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 3bps_1_A DATA FIRST_RESID 153 DATA SEQUENCE SIPWNLERIT PPRYRADEYQ XXXXGSLVEV YLLDTSIQSD HREIEGRVMV DATA SEQUENCE TDFENVPEEX XXXXXXXASK cDSHGTHLAG VVSGRDAGVA KGASMRSLRV DATA SEQUENCE LNcQGKGTVS GTLIGLEFIR KSQLVQPVGP LVVLLPLAGG YSRVLNAACQ DATA SEQUENCE RLARAGVVLV TAAGNFRDDA cLYSPASAPE VITVGATNAQ DQPVTLGTLG DATA SEQUENCE TNFGRcVDLF APGEDIIGAS SDCSTCFVSQ SGTSQAAAHV AGIAAMMLSA DATA SEQUENCE EPELTLAELR QRLIHFSAKD VINEAWFPED QRVLTPNLVA ALPPSTHXXX DATA SEQUENCE WQLFcRTVWS AHSGPTRMAT AIARcAPDEE LLScSSFSRS GKRRGERMEA DATA SEQUENCE QGGKLVcRAH NAFGGEGVYA IARccLLPQX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE APGLEcKVKE HGIPAPQEQV TVAcEEGWTL TGcSALPGTS HVLGAYAVDN DATA SEQUENCE TcVVRSRDXX XXXXXXXXAV TAVAIccRSR 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 153 S HA 0.000 nan 4.470 nan 0.000 0.327 153 S C 0.000 174.584 174.600 -0.026 0.000 1.055 153 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 153 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 154 I N 3.603 124.165 120.570 -0.013 0.000 2.499 154 I HA 0.612 4.784 4.170 0.004 0.000 0.288 154 I C -2.913 173.199 176.117 -0.008 0.000 1.048 154 I CