61.293 61.300 -0.161 0.000 1.311 71 I CB 1.405 39.357 38.000 -0.079 0.000 1.401 71 I HN -0.138 nan 8.210 nan 0.000 0.491 72 T N 2.836 117.316 114.554 -0.124 0.000 2.894 72 T HA 0.314 4.661 4.350 -0.005 0.000 0.309 72 T C 0.621 175.268 174.700 -0.088 0.000 1.208 72 T CA -0.272 61.759 62.100 -0.116 0.000 1.016 72 T CB 1.381 70.162 68.868 -0.145 0.000 1.192 72 T HN 0.678 nan 8.240 nan 0.000 0.491 73 S N 2.372 118.032 115.700 -0.067 0.000 2.517 73 S HA 0.206 4.673 4.470 -0.005 0.000 0.214 73 S C 0.563 175.135 174.600 -0.047 0.000 0.991 73 S CA -0.342 57.834 58.200 -0.041 0.000 0.906 73 S CB -0.182 63.002 63.200 -0.026 0.000 0.789 73 S HN 0.645 nan 8.310 nan 0.000 0.513 74 N N 2.567 121.226 118.700 -0.068 0.000 2.468 74 N HA 0.322 5.059 4.740 -0.005 0.000 0.265 74 N C 1.019 176.504 175.510 -0.041 0.000 1.199 74 N CA 1.234 54.247 53.050 -0.063 0.000 0.928 74 N CB 0.664 39.096 38.487 -0.092 0.000 1.059 74 N HN 0.581 nan 8.380 nan 0.000 0.467 75 G N 1.245 110.040 108.800 -0.010 0.000 2.179 75 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.257 75 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.257 75 G C 0.644 175.616 174.900 0.120 0.000 1.010 75 G CA 0.430 45.553 45.100 0.038 0.000 0.736 75 G HN 0.775 nan 8.290 nan 0.000 0.513 76 A N -0.322 122.558 122.820 0.100 0.000 2.430 76 A HA 0.639 4.956 4.320 -0.005 0.000 0.243 76 A C 2.265 179.994 177.584 0.241 0.000 1.254 76 A CA 1.354 53.532 52.037 0.235 0.000 0.914 76 A CB -0.234 18.815 19.000 0.082 0.000 0.998 76 A HN 2.331 nan 8.150 nan 0.000 0.515 77 G N -1.353 107.483 108.800 0.061 0.000 2.225 77 G HA2 0.102 4.059 3.960 -0.005 0.000 0.267 77 G HA3 0.102 4.059 3.960 -0.005 0.000 0.267 77 G C 1.439 176.086 174.900 -0.422 0.000 1.024 77 G CA 1.046 46.087 45.100 -0.099 0.000 0.784 77 G HN 2.109 nan 8.290 nan 0.000 0.507 78 G N -3.211 105.357 108.800 -0.387 0.000 2.201 78 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.212 78 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.212 78 G C 0.397 174.973 174.900 -0.540 0.000 0.994 78 G CA 0.655 45.442 45.100 -0.523 0.000 0.644 78 G HN 1.205 nan 8.290 nan 0.000 0.508 79 Y N -0.096 120.258 120.300 0.090 0.000 3.203 79 Y HA 0.830 5.377 4.550 -0.004 0.000 0.326 79 Y C 0.930 176.873 175.900 0.072 0.000 1.438 79 Y CA -1.041 57.118 58.100 0.099 0.000 0.937 79 Y CB 0.397 38.945 38.460 0.147 0.000 1.296 79 Y HN 0.036 nan 8.280 nan 0.000 0.766 80 K N 0.217 120.778 120.400 0.268 0.000 2.443 80 K HA 0.635 4.952 4.320 -0.005 0.000 0.251 80 K C -1.201 175.354 176.600 -0.074 0.000 0.972 80 K CA -1.101 55.232 56.287 0.077 0.000 0.833 80 K CB 3.161 35.711 32.500 0.083 0.000 1.317 80 K HN 0.606 nan 8.250 nan 0.000 0.441 81 R N -0.786 119.570 120.500 -0.240 0.000 2.799 81 R HA 0.547 4.884 4.340 -0.005 0.000 0.270 81 R C -1.376 174.789 176.300 -0.226 0.000 1.010 81 R CA -0.925 54.886 56.100 -0.482 0.000 0.916 81 R CB 1.037 30.729 30.300 -1.014 0.000 1.228 81 R HN 0.198 nan 8.270 nan 0.000 0.469 82 V N 2.767 122.588 119.914 -0.155 0.000 2.383 82 V HA 0.170 4.287 4.120 -0.005 0.000 0.275 82 V C 0.038 176.063 176.094 -0.115 0.000 1.036 82 V CA -0.430 61.846 62.300 -0.041 0.000 0.889 82 V CB 0.994 32.929 31.823 0.186 0.000 0.985 82 V HN 0.783 nan 8.190 nan 0.000 0.459 83 Q N 5.772 125.490 119.800 -0.138 0.000 2.226 83 Q HA 0.646 4.982 4.340 -0.005 0.000 0.256 83 Q C -0.188 175.710 176.000 -0.170 0.000 0.962 83 Q CA -0.901 54.827 55.803 -0.126 0.000 0.887 83 Q CB 2.017 30.722 28.738 -0.054 0.000 1.282 83 Q HN 0.558 nan 8.270 nan 0.000 0.449 84 R N 0.600 120.944 120.500 -0.261 0.000 2.611 84 R HA 0.149 4.486 4.340 -0.005 0.000 0.243 84 R C -0.292 175.926 176.300 -0.136 0.000 1.260 84 R CA -0.025 55.837 56.100 -0.398 0.000 1.095 84 R CB 0.141 30.146 30.300 -0.490 0.000 1.259 84 R HN 0.869 nan 8.270 nan 0.000 0.575 85 D N -1.095 119.211 120.400 -0.157 0.000 2.539 85 D HA 0.236 4.872 4.640 -0.005 0.000 0.276 85 D C 0.620 176.449 176.300 -0.785 0.000 1.206 85 D CA -0.420 53.411 54.000 -0.282 0.000 1.081 85 D CB 0.125 40.830 40.800 -0.158 0.000 1.142 85 D HN 0.397 nan 8.370 nan 0.000 0.595 86 A N -0.307 121.949 122.820 -0.940 0.000 2.019 86 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 86 A C 2.035 179.039 177.584 -0.967 0.000 1.164 86 A CA 2.178 53.541 52.037 -1.124 0.000 0.644 86 A CB -1.349 17.249 19.000 -0.670 0.000 0.805 86 A HN 0.596 nan 8.150 nan 0.000 0.449 87 S N -0.336 114.711 115.700 -1.088 0.000 2.419 87 S HA -0.115 4.352 4.470 -0.005 0.000 0.233 87 S C 1.375 175.796 174.600 -0.299 0.000 1.016 87 S CA 1.742 59.515 58.200 -0.713 0.000 0.974 87 S CB -0.903 62.020 63.200 -0.461 0.000 0.786 87 S HN 0.841 nan 8.310 nan 0.000 0.492 88 T N -1.264 113.103 114.554 -0.311 0.000 3.266 88 T HA 0.371 4.718 4.350 -0.005 0.000 0.278 88 T C 0.024 174.604 174.700 -0.200 0.000 1.010 88 T CA -0.521 61.476 62.100 -0.171 0.000 0.909 88 T CB -0.522 68.290 68.868 -0.092 0.000 1.122 88 T HN 0.322 nan 8.240 nan 0.000 0.536 89 N N 1.567 120.066 118.700 -0.335 0.000 2.735 89 N HA -0.227 4.510 4.740 -0.005 0.000 0.248 89 N C -0.702 174.723 175.510 -0.143 0.000 1.083 89 N CA 1.062 53.952 53.050 -0.267 0.000 0.703 89 N CB -2.200 36.239 38.487 -0.079 0.000 1.005 89 N HN 0.741 nan 8.380 nan 0.000 0.550 90 Y N -2.550 117.683 120.300 -0.111 0.000 3.589 90 Y HA -0.296 4.251 4.550 -0.005 0.000 0.218 90 Y C 0.958 176.793 175.900 -0.109 0.000 1.234 90 Y CA 0.796 58.824 58.100 -0.120 0.000 1.576 90 Y CB -2.257 36.137 38.460 -0.109 0.000 1.487 90 Y HN 0.449 nan 8.280 nan 0.000 0.616 91 D N -1.182 119.210 120.400 -0.013 0.000 2.398 91 D HA 0.572 5.208 4.640 -0.005 0.000 0.264 91 D C 0.276 176.547 176.300 -0.049 0.000 1.263 91 D CA -0.242 53.755 54.000 -0.005 0.000 1.037 91 D CB 0.712 41.547 40.800 0.059 0.000 1.101 91 D HN 0.078 nan 8.370 nan 0.000 0.551 92 T N -0.874 113.668 114.554 -0.019 0.000 2.886 92 T HA 0.543 4.890 4.350 -0.005 0.000 0.292 92 T C -0.634 174.072 174.700 0.010 0.000 1.012 92 T CA -0.766 61.306 62.100 -0.047 0.000 0.982 92 T CB 1.352 70.198 68.868 -0.036 0.000 1.018 92 T HN 0.487 nan 8.240 nan 0.000 0.451 93 V N 0.679 120.586 119.914 -0.012 0.000 2.769 93 V HA 0.637 4.754 4.120 -0.005 0.000 0.312 93 V C 1.296 177.474 176.094 0.139 0.000 1.061 93 V CA -0.532 61.810 62.300 0.071 0.000 0.931 93 V CB 1.539 33.436 31.823 0.124 0.000 1.010 93 V HN 0.924 nan 8.190 nan 0.000 0.433 94 S N 0.390 116.218 115.700 0.215 0.000 2.400 94 S HA -0.248 4.219 4.470 -0.005 0.000 0.232 94 S C 1.550 176.235 174.600 0.142 0.000 1.025 94 S CA 1.645 59.968 58.200 0.205 0.000 0.993 94 S CB -0.625 62.732 63.200 0.262 0.000 0.808 94 S HN 1.026 nan 8.310 nan 0.000 0.478 95 E N 2.066 122.336 120.200 0.117 0.000 2.118 95 E HA -0.137 4.210 4.350 -0.005 0.000 0.195 95 E C 2.150 178.602 176.600 -0.247 0.000 0.992 95 E CA 1.347 57.696 56.400 -0.086 0.000 0.804 95 E CB -0.964 28.747 29.700 0.018 0.000 0.741 95 E HN 0.637 nan 8.360 nan 0.000 0.458 96 G N 0.848 109.700 108.800 0.088 0.000 2.408 96 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.217 96 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.217 96 G C 1.536 176.600 174.900 0.274 0.000 1.150 96 G CA 0.859 46.143 45.100 0.308 0.000 0.776 96 G HN 0.174 nan 8.290 nan 0.000 0.542 97 M N 1.174 120.883 119.600 0.181 0.000 2.132 97 M HA 0.046 4.523 4.480 -0.005 0.000 0.263 97 M C 2.806 179.229 176.300 0.206 0.000 1.065 97 M CA 1.203 56.622 55.300 0.198 0.000 1.122 97 M CB -1.684 31.030 32.600 0.189 0.000 1.365 97 M HN 0.251 nan 8.290 nan 0.000 0.411 98 G N -0.662 108.232 108.800 0.156 0.000 2.418 98 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 98 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 98 G C 1.315 176.403 174.900 0.313 0.000 1.158 98 G CA 0.598 45.822 45.100 0.207 0.000 0.771 98 G HN 0.303 nan 8.290 nan 0.000 0.545 99 Y N 1.295 121.756 120.300 0.269 0.000 2.145 99 Y HA -0.005 4.542 4.550 -0.005 0.000 0.286 99 Y C 3.037 179.012 175.900 0.126 0.000 1.145 99 Y CA 0.263 58.470 58.100 0.179 0.000 1.148 99 Y CB -1.237 37.327 38.460 0.173 0.000 0.981 99 Y HN 0.182 nan 8.280 nan 0.000 0.507 100 G N -0.149 108.909 108.800 0.431 0.000 2.418 100 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.217 100 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.217 100 G C 1.809 176.887 174.900 0.297 0.000 1.158 100 G CA 0.934 46.289 45.100 0.426 0.000 0.771 100 G HN 0.364 nan 8.290 nan 0.000 0.545 101 L N -0.233 121.123 121.223 0.222 0.000 2.056 101 L HA 0.040 4.377 4.340 -0.005 0.000 0.207 101 L C 2.899 179.929 176.870 0.267 0.000 1.078 101 L CA 0.429 55.345 54.840 0.126 0.000 0.749 101 L CB -0.347 41.694 42.059 -0.030 0.000 0.901 101 L HN 0.181 nan 8.230 nan 0.000 0.433 102 L N -0.593 120.764 121.223 0.223 0.000 2.046 102 L HA -0.239 4.098 4.340 -0.005 0.000 0.208 102 L C 2.496 179.369 176.870 0.005 0.000 1.077 102 L CA 1.258 56.181 54.840 0.139 0.000 0.747 102 L CB -0.395 41.804 42.059 0.232 0.000 0.896 102 L HN 0.254 nan 8.230 nan 0.000 0.432 103 L N -0.666 120.541 121.223 -0.026 0.000 2.056 103 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 103 L C 2.874 179.572 176.870 -0.286 0.000 1.078 103 L CA 1.130 55.850 54.840 -0.200 0.000 0.749 103 L CB -0.747 41.116 42.059 -0.327 0.000 0.901 103 L HN 0.232 nan 8.230 nan 0.000 0.433 104 A N -0.566 122.260 122.820 0.009 0.000 1.902 104 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 104 A C 2.417 180.161 177.584 0.268 0.000 1.181 104 A CA 2.017 54.195 52.037 0.235 0.000 0.623 104 A CB -0.931 18.409 19.000 0.567 0.000 0.818 104 A HN 0.221 nan 8.150 nan 0.000 0.443 105 V N -0.817 119.233 119.914 0.225 0.000 2.379 105 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 105 V C 2.437 178.366 176.094 -0.275 0.000 1.044 105 V CA 2.337 64.551 62.300 -0.143 0.000 1.036 105 V CB -0.663 30.883 31.823 -0.461 0.000 0.664 105 V HN 0.681 nan 8.190 nan 0.000 0.453 106 C N -0.149 118.969 119.300 -0.302 0.000 2.419 106 C HA -0.057 4.400 4.460 -0.005 0.000 0.281 106 C C 2.086 176.737 174.990 -0.566 0.000 1.336 106 C CA 0.764 59.571 59.018 -0.351 0.000 1.770 106 C CB -1.533 26.003 27.740 -0.341 0.000 1.929 106 C HN 0.624 nan 8.230 nan 0.000 0.509 107 F N 0.747 120.460 119.950 -0.396 0.000 2.660 107 F HA 0.192 4.716 4.527 -0.004 0.000 0.302 107 F C 1.066 176.783 175.800 -0.137 0.000 1.103 107 F CA 0.234 57.980 58.000 -0.423 0.000 1.340 107 F CB -0.792 37.605 39.000 -1.006 0.000 1.048 107 F HN 0.147 nan 8.300 nan 0.000 0.551 108 N N 2.005 120.759 118.700 0.089 0.000 2.727 108 N HA -0.240 4.497 4.740 -0.005 0.000 0.251 108 N C -0.749 174.992 175.510 0.386 0.000 1.040 108 N CA 0.457 53.700 53.050 0.321 0.000 0.712 108 N CB -1.000 37.585 38.487 0.164 0.000 0.912 108 N HN 0.382 nan 8.380 nan 0.000 0.545 109 E N 0.686 121.157 120.200 0.452 0.000 2.751 109 E HA 0.039 4.386 4.350 -0.005 0.000 0.219 109 E C 0.707 177.440 176.600 0.221 0.000 1.060 109 E CA -0.348 56.259 56.400 0.346 0.000 0.893 109 E CB 0.756 30.750 29.700 0.490 0.000 1.300 109 E HN 0.546 nan 8.360 nan 0.000 0.433 110 Q N 1.798 121.456 119.800 -0.236 0.000 2.084 110 Q HA -0.183 4.153 4.340 -0.005 0.000 0.202 110 Q C 1.863 177.752 176.000 -0.185 0.000 0.978 110 Q CA 1.776 57.091 55.803 -0.812 0.000 0.844 110 Q CB 0.124 27.969 28.738 -1.488 0.000 0.898 110 Q HN 0.501 nan 8.270 nan 0.000 0.426 111 A N 0.609 123.398 122.820 -0.051 0.000 1.902 111 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 111 A C 1.955 179.637 177.584 0.163 0.000 1.181 111 A CA 1.303 53.376 52.037 0.060 0.000 0.623 111 A CB -0.696 18.335 19.000 0.051 0.000 0.818 111 A HN 0.487 nan 8.150 nan 0.000 0.443 112 L N -1.567 119.785 121.223 0.215 0.000 2.027 112 L HA -0.056 4.281 4.340 -0.005 0.000 0.206 112 L C 2.171 179.245 176.870 0.340 0.000 1.074 112 L CA 2.199 57.205 54.840 0.275 0.000 0.745 112 L CB -0.878 41.388 42.059 0.345 0.000 0.898 112 L HN 0.401 nan 8.230 nan 0.000 0.433 113 F N 0.826 120.927 119.950 0.253 0.000 2.091 113 F HA -0.283 4.241 4.527 -0.005 0.000 0.299 113 F C 2.132 178.115 175.800 0.306 0.000 1.103 113 F CA 2.216 60.401 58.000 0.308 0.000 1.228 113 F CB -0.460 38.775 39.000 0.391 0.000 0.984 113 F HN 0.230 nan 8.300 nan 0.000 0.477 114 D N 0.176 120.905 120.400 0.549 0.000 2.117 114 D HA -0.178 4.459 4.640 -0.005 0.000 0.197 114 D C 1.959 178.420 176.300 0.268 0.000 0.987 114 D CA 1.575 55.843 54.000 0.446 0.000 0.829 114 D CB -0.547 40.447 40.800 0.322 0.000 0.961 114 D HN 0.345 nan 8.370 nan 0.000 0.460 115 D N -0.099 120.436 120.400 0.224 0.000 2.144 115 D HA -0.045 4.592 4.640 -0.005 0.000 0.200 115 D C 2.351 178.751 176.300 0.168 0.000 0.978 115 D CA 0.281 54.398 54.000 0.194 0.000 0.833 115 D CB -0.081 40.847 40.800 0.213 0.000 0.961 115 D HN 0.223 nan 8.370 nan 0.000 0.470 116 L N -0.288 121.028 121.223 0.156 0.000 2.046 116 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 116 L C 2.462 179.389 176.870 0.096 0.000 1.077 116 L CA 0.942 55.854 54.840 0.121 0.000 0.747 116 L CB -0.463 41.654 42.059 0.097 0.000 0.896 116 L HN 0.058 nan 8.230 nan 0.000 0.432 117 Y N 0.935 121.193 120.300 -0.071 0.000 2.224 117 Y HA -0.197 4.350 4.550 -0.005 0.000 0.289 117 Y C 2.708 178.544 175.900 -0.107 0.000 1.146 117 Y CA 1.328 59.383 58.100 -0.075 0.000 1.182 117 Y CB -0.162 38.295 38.460 -0.005 0.000 0.983 117 Y HN -0.008 nan 8.280 nan 0.000 0.524 118 R N -1.529 118.830 120.500 -0.235 0.000 2.096 118 R HA -0.229 4.108 4.340 -0.005 0.000 0.235 118 R C 2.067 177.999 176.300 -0.614 0.000 1.127 118 R CA 1.726 57.458 56.100 -0.613 0.000 0.968 118 R CB -0.767 28.938 30.300 -0.992 0.000 0.861 118 R HN 0.478 nan 8.270 nan 0.000 0.440 119 Y N 1.105 121.200 120.300 -0.342 0.000 2.145 119 Y HA -0.240 4.307 4.550 -0.005 0.000 0.286 119 Y C 2.117 177.921 175.900 -0.161 0.000 1.145 119 Y CA 1.398 59.468 58.100 -0.049 0.000 1.148 119 Y CB -0.217 38.308 38.460 0.107 0.000 0.981 119 Y HN -0.241 nan 8.280 nan 0.000 0.507 120 V N 0.864 120.676 119.914 -0.170 0.000 2.287 120 V HA -0.361 3.756 4.120 -0.005 0.000 0.248 120 V C 2.396 177.885 176.094 -1.007 0.000 1.053 120 V CA 2.444 64.482 62.300 -0.437 0.000 1.027 120 V CB -0.703 30.870 31.823 -0.417 0.000 0.646 120 V HN 0.334 nan 8.190 nan 0.000 0.447 121 K N 0.455 120.152 120.400 -1.172 0.000 2.147 121 K HA -0.168 4.149 4.320 -0.005 0.000 0.205 121 K C 2.194 178.376 176.600 -0.696 0.000 1.049 121 K CA 1.585 57.172 56.287 -1.166 0.000 0.936 121 K CB -0.213 31.837 32.500 -0.751 0.000 0.722 121 K HN 0.638 nan 8.250 nan 0.000 0.446 122 S N -0.667 114.691 115.700 -0.569 0.000 2.607 122 S HA -0.074 4.393 4.470 -0.005 0.000 0.224 122 S C 0.940 175.137 174.600 -0.672 0.000 0.969 122 S CA 0.435 58.357 58.200 -0.463 0.000 0.927 122 S CB -0.066 62.938 63.200 -0.327 0.000 0.772 122 S HN 0.309 nan 8.310 nan 0.000 0.533 123 H N -0.178 118.583 119.070 -0.516 0.000 2.662 123 H HA 0.382 4.934 4.556 -0.006 0.000 0.268 123 H C -0.946 173.981 175.328 -0.667 0.000 1.152 123 H CA -0.751 54.985 56.048 -0.519 0.000 1.072 123 H CB -0.025 29.494 29.762 -0.405 0.000 1.660 123 H HN 0.339 nan 8.280 nan 0.000 0.584 124 F N 3.146 122.888 119.950 -0.347 0.000 2.456 124 F HA 0.035 4.559 4.527 -0.004 0.000 0.358 124 F C 1.335 176.955 175.800 -0.300 0.000 1.095 124 F CA -0.906 56.939 58.000 -0.258 0.000 1.216 124 F CB 0.353 39.279 39.000 -0.123 0.000 1.125 124 F HN 0.283 nan 8.300 nan 0.000 0.549 125 N N 1.080 119.776 118.700 -0.007 0.000 2.374 125 N HA 0.214 4.950 4.740 -0.005 0.000 0.284 125 N C 1.343 176.891 175.510 0.063 0.000 1.280 125 N CA -0.053 53.039 53.050 0.069 0.000 0.963 125 N CB -0.368 38.239 38.487 0.200 0.000 1.141 125 N HN 0.533 nan 8.380 nan 0.000 0.565 126 G N -1.126 107.714 108.800 0.067 0.000 2.479 126 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.220 126 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.220 126 G C 0.777 175.648 174.900 -0.048 0.000 1.115 126 G CA 0.531 45.644 45.100 0.022 0.000 0.757 126 G HN 0.657 nan 8.290 nan 0.000 0.560 127 N N 0.395 119.021 118.700 -0.124 0.000 2.280 127 N HA 0.129 4.866 4.740 -0.005 0.000 0.192 127 N C 1.536 176.935 175.510 -0.185 0.000 1.109 127 N CA 0.773 53.630 53.050 -0.322 0.000 0.855 127 N CB 0.416 38.492 38.487 -0.685 0.000 0.974 127 N HN 0.371 nan 8.380 nan 0.000 0.482 128 G N 0.775 109.494 108.800 -0.134 0.000 2.160 128 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.244 128 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.244 128 G C -0.308 174.351 174.900 -0.402 0.000 1.022 128 G CA 0.052 44.977 45.100 -0.291 0.000 0.741 128 G HN 0.258 nan 8.290 nan 0.000 0.508 129 L N -0.701 120.473 121.223 -0.082 0.000 2.341 129 L HA 0.670 5.006 4.340 -0.005 0.000 0.267 129 L C 0.789 177.848 176.870 0.315 0.000 1.009 129 L CA -1.178 53.727 54.840 0.107 0.000 0.819 129 L CB 1.931 44.064 42.059 0.122 0.000 1.323 129 L HN 0.225 nan 8.230 nan 0.000 0.425 130 M N 1.452 121.300 119.600 0.414 0.000 2.239 130 M HA 0.163 4.640 4.480 -0.005 0.000 0.348 130 M C -0.202 176.254 176.300 0.259 0.000 1.239 130 M CA -0.078 55.396 55.300 0.290 0.000 1.114 130 M CB 0.268 33.016 32.600 0.247 0.000 1.641 130 M HN 0.500 nan 8.290 nan 0.000 0.453 131 H N 5.175 124.379 119.070 0.223 0.000 3.094 131 H HA -0.129 4.424 4.556 -0.005 0.000 0.320 131 H C 0.633 176.062 175.328 0.168 0.000 1.000 131 H CA 0.300 56.448 56.048 0.167 0.000 1.413 131 H CB 0.383 30.190 29.762 0.075 0.000 1.405 131 H HN 0.802 nan 8.280 nan 0.000 0.586 132 W N 5.248 126.695 121.300 0.244 0.000 2.518 132 W HA -0.014 4.643 4.660 -0.004 0.000 0.273 132 W C -0.414 176.222 176.519 0.194 0.000 1.247 132 W CA 0.535 57.995 57.345 0.192 0.000 1.288 132 W CB 0.102 29.678 29.460 0.193 0.000 1.107 132 W HN 0.547 nan 8.180 nan 0.000 0.586 133 H N 0.312 118.852 119.070 -0.883 0.000 2.840 133 H HA 0.463 5.016 4.556 -0.005 0.000 0.340 133 H C -1.529 173.477 175.328 -0.538 0.000 1.004 133 H CA -0.732 54.734 56.048 -0.970 0.000 1.288 133 H CB 1.516 30.178 29.762 -1.833 0.000 1.607 133 H HN -0.173 nan 8.280 nan 0.000 0.522 134 I N 4.184 124.585 120.570 -0.281 0.000 2.582 134 I HA 0.131 4.298 4.170 -0.005 0.000 0.292 134 I C -0.377 175.604 176.117 -0.227 0.000 1.066 134 I CA -0.820 60.308 61.300 -0.287 0.000 1.053 134 I CB 1.890 39.739 38.000 -0.251 0.000 1.241 134 I HN 0.636 nan 8.210 nan 0.000 0.421 135 D N 4.545 124.813 120.400 -0.221 0.000 2.414 135 D HA 0.301 4.938 4.640 -0.005 0.000 0.251 135 D C 1.116 177.391 176.300 -0.041 0.000 1.252 135 D CA -0.365 53.553 54.000 -0.137 0.000 0.999 135 D CB 0.768 41.491 40.800 -0.128 0.000 1.093 135 D HN 0.573 nan 8.370 nan 0.000 0.515 136 A N 0.001 122.812 122.820 -0.015 0.000 2.172 136 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 136 A C 1.343 178.934 177.584 0.012 0.000 1.154 136 A CA 0.725 52.769 52.037 0.011 0.000 0.701 136 A CB -0.664 18.360 19.000 0.039 0.000 0.789 136 A HN 0.546 nan 8.150 nan 0.000 0.465 137 N N -0.212 118.491 118.700 0.005 0.000 2.270 137 N HA 0.004 4.741 4.740 -0.005 0.000 0.198 137 N C 0.068 175.598 175.510 0.034 0.000 1.117 137 N CA 0.335 53.391 53.050 0.010 0.000 0.845 137 N CB -0.337 38.147 38.487 -0.006 0.000 0.980 137 N HN 0.665 nan 8.380 nan 0.000 0.486 138 N N 0.533 119.272 118.700 0.065 0.000 2.818 138 N HA -0.142 4.595 4.740 -0.005 0.000 0.250 138 N C -1.258 174.306 175.510 0.090 0.000 1.108 138 N CA 0.117 53.247 53.050 0.133 0.000 0.745 138 N CB -0.594 37.996 38.487 0.172 0.000 1.104 138 N HN 0.200 nan 8.380 nan 0.000 0.557 139 N N 0.636 119.343 118.700 0.011 0.000 2.400 139 N HA 0.264 5.001 4.740 -0.005 0.000 0.288 139 N C -0.120 175.330 175.510 -0.100 0.000 1.024 139 N CA -0.321 52.712 53.050 -0.029 0.000 0.894 139 N CB 2.013 40.470 38.487 -0.049 0.000 1.173 139 N HN -0.082 nan 8.380 nan 0.000 0.487 140 V N 1.735 121.573 119.914 -0.126 0.000 2.655 140 V HA 0.034 4.150 4.120 -0.005 0.000 0.300 140 V C 1.118 177.054 176.094 -0.264 0.000 1.044 140 V CA -0.244 61.905 62.300 -0.251 0.000 1.095 140 V CB 0.546 32.148 31.823 -0.369 0.000 0.952 140 V HN 0.747 nan 8.190 nan 0.000 0.485 141 T N 1.520 115.846 114.554 -0.380 0.000 2.919 141 T HA 0.199 4.546 4.350 -0.005 0.000 0.302 141 T C 1.023 175.565 174.700 -0.264 0.000 1.031 141 T CA -0.011 61.877 62.100 -0.353 0.000 1.127 141 T CB 1.130 69.635 68.868 -0.606 0.000 0.952 141 T HN 0.833 nan 8.240 nan 0.000 0.540 142 S N 0.854 116.471 115.700 -0.137 0.000 2.497 142 S HA -0.062 4.405 4.470 -0.005 0.000 0.221 142 S C 1.819 176.383 174.600 -0.060 0.000 1.037 142 S CA 0.060 58.210 58.200 -0.083 0.000 0.920 142 S CB -0.625 62.558 63.200 -0.029 0.000 0.800 142 S HN 0.966 nan 8.310 nan 0.000 0.505 143 H N 2.619 121.677 119.070 -0.019 0.000 2.491 143 H HA 0.030 4.583 4.556 -0.005 0.000 0.290 143 H C 0.168 175.526 175.328 0.051 0.000 1.050 143 H CA 1.453 57.507 56.048 0.009 0.000 1.309 143 H CB -0.414 29.351 29.762 0.005 0.000 1.392 143 H HN 0.625 nan 8.280 nan 0.000 0.554 144 D N -0.954 119.172 120.400 -0.457 0.000 2.650 144 D HA 0.167 4.804 4.640 -0.005 0.000 0.265 144 D C 1.173 177.550 176.300 0.129 0.000 1.339 144 D CA -0.188 53.747 54.000 -0.110 0.000 0.816 144 D CB -0.333 40.439 40.800 -0.046 0.000 1.091 144 D HN 0.428 nan 8.370 nan 0.000 0.483 145 G N 0.399 109.227 108.800 0.047 0.000 2.323 145 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.292 145 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.292 145 G C 1.138 176.216 174.900 0.298 0.000 1.040 145 G CA 0.152 45.339 45.100 0.145 0.000 0.942 145 G HN 0.646 nan 8.290 nan 0.000 0.506 146 G N 0.616 109.426 108.800 0.016 0.000 2.501 146 G HA2 -0.105 3.851 3.960 -0.005 0.000 0.220 146 G HA3 -0.105 3.851 3.960 -0.005 0.000 0.220 146 G C 1.397 176.248 174.900 -0.082 0.000 1.114 146 G CA 1.487 46.413 45.100 -0.290 0.000 0.757 146 G HN 0.801 nan 8.290 nan 0.000 0.559 147 D N 0.758 121.171 120.400 0.021 0.000 2.323 147 D HA 0.077 4.714 4.640 -0.005 0.000 0.209 147 D C 1.387 177.896 176.300 0.349 0.000 0.973 147 D CA 0.389 54.445 54.000 0.093 0.000 0.874 147 D CB -0.425 40.362 40.800 -0.022 0.000 0.930 147 D HN 0.179 nan 8.370 nan 0.000 0.521 148 G N 0.144 109.173 108.800 0.382 0.000 2.572 148 G HA2 0.467 4.423 3.960 -0.005 0.000 0.261 148 G HA3 0.467 4.423 3.960 -0.005 0.000 0.261 148 G C -0.311 174.886 174.900 0.494 0.000 1.197 148 G CA -0.025 45.315 45.100 0.399 0.000 0.870 148 G HN 0.357 nan 8.290 nan 0.000 0.548 149 A N -0.311 122.736 122.820 0.379 0.000 2.282 149 A HA 0.798 5.114 4.320 -0.005 0.000 0.319 149 A C 0.325 178.100 177.584 0.318 0.000 1.121 149 A CA 0.005 52.258 52.037 0.360 0.000 0.836 149 A CB 1.198 20.358 19.000 0.267 0.000 1.146 149 A HN 1.787 nan 8.150 nan 0.000 0.494 150 A N 1.009 124.000 122.820 0.285 0.000 2.273 150 A HA 0.542 4.859 4.320 -0.005 0.000 0.315 150 A C 0.944 178.583 177.584 0.092 0.000 1.256 150 A CA -0.043 52.102 52.037 0.179 0.000 0.851 150 A CB 0.088 19.168 19.000 0.133 0.000 1.172 150 A HN 0.842 nan 8.150 nan 0.000 0.508 151 T N 1.427 116.027 114.554 0.076 0.000 2.699 151 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 151 T C 1.616 176.282 174.700 -0.057 0.000 1.036 151 T CA 2.216 64.358 62.100 0.071 0.000 1.147 151 T CB -0.301 68.685 68.868 0.196 0.000 0.862 151 T HN 0.893 nan 8.240 nan 0.000 0.446 152 D N 2.047 122.153 120.400 -0.490 0.000 2.144 152 D HA -0.052 4.585 4.640 -0.005 0.000 0.199 152 D C 2.214 178.479 176.300 -0.059 0.000 0.984 152 D CA 1.284 55.055 54.000 -0.382 0.000 0.834 152 D CB -0.718 39.625 40.800 -0.761 0.000 0.955 152 D HN 0.453 nan 8.370 nan 0.000 0.465 153 A N 1.317 124.116 122.820 -0.034 0.000 1.858 153 A HA -0.213 4.104 4.320 -0.005 0.000 0.216 153 A C 1.900 179.598 177.584 0.190 0.000 1.190 153 A CA 2.103 54.191 52.037 0.085 0.000 0.617 153 A CB -0.931 18.143 19.000 0.123 0.000 0.827 153 A HN 0.210 nan 8.150 nan 0.000 0.443 154 D N -0.346 120.180 120.400 0.210 0.000 2.178 154 D HA -0.142 4.495 4.640 -0.005 0.000 0.201 154 D C 2.040 178.524 176.300 0.306 0.000 0.980 154 D CA 1.371 55.532 54.000 0.268 0.000 0.842 154 D CB -0.150 40.804 40.800 0.256 0.000 0.948 154 D HN 0.851 nan 8.370 nan 0.000 0.472 155 E N 0.765 121.165 120.200 0.332 0.000 2.152 155 E HA -0.185 4.161 4.350 -0.005 0.000 0.192 155 E C 0.936 177.901 176.600 0.608 0.000 0.983 155 E CA 0.994 57.696 56.400 0.503 0.000 0.818 155 E CB -0.023 29.977 29.700 0.500 0.000 0.758 155 E HN 0.142 nan 8.360 nan 0.000 0.467 156 D N 1.224 121.927 120.400 0.506 0.000 2.123 156 D HA -0.042 4.594 4.640 -0.005 0.000 0.200 156 D C 2.129 178.671 176.300 0.404 0.000 0.976 156 D CA 0.840 55.175 54.000 0.558 0.000 0.831 156 D CB -0.115 40.991 40.800 0.509 0.000 0.974 156 D HN 0.280 nan 8.370 nan 0.000 0.469 157 I N 1.208 121.986 120.570 0.347 0.000 2.226 157 I HA -0.259 3.908 4.170 -0.005 0.000 0.245 157 I C 2.467 178.762 176.117 0.298 0.000 1.100 157 I CA 1.042 62.535 61.300 0.321 0.000 1.374 157 I CB -0.198 38.012 38.000 0.351 0.000 1.057 157 I HN -0.081 nan 8.210 nan 0.000 0.413 158 A N 0.644 123.631 122.820 0.278 0.000 1.902 158 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 158 A C 2.266 179.939 177.584 0.149 0.000 1.181 158 A CA 1.643 53.777 52.037 0.163 0.000 0.623 158 A CB -0.851 18.156 19.000 0.011 0.000 0.818 158 A HN 0.384 nan 8.150 nan 0.000 0.443 159 L N -0.288 121.079 121.223 0.239 0.000 2.046 159 L HA -0.064 4.273 4.340 -0.005 0.000 0.208 159 L C 2.697 179.658 176.870 0.151 0.000 1.077 159 L CA 2.127 57.019 54.840 0.085 0.000 0.747 159 L CB -0.693 41.242 42.059 -0.208 0.000 0.896 159 L HN 0.350 nan 8.230 nan 0.000 0.432 160 A N -0.623 122.348 122.820 0.252 0.000 1.940 160 A HA -0.186 4.131 4.320 -0.005 0.000 0.219 160 A C 2.261 180.011 177.584 0.277 0.000 1.176 160 A CA 1.997 54.227 52.037 0.323 0.000 0.631 160 A CB -0.897 18.330 19.000 0.378 0.000 0.814 160 A HN 0.504 nan 8.150 nan 0.000 0.446 161 L N -0.689 120.667 121.223 0.221 0.000 2.093 161 L HA -0.158 4.178 4.340 -0.005 0.000 0.208 161 L C 2.427 179.257 176.870 -0.067 0.000 1.085 161 L CA 1.054 55.970 54.840 0.125 0.000 0.755 161 L CB -0.439 41.688 42.059 0.113 0.000 0.904 161 L HN 0.391 nan 8.230 nan 0.000 0.435 162 I N -1.240 119.218 120.570 -0.187 0.000 2.252 162 I HA -0.298 3.869 4.170 -0.005 0.000 0.245 162 I C 2.350 178.228 176.117 -0.399 0.000 1.102 162 I CA 1.397 62.416 61.300 -0.468 0.000 1.385 162 I CB -0.263 37.309 38.000 -0.714 0.000 1.064 162 I HN 0.074 nan 8.210 nan 0.000 0.414 163 F N 1.083 120.792 119.950 -0.402 0.000 2.095 163 F HA -0.252 4.272 4.527 -0.005 0.000 0.298 163 F C 2.628 178.047 175.800 -0.635 0.000 1.104 163 F CA 1.659 59.375 58.000 -0.475 0.000 1.232 163 F CB -0.699 38.041 39.000 -0.433 0.000 0.987 163 F HN 0.008 nan 8.300 nan 0.000 0.475 164 A N -0.310 122.170 122.820 -0.566 0.000 1.883 164 A HA -0.290 4.027 4.320 -0.005 0.000 0.217 164 A C 1.927 179.191 177.584 -0.534 0.000 1.186 164 A CA 2.182 53.585 52.037 -1.056 0.000 0.624 164 A CB -1.138 16.900 19.000 -1.604 0.000 0.822 164 A HN 0.400 nan 8.150 nan 0.000 0.444 165 D N -0.630 119.651 120.400 -0.199 0.000 2.123 165 D HA -0.160 4.477 4.640 -0.005 0.000 0.196 165 D C 1.861 178.157 176.300 -0.007 0.000 0.992 165 D CA 1.494 55.543 54.000 0.083 0.000 0.833 165 D CB -0.010 40.877 40.800 0.144 0.000 0.954 165 D HN 0.202 nan 8.370 nan 0.000 0.455 166 K N -0.049 120.265 120.400 -0.143 0.000 2.155 166 K HA -0.079 4.238 4.320 -0.005 0.000 0.203 166 K C 2.177 178.679 176.600 -0.163 0.000 1.052 166 K CA 0.713 56.910 56.287 -0.150 0.000 0.948 166 K CB -0.333 32.022 32.500 -0.242 0.000 0.728 166 K HN 0.393 nan 8.250 nan 0.000 0.448 167 Q N -1.274 118.353 119.800 -0.289 0.000 2.089 167 Q HA -0.061 4.276 4.340 -0.005 0.000 0.195 167 Q C 1.234 177.132 176.000 -0.169 0.000 0.963 167 Q CA 0.880 56.472 55.803 -0.352 0.000 0.834 167 Q CB 0.280 28.543 28.738 -0.792 0.000 0.906 167 Q HN 0.286 nan 8.270 nan 0.000 0.452 168 W N -0.353 120.909 121.300 -0.064 0.000 2.842 168 W HA 0.433 5.090 4.660 -0.005 0.000 0.267 168 W C 0.603 177.162 176.519 0.067 0.000 1.219 168 W CA 0.916 58.258 57.345 -0.006 0.000 1.458 168 W CB -0.141 29.310 29.460 -0.015 0.000 1.006 168 W HN 0.273 nan 8.180 nan 0.000 0.603 169 G N 0.397 109.372 108.800 0.290 0.000 2.699 169 G HA2 -0.154 3.802 3.960 -0.005 0.000 0.686 169 G HA3 -0.154 3.802 3.960 -0.005 0.000 0.686 169 G C 0.092 175.181 174.900 0.316 0.000 1.301 169 G CA -0.254 44.986 45.100 0.234 0.000 0.816 169 G HN -0.078 nan 8.290 nan 0.000 0.595 170 S N -0.042 115.770 115.700 0.186 0.000 2.588 170 S HA 0.330 4.796 4.470 -0.005 0.000 0.245 170 S C 1.757 176.352 174.600 -0.007 0.000 1.021 170 S CA 0.625 58.866 58.200 0.069 0.000 1.006 170 S CB 0.349 63.597 63.200 0.081 0.000 0.830 170 S HN 1.664 nan 8.310 nan 0.000 0.468 171 S N 0.318 116.033 115.700 0.025 0.000 2.556 171 S HA 0.284 4.751 4.470 -0.005 0.000 0.216 171 S C 1.170 175.765 174.600 -0.010 0.000 0.970 171 S CA -0.123 58.082 58.200 0.007 0.000 0.912 171 S CB 0.165 63.380 63.200 0.025 0.000 0.790 171 S HN 0.430 nan 8.310 nan 0.000 0.504 172 G N 1.221 110.005 108.800 -0.027 0.000 2.624 172 G HA2 0.540 4.497 3.960 -0.005 0.000 0.217 172 G HA3 0.540 4.497 3.960 -0.005 0.000 0.217 172 G C 1.247 176.111 174.900 -0.060 0.000 1.506 172 G CA -0.164 44.917 45.100 -0.031 0.000 1.072 172 G HN 0.447 nan 8.290 nan 0.000 0.568 173 A N -1.036 121.755 122.820 -0.049 0.000 1.933 173 A HA 0.183 4.499 4.320 -0.005 0.000 0.218 173 A C 1.138 178.684 177.584 -0.064 0.000 1.175 173 A CA 0.889 52.908 52.037 -0.029 0.000 0.628 173 A CB -0.397 18.611 19.000 0.013 0.000 0.814 173 A HN 0.373 nan 8.150 nan 0.000 0.444 174 I N -0.547 119.911 120.570 -0.187 0.000 2.433 174 I HA 0.160 4.326 4.170 -0.005 0.000 0.292 174 I C -0.268 175.535 176.117 -0.524 0.000 1.001 174 I CA -0.444 60.699 61.300 -0.262 0.000 1.119 174 I CB 1.795 39.697 38.000 -0.162 0.000 1.289 174 I HN 0.235 nan 8.210 nan 0.000 0.438 175 N N 4.820 123.372 118.700 -0.246 0.000 2.663 175 N HA 0.116 4.852 4.740 -0.005 0.000 0.250 175 N C 0.461 175.908 175.510 -0.104 0.000 1.129 175 N CA -0.241 52.705 53.050 -0.172 0.000 0.995 175 N CB 0.349 38.815 38.487 -0.034 0.000 1.324 175 N HN 0.423 nan 8.380 nan 0.000 0.512 176 Y N 1.630 121.981 120.300 0.086 0.000 2.151 176 Y HA -0.129 4.418 4.550 -0.005 0.000 0.284 176 Y C 2.387 178.336 175.900 0.082 0.000 1.166 176 Y CA 1.470 59.604 58.100 0.057 0.000 1.163 176 Y CB -0.825 37.664 38.460 0.050 0.000 0.974 176 Y HN 0.537 nan 8.280 nan 0.000 0.511 177 G N -0.762 108.194 108.800 0.259 0.000 2.418 177 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.217 177 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.217 177 G C 1.612 176.634 174.900 0.203 0.000 1.158 177 G CA 0.954 46.219 45.100 0.275 0.000 0.771 177 G HN 0.459 nan 8.290 nan 0.000 0.545 178 Q N -0.170 119.709 119.800 0.132 0.000 2.079 178 Q HA -0.109 4.228 4.340 -0.005 0.000 0.200 178 Q C 2.382 178.462 176.000 0.132 0.000 0.974 178 Q CA 1.235 57.102 55.803 0.106 0.000 0.840 178 Q CB -0.085 28.699 28.738 0.076 0.000 0.898 178 Q HN 0.401 nan 8.270 nan 0.000 0.430 179 E N 0.401 120.695 120.200 0.157 0.000 2.077 179 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 179 E C 1.879 178.590 176.600 0.184 0.000 0.989 179 E CA 1.124 57.649 56.400 0.208 0.000 0.800 179 E CB -0.262 29.567 29.700 0.215 0.000 0.746 179 E HN 0.480 nan 8.360 nan 0.000 0.452 180 A N 1.627 124.546 122.820 0.166 0.000 1.877 180 A HA -0.185 4.132 4.320 -0.005 0.000 0.216 180 A C 2.214 179.870 177.584 0.121 0.000 1.186 180 A CA 1.459 53.574 52.037 0.130 0.000 0.620 180 A CB -0.475 18.595 19.000 0.118 0.000 0.822 180 A HN 0.108 nan 8.150 nan 0.000 0.443 181 R N -0.977 119.625 120.500 0.171 0.000 2.096 181 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 181 R C 2.271 178.623 176.300 0.088 0.000 1.127 181 R CA 1.832 58.007 56.100 0.126 0.000 0.968 181 R CB -0.704 29.652 30.300 0.094 0.000 0.861 181 R HN 0.540 nan 8.270 nan 0.000 0.440 182 T N 1.470 116.075 114.554 0.084 0.000 2.737 182 T HA -0.110 4.237 4.350 -0.005 0.000 0.265 182 T C 1.674 176.396 174.700 0.036 0.000 1.038 182 T CA 0.948 63.083 62.100 0.059 0.000 1.144 182 T CB -0.176 68.725 68.868 0.055 0.000 0.866 182 T HN 0.060 nan 8.240 nan 0.000 0.434 183 L N 0.964 122.209 121.223 0.035 0.000 2.056 183 L HA 0.116 4.453 4.340 -0.005 0.000 0.207 183 L C 2.101 178.996 176.870 0.043 0.000 1.078 183 L CA 1.413 56.263 54.840 0.016 0.000 0.749 183 L CB -0.624 41.487 42.059 0.086 0.000 0.901 183 L HN 0.267 nan 8.230 nan 0.000 0.433 184 I N -0.492 120.071 120.570 -0.011 0.000 2.286 184 I HA -0.292 3.875 4.170 -0.005 0.000 0.248 184 I C 2.268 178.545 176.117 0.267 0.000 1.115 184 I CA 1.100 62.369 61.300 -0.052 0.000 1.392 184 I CB -0.482 37.354 38.000 -0.273 0.000 1.065 184 I HN 0.388 nan 8.210 nan 0.000 0.418 185 N N 0.931 119.752 118.700 0.201 0.000 2.142 185 N HA -0.151 4.586 4.740 -0.005 0.000 0.186 185 N C 1.574 177.220 175.510 0.226 0.000 1.023 185 N CA 1.215 54.397 53.050 0.220 0.000 0.852 185 N CB -0.249 38.315 38.487 0.129 0.000 0.998 185 N HN 0.362 nan 8.380 nan 0.000 0.424 186 N N 1.309 120.122 118.700 0.188 0.000 2.166 186 N HA -0.066 4.671 4.740 -0.005 0.000 0.186 186 N C 1.981 177.669 175.510 0.296 0.000 1.019 186 N CA 0.378 53.575 53.050 0.244 0.000 0.856 186 N CB -0.416 38.160 38.487 0.147 0.000 0.993 186 N HN 0.272 nan 8.380 nan 0.000 0.426 187 L N -0.443 120.958 121.223 0.297 0.000 2.017 187 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 187 L C 2.295 179.379 176.870 0.357 0.000 1.073 187 L CA 1.283 56.342 54.840 0.364 0.000 0.745 187 L CB -0.425 41.901 42.059 0.445 0.000 0.894 187 L HN 0.149 nan 8.230 nan 0.000 0.432 188 Y N 1.000 121.486 120.300 0.309 0.000 2.163 188 Y HA -0.248 4.299 4.550 -0.005 0.000 0.288 188 Y C 2.514 178.344 175.900 -0.116 0.000 1.136 188 Y CA 1.759 59.812 58.100 -0.078 0.000 1.147 188 Y CB -0.107 38.201 38.460 -0.253 0.000 0.987 188 Y HN 0.246 nan 8.280 nan 0.000 0.509 189 N N -0.972 117.760 118.700 0.053 0.000 2.244 189 N HA -0.159 4.578 4.740 -0.005 0.000 0.183 189 N C 1.235 176.484 175.510 -0.436 0.000 1.016 189 N CA 1.681 54.611 53.050 -0.199 0.000 0.866 189 N CB -0.349 37.965 38.487 -0.289 0.000 0.980 189 N HN 0.565 nan 8.380 nan 0.000 0.430 190 H N -2.044 117.033 119.070 0.011 0.000 2.885 190 H HA 0.312 4.865 4.556 -0.005 0.000 0.260 190 H C 0.778 176.099 175.328 -0.012 0.000 0.985 190 H CA 0.061 56.114 56.048 0.008 0.000 1.210 190 H CB 0.455 30.247 29.762 0.050 0.000 1.466 190 H HN 0.166 nan 8.280 nan 0.000 0.493 191 C N 1.566 120.903 119.300 0.062 0.000 3.104 191 C HA 0.382 4.839 4.460 -0.005 0.000 0.284 191 C C 0.760 175.697 174.990 -0.088 0.000 1.326 191 C CA -0.303 58.735 59.018 0.034 0.000 1.725 191 C CB 0.078 27.900 27.740 0.137 0.000 2.156 191 C HN -0.033 nan 8.230 nan 0.000 0.638 192 V N 1.332 121.091 119.914 -0.258 0.000 2.540 192 V HA 0.294 4.410 4.120 -0.005 0.000 0.302 192 V C -0.212 175.680 176.094 -0.338 0.000 1.035 192 V CA -0.514 61.544 62.300 -0.404 0.000 0.873 192 V CB 1.885 33.182 31.823 -0.875 0.000 0.992 192 V HN 0.343 nan 8.190 nan 0.000 0.428 193 E N 3.067 123.122 120.200 -0.242 0.000 2.217 193 E HA 0.124 4.471 4.350 -0.005 0.000 0.279 193 E C -0.192 176.262 176.600 -0.244 0.000 1.068 193 E CA -0.351 55.941 56.400 -0.180 0.000 0.882 193 E CB 0.361 29.984 29.700 -0.129 0.000 1.039 193 E HN 0.776 nan 8.360 nan 0.000 0.418 194 H N 3.470 122.365 119.070 -0.293 0.000 2.897 194 H HA 0.184 4.737 4.556 -0.005 0.000 0.347 194 H C 1.227 176.350 175.328 -0.342 0.000 1.068 194 H CA 1.831 57.686 56.048 -0.321 0.000 1.426 194 H CB 0.811 30.451 29.762 -0.204 0.000 1.410 194 H HN 0.775 nan 8.280 nan 0.000 0.597 195 G N 2.430 110.708 108.800 -0.870 0.000 2.900 195 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.223 195 G HA3 -0.411 3.546 3.960 -0.005 0.000 0.223 195 G C 1.439 176.010 174.900 -0.548 0.000 1.293 195 G CA 1.041 45.776 45.100 -0.608 0.000 0.792 195 G HN 1.033 nan 8.290 nan 0.000 0.527 196 S N -0.924 114.525 115.700 -0.417 0.000 2.492 196 S HA 0.311 4.778 4.470 -0.005 0.000 0.218 196 S C 1.319 175.842 174.600 -0.128 0.000 1.016 196 S CA 1.195 59.264 58.200 -0.217 0.000 0.916 196 S CB 0.056 63.187 63.200 -0.115 0.000 0.791 196 S HN 1.518 nan 8.310 nan 0.000 0.513 197 Y N -0.235 119.967 120.300 -0.164 0.000 4.668 197 Y HA -0.181 4.366 4.550 -0.005 0.000 0.234 197 Y C 0.191 175.966 175.900 -0.209 0.000 1.056 197 Y CA 0.166 58.143 58.100 -0.204 0.000 2.025 197 Y CB -2.659 35.705 38.460 -0.159 0.000 1.613 197 Y HN 0.225 nan 8.280 nan 0.000 0.653 198 V N 1.772 121.636 119.914 -0.082 0.000 2.555 198 V HA 0.091 4.208 4.120 -0.005 0.000 0.286 198 V C 0.628 176.655 176.094 -0.112 0.000 1.044 198 V CA -0.500 61.746 62.300 -0.090 0.000 1.026 198 V CB 1.201 32.993 31.823 -0.052 0.000 0.981 198 V HN 0.213 nan 8.190 nan 0.000 0.480 199 L N 6.917 128.075 121.223 -0.108 0.000 2.410 199 L HA 0.244 4.581 4.340 -0.005 0.000 0.273 199 L C 0.408 177.287 176.870 0.016 0.000 1.144 199 L CA 0.574 55.392 54.840 -0.037 0.000 0.863 199 L CB 0.186 42.277 42.059 0.053 0.000 1.140 199 L HN 0.568 nan 8.230 nan 0.000 0.463 200 K N 7.106 127.491 120.400 -0.025 0.000 2.144 200 K HA 0.306 4.623 4.320 -0.005 0.000 0.270 200 K C -1.700 174.860 176.600 -0.067 0.000 1.005 200 K CA -1.366 54.865 56.287 -0.093 0.000 0.932 200 K CB 0.754 33.180 32.500 -0.122 0.000 1.021 200 K HN 0.453 nan 8.250 nan 0.000 0.462 201 P HA -0.012 nan 4.420 nan 0.000 0.236 201 P C 0.026 177.292 177.300 -0.056 0.000 1.177 201 P CA 0.505 63.541 63.100 -0.107 0.000 0.773 201 P CB 0.558 32.045 31.700 -0.355 0.000 0.878 202 G N 0.462 109.065 108.800 -0.328 0.000 2.682 202 G HA2 0.314 4.270 3.960 -0.005 0.000 0.290 202 G HA3 0.314 4.270 3.960 -0.005 0.000 0.290 202 G C -0.337 174.571 174.900 0.012 0.000 1.425 202 G CA -0.348 44.728 45.100 -0.040 0.000 0.807 202 G HN -0.080 nan 8.290 nan 0.000 0.482 203 D N -1.277 119.215 120.400 0.155 0.000 2.347 203 D HA -0.073 4.564 4.640 -0.005 0.000 0.215 203 D C 1.441 177.844 176.300 0.171 0.000 0.976 203 D CA 0.359 54.454 54.000 0.159 0.000 0.884 203 D CB 0.135 41.021 40.800 0.143 0.000 0.915 203 D HN 0.569 nan 8.370 nan 0.000 0.526 204 R N -0.609 120.041 120.500 0.249 0.000 2.565 204 R HA 0.265 4.602 4.340 -0.005 0.000 0.347 204 R C -0.139 176.391 176.300 0.384 0.000 1.010 204 R CA -0.584 55.683 56.100 0.279 0.000 1.126 204 R CB 0.207 30.661 30.300 0.256 0.000 1.331 204 R HN 0.234 nan 8.270 nan 0.000 0.552 205 W N -0.486 120.853 121.300 0.066 0.000 2.989 205 W HA 0.556 5.212 4.660 -0.005 0.000 0.344 205 W C -0.275 176.279 176.519 0.058 0.000 1.233 205 W CA -0.520 56.852 57.345 0.045 0.000 1.187 205 W CB 0.004 29.477 29.460 0.021 0.000 1.443 205 W HN 0.220 nan 8.180 nan 0.000 0.573 206 G N 0.653 109.511 108.800 0.097 0.000 2.741 206 G HA2 0.400 4.356 3.960 -0.005 0.000 0.222 206 G HA3 0.400 4.356 3.960 -0.005 0.000 0.222 206 G C 0.237 175.079 174.900 -0.096 0.000 1.364 206 G CA 1.957 46.983 45.100 -0.123 0.000 0.866 206 G HN 2.870 nan 8.290 nan 0.000 0.555 207 G N -2.549 106.196 108.800 -0.091 0.000 2.178 207 G HA2 0.275 4.232 3.960 -0.005 0.000 0.147 207 G HA3 0.275 4.232 3.960 -0.005 0.000 0.147 207 G C 1.315 176.212 174.900 -0.004 0.000 1.245 207 G CA 0.972 46.042 45.100 -0.050 0.000 1.275 207 G HN 1.976 nan 8.290 nan 0.000 0.491 208 S N 0.843 116.543 115.700 0.000 0.000 2.400 208 S HA -0.124 4.343 4.470 -0.005 0.000 0.232 208 S C 2.630 177.251 174.600 0.036 0.000 1.025 208 S CA 2.727 60.938 58.200 0.019 0.000 0.993 208 S CB -0.418 62.786 63.200 0.007 0.000 0.808 208 S HN 1.563 nan 8.310 nan 0.000 0.478 209 S N -0.257 115.466 115.700 0.037 0.000 2.496 209 S HA 0.211 4.678 4.470 -0.005 0.000 0.224 209 S C 0.394 175.036 174.600 0.070 0.000 0.996 209 S CA 0.139 58.368 58.200 0.047 0.000 0.927 209 S CB 0.211 63.440 63.200 0.048 0.000 0.774 209 S HN 0.294 nan 8.310 nan 0.000 0.524 210 V N 0.296 120.259 119.914 0.081 0.000 2.781 210 V HA 0.571 4.688 4.120 -0.005 0.000 0.289 210 V C -1.041 175.111 176.094 0.097 0.000 1.275 210 V CA 0.204 62.581 62.300 0.128 0.000 0.936 210 V CB 1.425 33.353 31.823 0.174 0.000 1.074 210 V HN 0.418 nan 8.190 nan 0.000 0.444 211 T N 4.588 119.234 114.554 0.153 0.000 2.804 211 T HA 0.570 4.917 4.350 -0.005 0.000 0.290 211 T C -1.548 173.117 174.700 -0.057 0.000 1.099 211 T CA -0.576 61.566 62.100 0.071 0.000 1.011 211 T CB 1.966 70.917 68.868 0.138 0.000 1.291 211 T HN 0.794 nan 8.240 nan 0.000 0.523 212 N N 1.347 119.766 118.700 -0.467 0.000 2.573 212 N HA 0.376 5.113 4.740 -0.005 0.000 0.262 212 N C -2.245 172.625 175.510 -1.066 0.000 1.029 212 N CA -1.899 50.531 53.050 -1.034 0.000 0.882 212 N CB 1.998 39.267 38.487 -2.030 0.000 1.204 212 N HN 0.232 nan 8.380 nan 0.000 0.519 213 P HA -0.169 nan 4.420 nan 0.000 0.217 213 P C 1.333 178.139 177.300 -0.823 0.000 1.148 213 P CA 1.416 63.585 63.100 -1.551 0.000 0.834 213 P CB 0.266 31.401 31.700 -0.941 0.000 0.783 214 S N -2.569 112.841 115.700 -0.483 0.000 2.474 214 S HA -0.173 4.294 4.470 -0.005 0.000 0.235 214 S C 1.595 176.220 174.600 0.041 0.000 0.997 214 S CA 0.851 58.969 58.200 -0.136 0.000 0.949 214 S CB -1.284 61.852 63.200 -0.107 0.000 0.766 214 S HN 0.072 nan 8.310 nan 0.000 0.517 215 Y N 0.787 120.939 120.300 -0.247 0.000 2.517 215 Y HA 0.393 4.940 4.550 -0.005 0.000 0.281 215 Y C 0.434 176.375 175.900 0.068 0.000 1.125 215 Y CA -1.783 56.275 58.100 -0.071 0.000 1.283 215 Y CB -0.724 37.740 38.460 0.007 0.000 1.042 215 Y HN 0.192 nan 8.280 nan 0.000 0.547 216 F N 1.078 121.035 119.950 0.012 0.000 2.557 216 F HA 0.303 4.827 4.527 -0.005 0.000 0.384 216 F C 0.786 176.323 175.800 -0.439 0.000 1.057 216 F CA -1.114 56.840 58.000 -0.077 0.000 1.169 216 F CB -0.333 38.637 39.000 -0.051 0.000 1.070 216 F HN -0.094 nan 8.300 nan 0.000 0.554 217 A N 7.215 129.707 122.820 -0.547 0.000 3.204 217 A HA 0.413 4.730 4.320 -0.005 0.000 0.327 217 A C -1.481 175.253 177.584 -1.416 0.000 0.998 217 A CA -1.058 50.251 52.037 -1.213 0.000 0.891 217 A CB 0.151 18.147 19.000 -1.673 0.000 1.061 217 A HN 0.375 nan 8.150 nan 0.000 0.478 218 P HA -0.248 nan 4.420 nan 0.000 0.216 218 P C 1.573 178.700 177.300 -0.289 0.000 1.150 218 P CA 2.089 64.917 63.100 -0.453 0.000 0.843 218 P CB 0.249 31.808 31.700 -0.235 0.000 0.787 219 A N -0.560 122.154 122.820 -0.177 0.000 1.902 219 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 219 A C 2.433 180.170 177.584 0.254 0.000 1.181 219 A CA 1.181 53.338 52.037 0.200 0.000 0.623 219 A CB -1.828 17.214 19.000 0.069 0.000 0.818 219 A HN 0.241 nan 8.150 nan 0.000 0.443 220 W N -1.100 119.907 121.300 -0.490 0.000 2.354 220 W HA -0.232 4.425 4.660 -0.005 0.000 0.315 220 W C 2.206 178.170 176.519 -0.925 0.000 1.206 220 W CA 1.123 58.080 57.345 -0.646 0.000 1.290 220 W CB -0.606 28.382 29.460 -0.786 0.000 1.152 220 W HN 0.491 nan 8.180 nan 0.000 0.489 221 Y N 0.777 120.815 120.300 -0.437 0.000 2.165 221 Y HA -0.195 4.352 4.550 -0.005 0.000 0.286 221 Y C 2.211 178.015 175.900 -0.160 0.000 1.155 221 Y CA 0.764 58.642 58.100 -0.370 0.000 1.164 221 Y CB -1.510 36.995 38.460 0.074 0.000 0.978 221 Y HN -0.020 nan 8.280 nan 0.000 0.513 222 K N -0.309 120.066 120.400 -0.040 0.000 2.097 222 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 222 K C 2.114 178.675 176.600 -0.066 0.000 1.049 222 K CA 1.427 57.612 56.287 -0.170 0.000 0.933 222 K CB -0.454 31.638 32.500 -0.681 0.000 0.717 222 K HN 0.112 nan 8.250 nan 0.000 0.442 223 V N 0.758 120.683 119.914 0.019 0.000 2.358 223 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 223 V C 2.016 178.188 176.094 0.130 0.000 1.047 223 V CA 1.574 63.921 62.300 0.078 0.000 1.035 223 V CB -0.562 31.267 31.823 0.009 0.000 0.658 223 V HN 0.218 nan 8.190 nan 0.000 0.452 224 Y N 0.748 121.019 120.300 -0.049 0.000 2.128 224 Y HA -0.191 4.356 4.550 -0.005 0.000 0.284 224 Y C 2.598 178.512 175.900 0.023 0.000 1.154 224 Y CA 0.843 58.856 58.100 -0.144 0.000 1.149 224 Y CB -1.579 36.471 38.460 -0.683 0.000 0.976 224 Y HN 0.230 nan 8.280 nan 0.000 0.505 225 A N 0.055 123.027 122.820 0.253 0.000 1.883 225 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 225 A C 2.191 179.871 177.584 0.159 0.000 1.186 225 A CA 1.979 54.167 52.037 0.252 0.000 0.624 225 A CB -0.776 18.346 19.000 0.202 0.000 0.822 225 A HN 0.561 nan 8.150 nan 0.000 0.444 226 Q N -2.438 117.439 119.800 0.128 0.000 2.123 226 Q HA -0.135 4.202 4.340 -0.005 0.000 0.199 226 Q C 2.017 178.091 176.000 0.123 0.000 0.966 226 Q CA 1.517 57.379 55.803 0.099 0.000 0.845 226 Q CB -0.271 28.518 28.738 0.086 0.000 0.907 226 Q HN 0.819 nan 8.270 nan 0.000 0.439 227 Y N 1.291 121.606 120.300 0.025 0.000 2.220 227 Y HA -0.185 4.362 4.550 -0.005 0.000 0.291 227 Y C 2.460 178.370 175.900 0.017 0.000 1.129 227 Y CA 1.836 59.939 58.100 0.005 0.000 1.161 227 Y CB -0.055 38.406 38.460 0.001 0.000 0.997 227 Y HN 0.158 nan 8.280 nan 0.000 0.522 228 T N -4.301 110.305 114.554 0.086 0.000 3.037 228 T HA 0.332 4.678 4.350 -0.005 0.000 0.251 228 T C 1.706 176.412 174.700 0.010 0.000 1.079 228 T CA 0.595 62.697 62.100 0.004 0.000 1.067 228 T CB -0.049 68.892 68.868 0.123 0.000 0.948 228 T HN 0.564 nan 8.240 nan 0.000 0.496 229 G N 1.396 110.221 108.800 0.042 0.000 2.199 229 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.254 229 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.254 229 G C -0.124 174.805 174.900 0.048 0.000 0.982 229 G CA 0.098 45.214 45.100 0.027 0.000 0.632 229 G HN 0.676 nan 8.290 nan 0.000 0.529 230 D N 1.623 122.084 120.400 0.102 0.000 2.402 230 D HA 0.436 5.073 4.640 -0.005 0.000 0.235 230 D C 2.006 178.378 176.300 0.119 0.000 1.226 230 D CA 0.607 54.658 54.000 0.085 0.000 0.918 230 D CB 0.476 41.351 40.800 0.126 0.000 1.043 230 D HN 0.321 nan 8.370 nan 0.000 0.506 231 T N 1.025 115.595 114.554 0.027 0.000 3.113 231 T HA -0.068 4.279 4.350 -0.005 0.000 0.263 231 T C 1.699 176.376 174.700 -0.038 0.000 1.143 231 T CA 0.432 62.543 62.100 0.018 0.000 1.090 231 T CB -0.019 68.839 68.868 -0.016 0.000 0.922 231 T HN 0.300 nan 8.240 nan 0.000 0.521 232 R N -0.204 120.210 120.500 -0.143 0.000 2.152 232 R HA -0.014 4.323 4.340 -0.005 0.000 0.232 232 R C 1.844 178.037 176.300 -0.180 0.000 1.117 232 R CA 1.542 57.496 56.100 -0.243 0.000 0.981 232 R CB -0.407 29.625 30.300 -0.447 0.000 0.870 232 R HN 0.533 nan 8.270 nan 0.000 0.451 233 W N 1.305 122.609 121.300 0.006 0.000 2.392 233 W HA -0.110 4.547 4.660 -0.005 0.000 0.279 233 W C 1.834 178.364 176.519 0.019 0.000 1.225 233 W CA 0.427 57.826 57.345 0.089 0.000 1.233 233 W CB -0.190 29.392 29.460 0.204 0.000 1.122 233 W HN 0.109 nan 8.180 nan 0.000 0.561 234 N N -0.087 118.704 118.700 0.152 0.000 2.244 234 N HA -0.161 4.576 4.740 -0.005 0.000 0.183 234 N C 1.667 177.144 175.510 -0.054 0.000 1.016 234 N CA 1.157 54.234 53.050 0.046 0.000 0.866 234 N CB -0.561 37.918 38.487 -0.014 0.000 0.980 234 N HN 0.290 nan 8.380 nan 0.000 0.430 235 Q N 0.616 120.285 119.800 -0.219 0.000 2.079 235 Q HA -0.006 4.331 4.340 -0.005 0.000 0.200 235 Q C 2.341 178.162 176.000 -0.298 0.000 0.974 235 Q CA 0.670 56.204 55.803 -0.448 0.000 0.840 235 Q CB -0.646 27.376 28.738 -1.193 0.000 0.898 235 Q HN 0.221 nan 8.270 nan 0.000 0.430 236 V N 1.580 121.383 119.914 -0.185 0.000 2.295 236 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 236 V C 2.465 178.548 176.094 -0.018 0.000 1.049 236 V CA 1.795 64.029 62.300 -0.110 0.000 1.024 236 V CB -1.233 30.473 31.823 -0.195 0.000 0.648 236 V HN 0.325 nan 8.190 nan 0.000 0.447 237 A N 0.095 123.008 122.820 0.155 0.000 1.883 237 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 237 A C 2.020 179.666 177.584 0.104 0.000 1.186 237 A CA 2.158 54.322 52.037 0.210 0.000 0.624 237 A CB -0.699 18.432 19.000 0.219 0.000 0.822 237 A HN 0.549 nan 8.150 nan 0.000 0.444 238 D N -0.557 119.890 120.400 0.077 0.000 2.117 238 D HA -0.142 4.495 4.640 -0.005 0.000 0.197 238 D C 1.906 178.240 176.300 0.056 0.000 0.987 238 D CA 1.680 55.739 54.000 0.098 0.000 0.829 238 D CB -0.221 40.586 40.800 0.011 0.000 0.961 238 D HN 0.395 nan 8.370 nan 0.000 0.460 239 K N 0.820 121.204 120.400 -0.027 0.000 2.097 239 K HA -0.074 4.243 4.320 -0.005 0.000 0.206 239 K C 2.016 178.524 176.600 -0.154 0.000 1.049 239 K CA 0.863 57.118 56.287 -0.054 0.000 0.933 239 K CB -0.602 31.873 32.500 -0.043 0.000 0.717 239 K HN 0.114 nan 8.250 nan 0.000 0.442 240 C N -0.104 119.014 119.300 -0.304 0.000 2.432 240 C HA -0.099 4.358 4.460 -0.005 0.000 0.277 240 C C 2.300 177.169 174.990 -0.202 0.000 1.249 240 C CA 0.681 59.322 59.018 -0.629 0.000 1.725 240 C CB -1.094 26.200 27.740 -0.743 0.000 2.028 240 C HN 0.465 nan 8.230 nan 0.000 0.477 241 Y N 1.188 121.487 120.300 -0.002 0.000 2.224 241 Y HA -0.189 4.358 4.550 -0.005 0.000 0.289 241 Y C 2.622 178.554 175.900 0.054 0.000 1.146 241 Y CA 1.520 59.659 58.100 0.065 0.000 1.182 241 Y CB -0.832 37.651 38.460 0.039 0.000 0.983 241 Y HN 0.461 nan 8.280 nan 0.000 0.524 242 Q N -0.272 119.625 119.800 0.161 0.000 2.124 242 Q HA -0.150 4.186 4.340 -0.005 0.000 0.202 242 Q C 2.221 178.283 176.000 0.104 0.000 0.977 242 Q CA 1.698 57.564 55.803 0.106 0.000 0.850 242 Q CB -0.255 28.523 28.738 0.066 0.000 0.901 242 Q HN 0.513 nan 8.270 nan 0.000 0.429 243 I N -0.168 120.463 120.570 0.102 0.000 2.252 243 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 243 I C 2.056 178.276 176.117 0.172 0.000 1.102 243 I CA 0.808 62.198 61.300 0.150 0.000 1.385 243 I CB -0.166 37.962 38.000 0.213 0.000 1.064 243 I HN 0.046 nan 8.210 nan 0.000 0.414 244 V N 0.527 120.558 119.914 0.196 0.000 2.515 244 V HA -0.241 3.876 4.120 -0.005 0.000 0.250 244 V C 2.438 178.588 176.094 0.093 0.000 1.058 244 V CA 1.730 64.102 62.300 0.120 0.000 1.064 244 V CB -0.573 31.339 31.823 0.148 0.000 0.675 244 V HN 0.382 nan 8.190 nan 0.000 0.461 245 E N 0.355 120.624 120.200 0.115 0.000 2.110 245 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 245 E C 2.187 178.812 176.600 0.042 0.000 0.988 245 E CA 1.130 57.574 56.400 0.072 0.000 0.804 245 E CB -0.113 29.632 29.700 0.074 0.000 0.745 245 E HN 0.516 nan 8.360 nan 0.000 0.458 246 E N -0.249 119.994 120.200 0.072 0.000 2.072 246 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 246 E C 2.215 178.881 176.600 0.110 0.000 0.985 246 E CA 0.892 57.343 56.400 0.084 0.000 0.801 246 E CB -0.374 29.412 29.700 0.144 0.000 0.750 246 E HN 0.187 nan 8.360 nan 0.000 0.452 247 V N 1.779 121.775 119.914 0.136 0.000 2.469 247 V HA -0.241 3.876 4.120 -0.005 0.000 0.251 247 V C 2.092 178.218 176.094 0.054 0.000 1.064 247 V CA 1.574 63.970 62.300 0.160 0.000 1.066 247 V CB -0.431 31.408 31.823 0.027 0.000 0.667 247 V HN 0.239 nan 8.190 nan 0.000 0.461 248 K N -0.071 120.316 120.400 -0.021 0.000 2.360 248 K HA -0.157 4.160 4.320 -0.005 0.000 0.201 248 K C 1.986 178.499 176.600 -0.144 0.000 1.046 248 K CA 0.934 57.180 56.287 -0.069 0.000 0.945 248 K CB -0.149 32.322 32.500 -0.049 0.000 0.750 248 K HN 0.486 nan 8.250 nan 0.000 0.464 249 K N -0.393 119.835 120.400 -0.285 0.000 2.296 249 K HA -0.086 4.231 4.320 -0.005 0.000 0.200 249 K C 0.842 177.093 176.600 -0.581 0.000 1.048 249 K CA 1.009 56.986 56.287 -0.516 0.000 0.966 249 K CB 0.172 32.158 32.500 -0.857 0.000 0.754 249 K HN 0.211 nan 8.250 nan 0.000 0.466 250 Y N -0.105 120.207 120.300 0.019 0.000 2.445 250 Y HA 0.066 4.613 4.550 -0.005 0.000 0.247 250 Y C 1.162 177.056 175.900 -0.010 0.000 1.129 250 Y CA -0.390 57.732 58.100 0.037 0.000 1.251 250 Y CB -0.007 38.528 38.460 0.125 0.000 1.176 250 Y HN 0.117 nan 8.280 nan 0.000 0.522 251 N N -0.258 118.462 118.700 0.034 0.000 2.270 251 N HA -0.014 4.723 4.740 -0.005 0.000 0.198 251 N C 0.024 175.477 175.510 -0.097 0.000 1.117 251 N CA 0.423 53.434 53.050 -0.063 0.000 0.845 251 N CB -0.440 37.963 38.487 -0.141 0.000 0.980 251 N HN 0.124 nan 8.380 nan 0.000 0.486 252 N N 0.192 118.857 118.700 -0.058 0.000 2.735 252 N HA -0.174 4.563 4.740 -0.005 0.000 0.248 252 N C 0.771 176.237 175.510 -0.074 0.000 1.083 252 N CA 1.292 54.309 53.050 -0.055 0.000 0.703 252 N CB -1.603 36.861 38.487 -0.040 0.000 1.005 252 N HN 0.734 nan 8.380 nan 0.000 0.550 253 G N -2.171 106.578 108.800 -0.086 0.000 2.166 253 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.260 253 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.260 253 G C 1.012 175.845 174.900 -0.111 0.000 0.986 253 G CA 1.587 46.638 45.100 -0.083 0.000 0.683 253 G HN 1.258 nan 8.290 nan 0.000 0.527 254 T N -3.046 111.393 114.554 -0.191 0.000 3.043 254 T HA 0.372 4.719 4.350 -0.005 0.000 0.263 254 T C 2.575 177.075 174.700 -0.333 0.000 1.094 254 T CA 1.712 63.618 62.100 -0.324 0.000 1.127 254 T CB 0.033 68.477 68.868 -0.707 0.000 0.905 254 T HN 2.176 nan 8.240 nan 0.000 0.490 255 G N 1.210 109.863 108.800 -0.245 0.000 2.176 255 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.253 255 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.253 255 G C -0.027 174.741 174.900 -0.221 0.000 0.979 255 G CA 0.160 45.162 45.100 -0.163 0.000 0.641 255 G HN 0.644 nan 8.290 nan 0.000 0.530 256 L N 0.963 121.944 121.223 -0.404 0.000 2.397 256 L HA 0.588 4.925 4.340 -0.005 0.000 0.271 256 L C 1.071 177.792 176.870 -0.248 0.000 1.148 256 L CA -0.706 53.871 54.840 -0.438 0.000 0.825 256 L CB 1.331 42.954 42.059 -0.726 0.000 1.117 256 L HN 0.264 nan 8.230 nan 0.000 0.456 257 V N 0.882 120.735 119.914 -0.101 0.000 2.815 257 V HA 0.692 4.809 4.120 -0.005 0.000 0.314 257 V C -2.492 173.513 176.094 -0.149 0.000 1.064 257 V CA -2.202 59.955 62.300 -0.239 0.000 0.952 257 V CB 1.542 33.039 31.823 -0.545 0.000 1.020 257 V HN 0.556 nan 8.190 nan 0.000 0.439 258 P HA 0.312 nan 4.420 nan 0.000 0.279 258 P C -0.214 176.943 177.300 -0.238 0.000 1.252 258 P CA -0.096 62.835 63.100 -0.281 0.000 0.811 258 P CB 1.224 32.618 31.700 -0.510 0.000 1.035 259 D N 0.160 120.467 120.400 -0.155 0.000 2.123 259 D HA -0.093 4.544 4.640 -0.005 0.000 0.196 259 D C 0.071 176.004 176.300 -0.612 0.000 0.992 259 D CA 1.855 55.667 54.000 -0.313 0.000 0.833 259 D CB -0.030 40.736 40.800 -0.056 0.000 0.954 259 D HN 0.462 nan 8.370 nan 0.000 0.455 260 W N -0.918 120.344 121.300 -0.064 0.000 3.107 260 W HA 0.425 5.082 4.660 -0.005 0.000 0.331 260 W C -0.445 176.106 176.519 0.054 0.000 1.204 260 W CA -0.896 56.420 57.345 -0.048 0.000 1.184 260 W CB 1.372 30.837 29.460 0.008 0.000 1.421 260 W HN -0.007 nan 8.180 nan 0.000 0.544 261 C N -1.058 118.412 119.300 0.282 0.000 3.295 261 C HA 0.845 5.302 4.460 -0.005 0.000 0.341 261 C C 0.315 175.410 174.990 0.174 0.000 1.418 261 C CA -0.445 58.724 59.018 0.253 0.000 1.240 261 C CB 0.923 28.813 27.740 0.251 0.000 1.562 261 C HN 0.914 nan 8.230 nan 0.000 0.457 262 T N -0.948 113.683 114.554 0.129 0.000 2.810 262 T HA 0.582 4.929 4.350 -0.005 0.000 0.277 262 T C 1.261 176.029 174.700 0.113 0.000 0.973 262 T CA 0.243 62.402 62.100 0.097 0.000 0.949 262 T CB 0.900 69.800 68.868 0.053 0.000 1.075 262 T HN 2.101 nan 8.240 nan 0.000 0.537 263 A N 0.282 123.158 122.820 0.094 0.000 2.172 263 A HA 0.095 4.412 4.320 -0.005 0.000 0.216 263 A C 2.272 179.919 177.584 0.104 0.000 1.154 263 A CA 1.082 53.178 52.037 0.098 0.000 0.701 263 A CB -1.064 17.973 19.000 0.061 0.000 0.789 263 A HN 0.744 nan 8.150 nan 0.000 0.465 264 S N -1.507 114.253 115.700 0.100 0.000 2.575 264 S HA 0.355 4.822 4.470 -0.005 0.000 0.215 264 S C 1.415 176.128 174.600 0.188 0.000 0.966 264 S CA 0.669 58.941 58.200 0.121 0.000 0.911 264 S CB 0.053 63.309 63.200 0.093 0.000 0.780 264 S HN 1.512 nan 8.310 nan 0.000 0.514 265 G N 2.340 111.250 108.800 0.183 0.000 2.148 265 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.254 265 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.254 265 G C 0.275 175.310 174.900 0.225 0.000 0.981 265 G CA 0.524 45.774 45.100 0.250 0.000 0.670 265 G HN 0.687 nan 8.290 nan 0.000 0.528 266 T N -1.836 112.745 114.554 0.046 0.000 2.912 266 T HA 0.693 5.040 4.350 -0.005 0.000 0.280 266 T C -2.658 171.888 174.700 -0.257 0.000 0.989 266 T CA -1.921 60.034 62.100 -0.242 0.000 0.995 266 T CB 2.455 71.163 68.868 -0.267 0.000 1.077 266 T HN -0.002 nan 8.240 nan 0.000 0.531 267 P HA 0.336 nan 4.420 nan 0.000 0.265 267 P C -0.936 176.265 177.300 -0.165 0.000 1.193 267 P CA -0.165 62.596 63.100 -0.565 0.000 0.765 267 P CB 0.161 31.447 31.700 -0.690 0.000 0.823 268 A N 3.187 126.006 122.820 -0.002 0.000 2.301 268 A HA 0.386 4.703 4.320 -0.005 0.000 0.298 268 A C 0.204 177.771 177.584 -0.028 0.000 1.185 268 A CA -0.258 51.791 52.037 0.021 0.000 0.830 268 A CB -0.021 19.044 19.000 0.108 0.000 1.112 268 A HN 0.479 nan 8.150 nan 0.000 0.508 269 S N 1.321 116.994 115.700 -0.044 0.000 2.575 269 S HA 0.346 4.813 4.470 -0.005 0.000 0.295 269 S C 1.467 176.022 174.600 -0.075 0.000 1.267 269 S CA 0.967 59.132 58.200 -0.058 0.000 1.074 269 S CB 0.166 63.336 63.200 -0.050 0.000 0.829 269 S HN 2.187 nan 8.310 nan 0.000 0.497 270 G N 2.269 111.027 108.800 -0.070 0.000 2.166 270 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.260 270 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.260 270 G C -0.132 174.697 174.900 -0.118 0.000 0.986 270 G CA 0.054 45.103 45.100 -0.085 0.000 0.683 270 G HN 0.616 nan 8.290 nan 0.000 0.527 271 Q N -0.138 119.600 119.800 -0.103 0.000 2.377 271 Q HA 0.585 4.921 4.340 -0.005 0.000 0.271 271 Q C 0.116 176.168 176.000 0.087 0.000 1.077 271 Q CA -0.331 55.383 55.803 -0.147 0.000 0.820 271 Q CB 1.802 30.325 28.738 -0.359 0.000 1.347 271 Q HN 0.326 nan 8.270 nan 0.000 0.444 272 S N 0.922 116.747 115.700 0.210 0.000 2.546 272 S HA -0.015 4.452 4.470 -0.005 0.000 0.290 272 S C -0.083 174.735 174.600 0.363 0.000 1.290 272 S CA 0.166 58.536 58.200 0.282 0.000 1.069 272 S CB 0.068 63.449 63.200 0.301 0.000 0.846 272 S HN 0.600 nan 8.310 nan 0.000 0.495 273 Y N 3.443 123.820 120.300 0.129 0.000 2.584 273 Y HA 0.368 4.915 4.550 -0.005 0.000 0.254 273 Y C -0.111 175.843 175.900 0.090 0.000 1.177 273 Y CA -0.755 57.401 58.100 0.093 0.000 1.216 273 Y CB 0.202 38.687 38.460 0.042 0.000 1.172 273 Y HN 0.606 nan 8.280 nan 0.000 0.529 274 D N -0.445 120.031 120.400 0.126 0.000 2.387 274 D HA 0.043 4.680 4.640 -0.005 0.000 0.255 274 D C -1.167 175.209 176.300 0.128 0.000 1.081 274 D CA -0.423 53.640 54.000 0.105 0.000 0.994 274 D CB 0.992 41.889 40.800 0.162 0.000 1.127 274 D HN 0.128 nan 8.370 nan 0.000 0.513 275 Y N 1.416 121.753 120.300 0.061 0.000 2.600 275 Y HA 0.151 4.698 4.550 -0.005 0.000 0.351 275 Y C 0.283 176.359 175.900 0.293 0.000 1.042 275 Y CA 0.473 58.646 58.100 0.123 0.000 1.333 275 Y CB -0.064 38.464 38.460 0.114 0.000 1.172 275 Y HN 0.130 nan 8.280 nan 0.000 0.517 276 K N 2.467 122.934 120.400 0.111 0.000 1.761 276 K HA 0.185 4.502 4.320 -0.005 0.000 0.275 276 K C 0.309 177.028 176.600 0.199 0.000 0.950 276 K CA -0.800 55.675 56.287 0.313 0.000 0.951 276 K CB 0.132 32.845 32.500 0.356 0.000 2.864 276 K HN 0.354 nan 8.250 nan 0.000 1.032 277 Y N 1.849 122.277 120.300 0.214 0.000 2.403 277 Y HA -0.171 4.376 4.550 -0.005 0.000 0.291 277 Y C 1.612 177.489 175.900 -0.040 0.000 1.143 277 Y CA 1.447 59.586 58.100 0.065 0.000 1.257 277 Y CB -0.220 38.288 38.460 0.079 0.000 0.984 277 Y HN 0.496 nan 8.280 nan 0.000 0.550 278 D N -0.683 119.742 120.400 0.041 0.000 2.146 278 D HA -0.037 4.600 4.640 -0.005 0.000 0.209 278 D C 2.318 178.509 176.300 -0.181 0.000 0.973 278 D CA 1.312 55.283 54.000 -0.049 0.000 0.860 278 D CB -0.538 40.142 40.800 -0.200 0.000 1.015 278 D HN 0.159 nan 8.370 nan 0.000 0.465 279 A N 0.119 122.749 122.820 -0.317 0.000 1.986 279 A HA -0.244 4.073 4.320 -0.005 0.000 0.220 279 A C 2.223 179.498 177.584 -0.515 0.000 1.171 279 A CA 2.300 54.081 52.037 -0.428 0.000 0.640 279 A CB -1.269 17.428 19.000 -0.506 0.000 0.811 279 A HN 0.301 nan 8.150 nan 0.000 0.451 280 T N -0.767 113.360 114.554 -0.712 0.000 2.778 280 T HA -0.213 4.134 4.350 -0.005 0.000 0.269 280 T C 1.911 176.472 174.700 -0.230 0.000 1.050 280 T CA 1.927 63.658 62.100 -0.615 0.000 1.137 280 T CB -0.368 67.849 68.868 -1.086 0.000 0.860 280 T HN 0.642 nan 8.240 nan 0.000 0.468 281 R N -0.985 119.434 120.500 -0.135 0.000 2.235 281 R HA 0.005 4.342 4.340 -0.005 0.000 0.213 281 R C 2.038 178.368 176.300 0.051 0.000 1.059 281 R CA 0.870 56.990 56.100 0.033 0.000 0.997 281 R CB -0.383 29.996 30.300 0.131 0.000 0.884 281 R HN 0.514 nan 8.270 nan 0.000 0.462 282 Y N 1.064 121.310 120.300 -0.089 0.000 2.114 282 Y HA -0.203 4.344 4.550 -0.005 0.000 0.282 282 Y C 2.348 178.212 175.900 -0.060 0.000 1.165 282 Y CA 1.807 59.844 58.100 -0.105 0.000 1.148 282 Y CB -0.648 37.761 38.460 -0.085 0.000 0.972 282 Y HN 0.044 nan 8.280 nan 0.000 0.504 283 G N -0.945 107.865 108.800 0.016 0.000 2.432 283 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.219 283 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.219 283 G C 1.380 176.228 174.900 -0.086 0.000 1.135 283 G CA 0.829 45.911 45.100 -0.029 0.000 0.767 283 G HN 0.675 nan 8.290 nan 0.000 0.550 284 W N 1.645 122.797 121.300 -0.247 0.000 2.378 284 W HA 0.038 4.695 4.660 -0.005 0.000 0.313 284 W C 2.681 178.931 176.519 -0.448 0.000 1.197 284 W CA 1.201 58.360 57.345 -0.309 0.000 1.304 284 W CB -0.364 28.921 29.460 -0.292 0.000 1.148 284 W HN 0.067 nan 8.180 nan 0.000 0.494 285 R N -0.377 119.587 120.500 -0.894 0.000 2.096 285 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 285 R C 2.063 177.837 176.300 -0.877 0.000 1.127 285 R CA 2.069 57.441 56.100 -1.214 0.000 0.968 285 R CB -0.909 28.716 30.300 -1.124 0.000 0.861 285 R HN 0.200 nan 8.270 nan 0.000 0.440 286 T N 0.822 114.938 114.554 -0.730 0.000 2.812 286 T HA -0.031 4.316 4.350 -0.005 0.000 0.264 286 T C 2.016 176.527 174.700 -0.315 0.000 1.042 286 T CA 1.142 62.917 62.100 -0.542 0.000 1.140 286 T CB -0.169 68.278 68.868 -0.701 0.000 0.870 286 T HN 0.333 nan 8.240 nan 0.000 0.445 287 A N 1.332 123.980 122.820 -0.288 0.000 1.908 287 A HA -0.075 4.242 4.320 -0.005 0.000 0.218 287 A C 2.558 180.019 177.584 -0.206 0.000 1.181 287 A CA 1.394 53.370 52.037 -0.103 0.000 0.627 287 A CB -1.155 17.885 19.000 0.067 0.000 0.818 287 A HN 0.349 nan 8.150 nan 0.000 0.445 288 V N 0.602 120.134 119.914 -0.636 0.000 2.392 288 V HA -0.270 3.846 4.120 -0.005 0.000 0.249 288 V C 2.337 178.064 176.094 -0.612 0.000 1.059 288 V CA 2.407 64.170 62.300 -0.895 0.000 1.051 288 V CB -0.827 30.320 31.823 -1.127 0.000 0.658 288 V HN 0.637 nan 8.190 nan 0.000 0.455 289 D N -1.083 119.129 120.400 -0.312 0.000 2.144 289 D HA -0.218 4.419 4.640 -0.005 0.000 0.199 289 D C 1.937 178.281 176.300 0.075 0.000 0.984 289 D CA 1.253 55.249 54.000 -0.006 0.000 0.834 289 D CB -0.143 40.703 40.800 0.077 0.000 0.955 289 D HN 0.556 nan 8.370 nan 0.000 0.465 290 Y N 0.716 120.976 120.300 -0.065 0.000 2.184 290 Y HA -0.098 4.449 4.550 -0.005 0.000 0.290 290 Y C 2.478 178.389 175.900 0.018 0.000 1.129 290 Y CA 1.782 59.858 58.100 -0.038 0.000 1.144 290 Y CB -0.479 37.976 38.460 -0.009 0.000 0.995 290 Y HN -0.114 nan 8.280 nan 0.000 0.513 291 S N -0.433 115.223 115.700 -0.075 0.000 2.356 291 S HA -0.199 4.268 4.470 -0.005 0.000 0.223 291 S C 1.572 176.212 174.600 0.066 0.000 1.032 291 S CA 1.589 59.742 58.200 -0.079 0.000 1.005 291 S CB -0.559 62.509 63.200 -0.221 0.000 0.867 291 S HN 0.617 nan 8.310 nan 0.000 0.449 292 W N 0.089 121.199 121.300 -0.316 0.000 2.481 292 W HA 0.303 4.960 4.660 -0.005 0.000 0.293 292 W C 1.326 177.450 176.519 -0.658 0.000 1.201 292 W CA -0.078 56.929 57.345 -0.563 0.000 1.328 292 W CB -0.937 27.979 29.460 -0.906 0.000 1.112 292 W HN 0.275 nan 8.180 nan 0.000 0.546 293 F N -0.864 119.172 119.950 0.144 0.000 2.728 293 F HA 0.409 4.933 4.527 -0.005 0.000 0.314 293 F C 1.882 177.385 175.800 -0.494 0.000 1.094 293 F CA 0.282 58.266 58.000 -0.026 0.000 1.217 293 F CB -0.327 38.679 39.000 0.011 0.000 1.056 293 F HN -0.016 nan 8.300 nan 0.000 0.577 294 G N 1.054 109.377 108.800 -0.794 0.000 2.179 294 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.257 294 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.257 294 G C 0.013 174.650 174.900 -0.440 0.000 1.010 294 G CA 0.305 44.570 45.100 -1.392 0.000 0.736 294 G HN 0.341 nan 8.290 nan 0.000 0.513 295 D N 0.125 120.451 120.400 -0.123 0.000 2.412 295 D HA 0.122 4.759 4.640 -0.005 0.000 0.257 295 D C 1.657 177.969 176.300 0.020 0.000 1.217 295 D CA -0.070 53.903 54.000 -0.044 0.000 0.897 295 D CB 0.634 41.421 40.800 -0.021 0.000 1.132 295 D HN 0.294 nan 8.370 nan 0.000 0.493 296 Q N 3.630 123.405 119.800 -0.042 0.000 2.291 296 Q HA -0.113 4.224 4.340 -0.005 0.000 0.205 296 Q C 1.808 177.742 176.000 -0.111 0.000 0.970 296 Q CA 0.886 56.669 55.803 -0.032 0.000 0.876 296 Q CB 0.033 28.752 28.738 -0.033 0.000 0.935 296 Q HN 0.558 nan 8.270 nan 0.000 0.455 297 R N 0.289 120.639 120.500 -0.249 0.000 2.092 297 R HA -0.001 4.336 4.340 -0.005 0.000 0.231 297 R C 2.267 178.452 176.300 -0.191 0.000 1.119 297 R CA 1.054 56.946 56.100 -0.347 0.000 0.970 297 R CB -0.337 29.463 30.300 -0.833 0.000 0.864 297 R HN 0.191 nan 8.270 nan 0.000 0.440 298 A N 1.762 124.504 122.820 -0.130 0.000 1.873 298 A HA -0.215 4.102 4.320 -0.005 0.000 0.215 298 A C 2.091 179.673 177.584 -0.003 0.000 1.186 298 A CA 1.564 53.653 52.037 0.088 0.000 0.616 298 A CB -0.377 18.717 19.000 0.157 0.000 0.823 298 A HN 0.237 nan 8.150 nan 0.000 0.442 299 K N -0.238 120.098 120.400 -0.108 0.000 2.026 299 K HA -0.100 4.217 4.320 -0.005 0.000 0.208 299 K C 2.126 178.650 176.600 -0.128 0.000 1.048 299 K CA 1.405 57.516 56.287 -0.293 0.000 0.929 299 K CB -0.385 31.803 32.500 -0.520 0.000 0.713 299 K HN 0.336 nan 8.250 nan 0.000 0.439 300 A N 1.438 124.215 122.820 -0.071 0.000 1.883 300 A HA -0.216 4.100 4.320 -0.005 0.000 0.217 300 A C 1.819 179.409 177.584 0.011 0.000 1.186 300 A CA 2.012 54.032 52.037 -0.027 0.000 0.624 300 A CB -0.755 18.230 19.000 -0.025 0.000 0.822 300 A HN 0.428 nan 8.150 nan 0.000 0.444 301 N N -0.306 118.427 118.700 0.055 0.000 2.142 301 N HA -0.111 4.626 4.740 -0.005 0.000 0.186 301 N C 1.648 177.223 175.510 0.109 0.000 1.023 301 N CA 1.633 54.758 53.050 0.124 0.000 0.852 301 N CB -0.896 37.749 38.487 0.263 0.000 0.998 301 N HN 0.523 nan 8.380 nan 0.000 0.424 302 C N 0.761 120.102 119.300 0.067 0.000 2.457 302 C HA -0.005 4.452 4.460 -0.005 0.000 0.278 302 C C 2.136 177.161 174.990 0.058 0.000 1.309 302 C CA 0.160 59.216 59.018 0.064 0.000 1.735 302 C CB -0.742 27.014 27.740 0.026 0.000 1.992 302 C HN 0.404 nan 8.230 nan 0.000 0.493 303 D N 0.511 120.926 120.400 0.025 0.000 2.144 303 D HA -0.111 4.526 4.640 -0.005 0.000 0.199 303 D C 2.151 178.419 176.300 -0.053 0.000 0.984 303 D CA 1.192 55.213 54.000 0.035 0.000 0.834 303 D CB -0.354 40.476 40.800 0.050 0.000 0.955 303 D HN 0.454 nan 8.370 nan 0.000 0.465 304 M N -0.332 119.250 119.600 -0.030 0.000 2.086 304 M HA -0.147 4.330 4.480 -0.005 0.000 0.261 304 M C 2.091 178.358 176.300 -0.055 0.000 1.067 304 M CA 0.876 56.139 55.300 -0.062 0.000 1.116 304 M CB -0.129 32.450 32.600 -0.035 0.000 1.348 304 M HN 0.042 nan 8.290 nan 0.000 0.407 305 L N -0.065 121.170 121.223 0.022 0.000 2.017 305 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 305 L C 2.286 179.293 176.870 0.228 0.000 1.073 305 L CA 1.964 56.865 54.840 0.102 0.000 0.745 305 L CB -0.811 41.364 42.059 0.194 0.000 0.894 305 L HN 0.244 nan 8.230 nan 0.000 0.432 306 T N -0.768 113.887 114.554 0.169 0.000 2.746 306 T HA -0.239 4.108 4.350 -0.005 0.000 0.267 306 T C 1.900 176.628 174.700 0.047 0.000 1.039 306 T CA 1.696 63.946 62.100 0.249 0.000 1.142 306 T CB -0.210 68.812 68.868 0.256 0.000 0.866 306 T HN 0.308 nan 8.240 nan 0.000 0.444 307 K N 0.141 120.281 120.400 -0.434 0.000 2.057 307 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 307 K C 2.043 178.466 176.600 -0.294 0.000 1.049 307 K CA 1.183 57.020 56.287 -0.750 0.000 0.931 307 K CB -0.317 31.705 32.500 -0.797 0.000 0.714 307 K HN 0.314 nan 8.250 nan 0.000 0.440 308 F N 0.617 120.376 119.950 -0.318 0.000 2.069 308 F HA -0.184 4.339 4.527 -0.005 0.000 0.298 308 F C 1.511 177.074 175.800 -0.394 0.000 1.113 308 F CA 1.547 59.307 58.000 -0.401 0.000 1.214 308 F CB -0.401 38.243 39.000 -0.592 0.000 0.978 308 F HN -0.037 nan 8.300 nan 0.000 0.474 309 F N 0.593 120.458 119.950 -0.142 0.000 2.365 309 F HA 0.009 4.533 4.527 -0.005 0.000 0.300 309 F C 2.487 178.220 175.800 -0.112 0.000 1.090 309 F CA 0.853 58.786 58.000 -0.111 0.000 1.408 309 F CB -1.308 37.813 39.000 0.202 0.000 1.060 309 F HN 0.097 nan 8.300 nan 0.000 0.534 310 A N 0.175 122.917 122.820 -0.131 0.000 2.067 310 A HA -0.155 4.162 4.320 -0.005 0.000 0.219 310 A C 2.304 179.647 177.584 -0.400 0.000 1.158 310 A CA 1.023 52.689 52.037 -0.618 0.000 0.661 310 A CB -0.536 18.180 19.000 -0.472 0.000 0.801 310 A HN 0.315 nan 8.150 nan 0.000 0.452 311 R N -0.118 120.183 120.500 -0.332 0.000 2.080 311 R HA -0.128 4.209 4.340 -0.005 0.000 0.236 311 R C 0.996 177.176 176.300 -0.200 0.000 1.137 311 R CA 1.674 57.608 56.100 -0.277 0.000 0.943 311 R CB -0.318 29.763 30.300 -0.365 0.000 0.846 311 R HN 0.421 nan 8.270 nan 0.000 0.431 312 D N -1.034 119.263 120.400 -0.173 0.000 2.354 312 D HA 0.148 4.785 4.640 -0.005 0.000 0.209 312 D C 0.843 177.144 176.300 0.002 0.000 1.015 312 D CA 0.927 54.888 54.000 -0.064 0.000 0.867 312 D CB 0.633 41.426 40.800 -0.011 0.000 0.933 312 D HN 0.373 nan 8.370 nan 0.000 0.520 313 G N 0.513 109.322 108.800 0.016 0.000 2.756 313 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.678 313 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.678 313 G C 0.918 176.026 174.900 0.347 0.000 1.349 313 G CA -0.140 45.048 45.100 0.147 0.000 0.847 313 G HN 0.255 nan 8.290 nan 0.000 0.548 314 A N -0.353 122.729 122.820 0.437 0.000 1.933 314 A HA 0.022 4.339 4.320 -0.005 0.000 0.218 314 A C 2.299 180.042 177.584 0.265 0.000 1.175 314 A CA 2.335 54.566 52.037 0.323 0.000 0.628 314 A CB -0.334 18.800 19.000 0.223 0.000 0.814 314 A HN 0.652 nan 8.150 nan 0.000 0.444 315 K N -0.587 119.891 120.400 0.130 0.000 2.288 315 K HA -0.038 4.278 4.320 -0.005 0.000 0.201 315 K C 1.804 178.276 176.600 -0.213 0.000 1.048 315 K CA 1.014 57.239 56.287 -0.102 0.000 0.956 315 K CB -0.481 31.963 32.500 -0.092 0.000 0.746 315 K HN 0.462 nan 8.250 nan 0.000 0.461 316 G N 1.154 109.971 108.800 0.028 0.000 2.813 316 G HA2 0.025 3.982 3.960 -0.005 0.000 0.209 316 G HA3 0.025 3.982 3.960 -0.005 0.000 0.209 316 G C 0.684 175.716 174.900 0.221 0.000 1.150 316 G CA -0.329 44.812 45.100 0.068 0.000 0.785 316 G HN 0.133 nan 8.290 nan 0.000 0.535 317 I N 1.931 122.719 120.570 0.363 0.000 2.668 317 I HA 0.123 4.289 4.170 -0.005 0.000 0.285 317 I C 0.667 177.036 176.117 0.420 0.000 1.168 317 I CA -0.200 61.389 61.300 0.482 0.000 1.424 317 I CB 0.770 38.980 38.000 0.351 0.000 1.377 317 I HN -0.045 nan 8.210 nan 0.000 0.560 318 V N 2.701 122.793 119.914 0.296 0.000 3.166 318 V HA 0.483 4.600 4.120 -0.005 0.000 0.317 318 V C 0.099 175.936 176.094 -0.428 0.000 1.136 318 V CA -0.813 61.453 62.300 -0.057 0.000 1.035 318 V CB 1.877 33.589 31.823 -0.186 0.000 1.110 318 V HN 0.756 nan 8.190 nan 0.000 0.450 319 D N -0.020 119.965 120.400 -0.691 0.000 2.706 319 D HA 0.472 5.109 4.640 -0.005 0.000 0.236 319 D C 0.292 176.072 176.300 -0.867 0.000 1.231 319 D CA 0.426 53.534 54.000 -1.488 0.000 0.828 319 D CB 0.123 40.414 40.800 -0.848 0.000 1.015 319 D HN 1.366 nan 8.370 nan 0.000 0.484 320 G N -0.057 108.425 108.800 -0.530 0.000 2.174 320 G HA2 0.394 4.351 3.960 -0.005 0.000 0.312 320 G HA3 0.394 4.351 3.960 -0.005 0.000 0.312 320 G C -1.982 172.796 174.900 -0.203 0.000 1.663 320 G CA -0.966 44.062 45.100 -0.120 0.000 0.920 320 G HN 0.045 nan 8.290 nan 0.000 0.664 321 Y N 0.306 120.724 120.300 0.197 0.000 2.562 321 Y HA 0.715 5.262 4.550 -0.005 0.000 0.345 321 Y C 0.867 176.821 175.900 0.091 0.000 1.045 321 Y CA -0.583 57.592 58.100 0.126 0.000 1.028 321 Y CB 2.254 40.758 38.460 0.072 0.000 1.297 321 Y HN 0.777 nan 8.280 nan 0.000 0.463 322 T N -1.079 113.594 114.554 0.198 0.000 2.828 322 T HA 0.261 4.608 4.350 -0.005 0.000 0.290 322 T C 1.207 175.915 174.700 0.012 0.000 1.019 322 T CA -0.431 61.731 62.100 0.104 0.000 1.031 322 T CB 0.513 69.432 68.868 0.085 0.000 1.001 322 T HN 0.716 nan 8.240 nan 0.000 0.531 323 I N -1.532 118.999 120.570 -0.065 0.000 2.830 323 I HA -0.014 4.153 4.170 -0.005 0.000 0.263 323 I C 1.750 177.743 176.117 -0.208 0.000 1.230 323 I CA 0.645 61.834 61.300 -0.185 0.000 1.480 323 I CB -0.639 37.208 38.000 -0.255 0.000 1.095 323 I HN 0.468 nan 8.210 nan 0.000 0.455 324 Q N 1.791 121.529 119.800 -0.103 0.000 2.444 324 Q HA 0.261 4.598 4.340 -0.005 0.000 0.206 324 Q C 1.553 177.491 176.000 -0.104 0.000 0.948 324 Q CA 0.932 56.684 55.803 -0.085 0.000 0.946 324 Q CB 0.551 29.289 28.738 -0.000 0.000 1.027 324 Q HN 0.757 nan 8.270 nan 0.000 0.513 325 G N -1.072 107.643 108.800 -0.141 0.000 2.201 325 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.212 325 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.212 325 G C 0.167 175.229 174.900 0.270 0.000 0.994 325 G CA -0.050 45.031 45.100 -0.031 0.000 0.644 325 G HN 0.223 nan 8.290 nan 0.000 0.508 326 S N 1.511 117.318 115.700 0.179 0.000 2.531 326 S HA 0.406 4.873 4.470 -0.005 0.000 0.279 326 S C 0.537 175.239 174.600 0.170 0.000 1.305 326 S CA -0.109 58.191 58.200 0.166 0.000 1.058 326 S CB 1.009 64.266 63.200 0.094 0.000 0.899 326 S HN 0.419 nan 8.310 nan 0.000 0.493 327 K N 2.698 123.154 120.400 0.094 0.000 2.416 327 K HA 0.159 4.476 4.320 -0.005 0.000 0.283 327 K C 0.933 177.480 176.600 -0.088 0.000 1.037 327 K CA 0.086 56.299 56.287 -0.123 0.000 0.995 327 K CB 0.213 32.632 32.500 -0.135 0.000 0.938 327 K HN 0.661 nan 8.250 nan 0.000 0.475 328 I N -1.959 118.534 120.570 -0.128 0.000 4.240 328 I HA 0.221 4.387 4.170 -0.005 0.000 0.331 328 I C 0.117 176.196 176.117 -0.064 0.000 1.381 328 I CA -0.327 60.943 61.300 -0.051 0.000 1.136 328 I CB 1.072 39.079 38.000 0.011 0.000 1.137 328 I HN 0.237 nan 8.210 nan 0.000 0.411 329 S N 0.805 116.423 115.700 -0.135 0.000 2.570 329 S HA 0.503 4.970 4.470 -0.005 0.000 0.270 329 S C -0.896 173.612 174.600 -0.153 0.000 1.149 329 S CA -0.538 57.597 58.200 -0.109 0.000 0.837 329 S CB 1.681 64.831 63.200 -0.083 0.000 1.124 329 S HN 0.390 nan 8.310 nan 0.000 0.465 330 N N 1.417 120.061 118.700 -0.093 0.000 2.377 330 N HA 0.296 5.033 4.740 -0.005 0.000 0.259 330 N C -1.170 174.320 175.510 -0.033 0.000 1.332 330 N CA -0.395 52.609 53.050 -0.077 0.000 0.877 330 N CB 0.462 38.920 38.487 -0.049 0.000 1.299 330 N HN 0.366 nan 8.380 nan 0.000 0.501 331 N N 0.648 119.327 118.700 -0.035 0.000 2.498 331 N HA 0.063 4.800 4.740 -0.005 0.000 0.287 331 N C -0.933 174.611 175.510 0.057 0.000 1.097 331 N CA -0.105 52.959 53.050 0.024 0.000 0.973 331 N CB 1.026 39.535 38.487 0.037 0.000 1.153 331 N HN 0.277 nan 8.380 nan 0.000 0.472 332 H N 1.323 120.394 119.070 0.002 0.000 2.661 332 H HA 0.321 4.874 4.556 -0.005 0.000 0.290 332 H C -0.797 174.566 175.328 0.059 0.000 1.082 332 H CA -0.588 55.475 56.048 0.025 0.000 1.234 332 H CB -0.057 29.725 29.762 0.034 0.000 1.387 332 H HN 0.667 nan 8.280 nan 0.000 0.476 333 N N 2.203 120.848 118.700 -0.092 0.000 2.831 333 N HA 0.349 5.086 4.740 -0.005 0.000 0.276 333 N C 0.405 175.889 175.510 -0.045 0.000 1.416 333 N CA -0.381 52.655 53.050 -0.023 0.000 0.799 333 N CB 0.615 39.174 38.487 0.119 0.000 1.554 333 N HN 0.317 nan 8.380 nan 0.000 0.541 334 A N -0.299 122.515 122.820 -0.009 0.000 2.070 334 A HA -0.037 4.280 4.320 -0.005 0.000 0.220 334 A C 1.579 179.108 177.584 -0.091 0.000 1.159 334 A CA 1.445 53.445 52.037 -0.062 0.000 0.656 334 A CB -1.122 17.847 19.000 -0.051 0.000 0.800 334 A HN 0.625 nan 8.150 nan 0.000 0.453 335 S N -1.291 114.413 115.700 0.007 0.000 2.474 335 S HA 0.009 4.476 4.470 -0.005 0.000 0.235 335 S C 0.949 175.284 174.600 -0.442 0.000 0.997 335 S CA 1.020 59.120 58.200 -0.166 0.000 0.949 335 S CB -0.327 62.900 63.200 0.044 0.000 0.766 335 S HN 0.625 nan 8.310 nan 0.000 0.517 336 F N -0.327 119.509 119.950 -0.190 0.000 2.724 336 F HA 0.449 4.972 4.527 -0.005 0.000 0.306 336 F C 1.462 177.143 175.800 -0.199 0.000 1.100 336 F CA -0.454 57.450 58.000 -0.160 0.000 1.255 336 F CB -0.110 38.844 39.000 -0.077 0.000 1.072 336 F HN 0.111 nan 8.300 nan 0.000 0.589 337 I N -0.399 120.120 120.570 -0.085 0.000 2.270 337 I HA -0.021 4.146 4.170 -0.005 0.000 0.239 337 I C 2.766 178.783 176.117 -0.167 0.000 1.080 337 I CA 1.314 62.529 61.300 -0.141 0.000 1.383 337 I CB -1.118 36.783 38.000 -0.166 0.000 1.097 337 I HN 0.131 nan 8.210 nan 0.000 0.420 338 G N 1.983 110.670 108.800 -0.188 0.000 2.476 338 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.218 338 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.218 338 G C -0.647 174.158 174.900 -0.159 0.000 1.164 338 G CA 0.958 45.943 45.100 -0.191 0.000 0.768 338 G HN 0.297 nan 8.290 nan 0.000 0.560 339 P HA -0.017 nan 4.420 nan 0.000 0.218 339 P C 2.033 179.311 177.300 -0.036 0.000 1.149 339 P CA 0.643 63.694 63.100 -0.082 0.000 0.817 339 P CB -0.002 31.627 31.700 -0.118 0.000 0.785 340 V N -0.072 119.767 119.914 -0.124 0.000 2.453 340 V HA -0.181 3.936 4.120 -0.005 0.000 0.247 340 V C 2.425 178.463 176.094 -0.093 0.000 1.048 340 V CA 2.028 64.237 62.300 -0.151 0.000 1.049 340 V CB -1.686 29.896 31.823 -0.401 0.000 0.672 340 V HN 0.087 nan 8.190 nan 0.000 0.457 341 A N 0.220 122.976 122.820 -0.108 0.000 1.933 341 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 341 A C 2.425 180.022 177.584 0.022 0.000 1.175 341 A CA 2.056 54.046 52.037 -0.078 0.000 0.628 341 A CB -0.711 18.249 19.000 -0.067 0.000 0.814 341 A HN 0.551 nan 8.150 nan 0.000 0.444 342 A N -0.098 122.781 122.820 0.098 0.000 1.877 342 A HA 0.163 4.480 4.320 -0.005 0.000 0.216 342 A C 2.502 180.242 177.584 0.260 0.000 1.186 342 A CA 2.053 54.273 52.037 0.304 0.000 0.620 342 A CB -1.033 18.206 19.000 0.398 0.000 0.822 342 A HN 1.089 nan 8.150 nan 0.000 0.443 343 A N 0.343 123.249 122.820 0.144 0.000 1.972 343 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 343 A C 2.410 180.067 177.584 0.121 0.000 1.169 343 A CA 2.173 54.282 52.037 0.120 0.000 0.635 343 A CB -0.942 18.129 19.000 0.118 0.000 0.810 343 A HN 1.078 nan 8.150 nan 0.000 0.446 344 S N -0.879 114.878 115.700 0.094 0.000 2.507 344 S HA -0.088 4.378 4.470 -0.005 0.000 0.235 344 S C 1.767 176.428 174.600 0.101 0.000 0.988 344 S CA 1.208 59.467 58.200 0.098 0.000 0.944 344 S CB -0.484 62.714 63.200 -0.004 0.000 0.762 344 S HN 0.400 nan 8.310 nan 0.000 0.526 345 M N 2.622 122.286 119.600 0.108 0.000 2.279 345 M HA -0.059 4.418 4.480 -0.005 0.000 0.264 345 M C 2.407 178.803 176.300 0.161 0.000 1.062 345 M CA 1.843 57.214 55.300 0.118 0.000 1.099 345 M CB -1.943 30.729 32.600 0.121 0.000 1.394 345 M HN 0.742 nan 8.290 nan 0.000 0.426 346 T N -2.609 112.002 114.554 0.096 0.000 3.113 346 T HA 0.171 4.518 4.350 -0.005 0.000 0.263 346 T C 1.342 175.995 174.700 -0.079 0.000 1.143 346 T CA 1.050 63.082 62.100 -0.114 0.000 1.090 346 T CB -0.331 68.337 68.868 -0.333 0.000 0.922 346 T HN 0.608 nan 8.240 nan 0.000 0.521 347 G N 0.278 109.113 108.800 0.057 0.000 2.135 347 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.183 347 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.183 347 G C 0.186 175.141 174.900 0.091 0.000 1.004 347 G CA 0.287 45.430 45.100 0.072 0.000 0.677 347 G HN 0.543 nan 8.290 nan 0.000 0.512 348 Y N 1.217 121.546 120.300 0.047 0.000 2.145 348 Y HA 0.233 4.780 4.550 -0.005 0.000 0.286 348 Y C 0.732 176.685 175.900 0.088 0.000 1.145 348 Y CA 2.021 60.161 58.100 0.066 0.000 1.148 348 Y CB 0.554 39.074 38.460 0.101 0.000 0.981 348 Y HN 0.252 nan 8.280 nan 0.000 0.507 349 D N -0.877 119.446 120.400 -0.129 0.000 2.452 349 D HA 0.123 4.760 4.640 -0.005 0.000 0.226 349 D C 0.108 176.442 176.300 0.057 0.000 1.366 349 D CA -0.201 53.691 54.000 -0.181 0.000 0.986 349 D CB 0.364 40.975 40.800 -0.316 0.000 1.420 349 D HN 0.274 nan 8.370 nan 0.000 0.583 350 L N 2.750 123.987 121.223 0.023 0.000 2.275 350 L HA -0.020 4.317 4.340 -0.005 0.000 0.215 350 L C 2.183 179.089 176.870 0.060 0.000 1.119 350 L CA 0.491 55.358 54.840 0.045 0.000 0.790 350 L CB -0.215 41.859 42.059 0.024 0.000 0.919 350 L HN 0.468 nan 8.230 nan 0.000 0.443 351 N N 0.500 119.243 118.700 0.072 0.000 2.171 351 N HA -0.212 4.525 4.740 -0.005 0.000 0.184 351 N C 2.015 177.634 175.510 0.182 0.000 1.021 351 N CA 0.982 54.089 53.050 0.095 0.000 0.854 351 N CB 0.023 38.553 38.487 0.071 0.000 0.994 351 N HN 0.206 nan 8.380 nan 0.000 0.426 352 F N 2.221 122.196 119.950 0.043 0.000 2.216 352 F HA 0.078 4.602 4.527 -0.005 0.000 0.300 352 F C 2.315 178.174 175.800 0.099 0.000 1.085 352 F CA 0.952 59.003 58.000 0.085 0.000 1.326 352 F CB -0.817 38.262 39.000 0.133 0.000 1.027 352 F HN 0.087 nan 8.300 nan 0.000 0.497 353 A N 0.596 123.431 122.820 0.027 0.000 1.902 353 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 353 A C 2.293 179.862 177.584 -0.024 0.000 1.181 353 A CA 1.587 53.581 52.037 -0.071 0.000 0.623 353 A CB -0.540 18.464 19.000 0.007 0.000 0.818 353 A HN 0.244 nan 8.150 nan 0.000 0.443 354 K N 0.186 120.608 120.400 0.037 0.000 2.057 354 K HA -0.129 4.188 4.320 -0.005 0.000 0.207 354 K C 1.752 178.419 176.600 0.113 0.000 1.049 354 K CA 1.602 57.937 56.287 0.080 0.000 0.931 354 K CB -0.511 32.028 32.500 0.065 0.000 0.714 354 K HN 0.724 nan 8.250 nan 0.000 0.440 355 E N 0.708 120.958 120.200 0.084 0.000 2.110 355 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 355 E C 2.168 178.776 176.600 0.014 0.000 0.988 355 E CA 0.708 57.162 56.400 0.090 0.000 0.804 355 E CB -0.131 29.677 29.700 0.180 0.000 0.745 355 E HN 0.170 nan 8.360 nan 0.000 0.458 356 L N 0.064 121.216 121.223 -0.118 0.000 2.093 356 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 356 L C 2.518 179.346 176.870 -0.069 0.000 1.085 356 L CA 1.035 55.771 54.840 -0.173 0.000 0.755 356 L CB -0.443 41.395 42.059 -0.368 0.000 0.904 356 L HN 0.195 nan 8.230 nan 0.000 0.435 357 Y N 1.146 121.388 120.300 -0.097 0.000 2.097 357 Y HA -0.288 4.259 4.550 -0.005 0.000 0.282 357 Y C 2.742 178.620 175.900 -0.036 0.000 1.152 357 Y CA 1.567 59.629 58.100 -0.063 0.000 1.136 357 Y CB -0.228 38.203 38.460 -0.049 0.000 0.975 357 Y HN -0.037 nan 8.280 nan 0.000 0.498 358 R N -0.196 120.252 120.500 -0.088 0.000 2.091 358 R HA -0.211 4.126 4.340 -0.005 0.000 0.238 358 R C 2.204 178.415 176.300 -0.149 0.000 1.136 358 R CA 1.721 57.740 56.100 -0.136 0.000 0.959 358 R CB -0.388 29.933 30.300 0.036 0.000 0.856 358 R HN 0.313 nan 8.270 nan 0.000 0.437 359 E N 0.028 120.180 120.200 -0.079 0.000 2.106 359 E HA -0.115 4.231 4.350 -0.005 0.000 0.192 359 E C 1.673 178.212 176.600 -0.102 0.000 0.984 359 E CA 1.676 58.055 56.400 -0.036 0.000 0.806 359 E CB -0.057 29.665 29.700 0.037 0.000 0.750 359 E HN 0.181 nan 8.360 nan 0.000 0.458 360 T N -0.371 114.079 114.554 -0.174 0.000 2.746 360 T HA -0.122 4.225 4.350 -0.005 0.000 0.267 360 T C 1.858 176.432 174.700 -0.210 0.000 1.039 360 T CA 1.406 63.389 62.100 -0.196 0.000 1.142 360 T CB -0.294 68.448 68.868 -0.210 0.000 0.866 360 T HN 0.012 nan 8.240 nan 0.000 0.444 361 V N 1.582 121.314 119.914 -0.303 0.000 2.358 361 V HA -0.105 4.012 4.120 -0.005 0.000 0.246 361 V C 2.874 178.892 176.094 -0.126 0.000 1.047 361 V CA 1.553 63.708 62.300 -0.241 0.000 1.035 361 V CB -1.148 30.472 31.823 -0.338 0.000 0.658 361 V HN 0.518 nan 8.190 nan 0.000 0.452 362 A N -0.369 122.388 122.820 -0.105 0.000 1.933 362 A HA -0.042 4.275 4.320 -0.005 0.000 0.218 362 A C 1.314 178.890 177.584 -0.014 0.000 1.175 362 A CA 1.057 53.070 52.037 -0.039 0.000 0.628 362 A CB -0.350 18.644 19.000 -0.010 0.000 0.814 362 A HN 0.360 nan 8.150 nan 0.000 0.444 363 V N 0.929 120.825 119.914 -0.031 0.000 2.348 363 V HA 0.355 4.472 4.120 -0.005 0.000 0.270 363 V C -0.045 176.032 176.094 -0.027 0.000 1.037 363 V CA -0.303 61.984 62.300 -0.022 0.000 0.872 363 V CB 0.698 32.479 31.823 -0.069 0.000 1.002 363 V HN 0.423 nan 8.190 nan 0.000 0.464 364 K N 3.342 123.746 120.400 0.007 0.000 2.426 364 K HA 0.434 4.751 4.320 -0.005 0.000 0.254 364 K C -0.994 175.639 176.600 0.055 0.000 0.936 364 K CA -0.739 55.561 56.287 0.022 0.000 0.801 364 K CB 1.569 34.084 32.500 0.026 0.000 1.139 364 K HN 0.588 nan 8.250 nan 0.000 0.424 365 D N 1.394 121.839 120.400 0.076 0.000 2.357 365 D HA 0.070 4.706 4.640 -0.005 0.000 0.242 365 D C -0.032 176.349 176.300 0.134 0.000 1.153 365 D CA 0.141 54.215 54.000 0.123 0.000 0.918 365 D CB 1.191 42.090 40.800 0.166 0.000 1.181 365 D HN 0.381 nan 8.370 nan 0.000 0.435 366 S N 0.725 116.526 115.700 0.168 0.000 2.576 366 S HA -0.055 4.412 4.470 -0.005 0.000 0.272 366 S C 1.348 176.043 174.600 0.159 0.000 1.352 366 S CA -0.365 57.928 58.200 0.156 0.000 1.021 366 S CB 0.992 64.302 63.200 0.183 0.000 0.887 366 S HN 0.423 nan 8.310 nan 0.000 0.542 367 E N 0.674 120.943 120.200 0.115 0.000 2.150 367 E HA -0.133 4.213 4.350 -0.005 0.000 0.193 367 E C 1.513 178.149 176.600 0.060 0.000 0.985 367 E CA 1.217 57.669 56.400 0.086 0.000 0.814 367 E CB -0.336 29.402 29.700 0.063 0.000 0.752 367 E HN 0.746 nan 8.360 nan 0.000 0.466 368 Y N -0.734 119.510 120.300 -0.092 0.000 2.207 368 Y HA -0.228 4.318 4.550 -0.006 0.000 0.287 368 Y C 0.661 176.320 175.900 -0.402 0.000 1.156 368 Y CA 1.591 59.517 58.100 -0.289 0.000 1.182 368 Y CB 0.001 38.206 38.460 -0.426 0.000 0.979 368 Y HN 0.061 nan 8.280 nan 0.000 0.521 369 Y N -0.804 119.571 120.300 0.124 0.000 2.734 369 Y HA 0.359 4.907 4.550 -0.004 0.000 0.278 369 Y C 1.643 177.615 175.900 0.120 0.000 1.108 369 Y CA -0.279 57.875 58.100 0.092 0.000 1.211 369 Y CB 0.245 38.806 38.460 0.168 0.000 1.182 369 Y HN 0.072 nan 8.280 nan 0.000 0.547 370 G N -1.075 107.832 108.800 0.179 0.000 2.848 370 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.208 370 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.208 370 G C 1.255 176.263 174.900 0.180 0.000 1.152 370 G CA 0.336 45.533 45.100 0.162 0.000 0.789 370 G HN 0.497 nan 8.290 nan 0.000 0.531 371 Y N 0.120 120.498 120.300 0.130 0.000 2.138 371 Y HA -0.008 4.539 4.550 -0.005 0.000 0.286 371 Y C 2.323 178.402 175.900 0.298 0.000 1.115 371 Y CA 1.217 59.420 58.100 0.173 0.000 1.105 371 Y CB -0.603 37.947 38.460 0.150 0.000 1.004 371 Y HN 0.142 nan 8.280 nan 0.000 0.494 372 Y N 0.665 120.784 120.300 -0.301 0.000 2.092 372 Y HA -0.028 4.519 4.550 -0.005 0.000 0.282 372 Y C 2.645 178.426 175.900 -0.198 0.000 1.126 372 Y CA 2.105 59.967 58.100 -0.397 0.000 1.111 372 Y CB -0.968 37.505 38.460 0.023 0.000 0.987 372 Y HN 0.220 nan 8.280 nan 0.000 0.489 373 G N -0.051 108.748 108.800 -0.001 0.000 2.440 373 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.218 373 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.218 373 G C 1.484 176.289 174.900 -0.159 0.000 1.154 373 G CA 1.133 46.172 45.100 -0.101 0.000 0.767 373 G HN 0.387 nan 8.290 nan 0.000 0.552 374 N N 0.752 119.426 118.700 -0.044 0.000 2.309 374 N HA -0.034 4.703 4.740 -0.005 0.000 0.182 374 N C 2.424 177.936 175.510 0.002 0.000 1.018 374 N CA 1.018 54.076 53.050 0.012 0.000 0.876 374 N CB -0.147 38.410 38.487 0.117 0.000 0.972 374 N HN 0.225 nan 8.380 nan 0.000 0.434 375 S N 0.820 116.478 115.700 -0.069 0.000 2.371 375 S HA 0.117 4.584 4.470 -0.005 0.000 0.224 375 S C 2.041 176.300 174.600 -0.568 0.000 1.029 375 S CA 0.403 58.508 58.200 -0.158 0.000 0.978 375 S CB -0.070 63.073 63.200 -0.094 0.000 0.833 375 S HN 0.238 nan 8.310 nan 0.000 0.466 376 L N 1.204 122.003 121.223 -0.707 0.000 2.083 376 L HA -0.083 4.254 4.340 -0.005 0.000 0.209 376 L C 2.714 179.208 176.870 -0.627 0.000 1.083 376 L CA 1.158 55.495 54.840 -0.838 0.000 0.752 376 L CB -0.468 41.106 42.059 -0.807 0.000 0.899 376 L HN 0.288 nan 8.230 nan 0.000 0.433 377 R N 0.414 120.665 120.500 -0.415 0.000 2.083 377 R HA -0.223 4.114 4.340 -0.005 0.000 0.237 377 R C 2.333 178.467 176.300 -0.276 0.000 1.137 377 R CA 1.610 57.535 56.100 -0.292 0.000 0.951 377 R CB -0.271 29.923 30.300 -0.176 0.000 0.851 377 R HN 0.178 nan 8.270 nan 0.000 0.434 378 L N 1.025 122.087 121.223 -0.268 0.000 2.056 378 L HA -0.072 4.265 4.340 -0.005 0.000 0.207 378 L C 2.091 178.781 176.870 -0.300 0.000 1.078 378 L CA 1.511 56.222 54.840 -0.215 0.000 0.749 378 L CB -0.390 41.547 42.059 -0.203 0.000 0.901 378 L HN 0.258 nan 8.230 nan 0.000 0.433 379 L N -1.030 119.883 121.223 -0.517 0.000 2.046 379 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 379 L C 2.514 179.010 176.870 -0.624 0.000 1.077 379 L CA 1.887 56.334 54.840 -0.655 0.000 0.747 379 L CB -1.051 40.374 42.059 -1.056 0.000 0.896 379 L HN 0.476 nan 8.230 nan 0.000 0.432 380 T N -2.339 111.821 114.554 -0.655 0.000 2.821 380 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 380 T C 1.876 176.510 174.700 -0.110 0.000 1.046 380 T CA 0.823 62.689 62.100 -0.389 0.000 1.139 380 T CB -0.510 68.140 68.868 -0.363 0.000 0.871 380 T HN 0.195 nan 8.240 nan 0.000 0.454 381 L N 0.187 121.336 121.223 -0.123 0.000 2.046 381 L HA 0.021 4.358 4.340 -0.005 0.000 0.208 381 L C 2.807 179.707 176.870 0.050 0.000 1.077 381 L CA 1.117 55.955 54.840 -0.004 0.000 0.747 381 L CB -0.565 41.492 42.059 -0.004 0.000 0.896 381 L HN 0.268 nan 8.230 nan 0.000 0.432 382 L N -1.535 119.695 121.223 0.011 0.000 2.012 382 L HA -0.293 4.044 4.340 -0.005 0.000 0.210 382 L C 2.642 179.641 176.870 0.214 0.000 1.073 382 L CA 1.479 56.362 54.840 0.072 0.000 0.748 382 L CB -0.662 41.402 42.059 0.008 0.000 0.891 382 L HN 0.262 nan 8.230 nan 0.000 0.431 383 Y N 1.461 121.805 120.300 0.074 0.000 2.114 383 Y HA -0.236 4.311 4.550 -0.005 0.000 0.284 383 Y C 2.378 178.449 175.900 0.285 0.000 1.143 383 Y CA 1.818 60.060 58.100 0.237 0.000 1.135 383 Y CB -0.389 38.159 38.460 0.147 0.000 0.980 383 Y HN 0.217 nan 8.280 nan 0.000 0.499 384 I N -1.099 119.407 120.570 -0.106 0.000 3.176 384 I HA -0.024 4.143 4.170 -0.005 0.000 0.275 384 I C 1.388 177.465 176.117 -0.067 0.000 1.298 384 I CA 1.596 62.781 61.300 -0.192 0.000 1.445 384 I CB -0.793 37.177 38.000 -0.050 0.000 1.075 384 I HN 0.352 nan 8.210 nan 0.000 0.482 385 T N -2.584 111.976 114.554 0.009 0.000 3.069 385 T HA 0.454 4.801 4.350 -0.005 0.000 0.252 385 T C 1.410 176.081 174.700 -0.048 0.000 1.053 385 T CA 0.268 62.355 62.100 -0.021 0.000 0.964 385 T CB 0.295 69.189 68.868 0.044 0.000 1.005 385 T HN 0.673 nan 8.240 nan 0.000 0.532 386 G N 2.003 110.785 108.800 -0.029 0.000 2.132 386 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.228 386 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.228 386 G C 0.286 175.139 174.900 -0.078 0.000 1.000 386 G CA -0.057 44.891 45.100 -0.253 0.000 0.693 386 G HN 0.535 nan 8.290 nan 0.000 0.515 387 N N -0.399 118.399 118.700 0.163 0.000 2.389 387 N HA 0.312 5.049 4.740 -0.005 0.000 0.260 387 N C -0.672 175.023 175.510 0.308 0.000 1.191 387 N CA -0.107 53.102 53.050 0.266 0.000 0.885 387 N CB 0.279 38.891 38.487 0.209 0.000 1.162 387 N HN 0.337 nan 8.380 nan 0.000 0.512 388 F N 2.312 122.375 119.950 0.189 0.000 2.708 388 F HA 0.358 4.882 4.527 -0.005 0.000 0.344 388 F C -2.539 173.531 175.800 0.449 0.000 1.447 388 F CA -1.950 56.183 58.000 0.222 0.000 1.140 388 F CB 1.196 40.436 39.000 0.400 0.000 1.657 388 F HN -0.099 nan 8.300 nan 0.000 0.598 389 P HA 0.075 nan 4.420 nan 0.000 0.276 389 P C -0.284 176.454 177.300 -0.936 0.000 1.252 389 P CA -0.374 62.570 63.100 -0.260 0.000 0.802 389 P CB 0.836 32.253 31.700 -0.473 0.000 1.035 390 N N 2.484 120.174 118.700 -1.684 0.000 2.411 390 N HA -0.028 4.709 4.740 -0.005 0.000 0.261 390 N C -1.245 173.433 175.510 -1.388 0.000 1.248 390 N CA -1.492 50.166 53.050 -2.319 0.000 0.885 390 N CB -0.066 37.360 38.487 -1.768 0.000 1.062 390 N HN 0.255 nan 8.380 nan 0.000 0.471 391 P HA -0.095 nan 4.420 nan 0.000 0.230 391 P C 0.942 177.792 177.300 -0.750 0.000 1.158 391 P CA 0.988 63.303 63.100 -1.310 0.000 0.769 391 P CB 0.335 30.908 31.700 -1.879 0.000 0.807 392 L N -0.701 120.140 121.223 -0.636 0.000 2.592 392 L HA 0.087 4.424 4.340 -0.005 0.000 0.227 392 L C 1.645 178.328 176.870 -0.311 0.000 1.127 392 L CA 0.027 54.650 54.840 -0.361 0.000 0.884 392 L CB -0.393 41.529 42.059 -0.228 0.000 1.065 392 L HN 0.031 nan 8.230 nan 0.000 0.457 393 S N -1.739 113.714 115.700 -0.410 0.000 2.671 393 S HA 0.202 4.668 4.470 -0.005 0.000 0.272 393 S C -0.138 174.314 174.600 -0.247 0.000 1.174 393 S CA -0.821 57.190 58.200 -0.316 0.000 1.004 393 S CB 0.833 63.803 63.200 -0.384 0.000 1.077 393 S HN -0.006 nan 8.310 nan 0.000 0.553 394 D N 1.335 121.622 120.400 -0.188 0.000 2.359 394 D HA 0.377 5.014 4.640 -0.005 0.000 0.250 394 D C 0.108 176.330 176.300 -0.131 0.000 1.264 394 D CA 0.118 54.035 54.000 -0.137 0.000 0.911 394 D CB -0.196 40.541 40.800 -0.105 0.000 1.056 394 D HN 0.388 nan 8.370 nan 0.000 0.499 395 L N 0.000 121.154 121.223 -0.115 0.000 2.949 395 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 395 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 395 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502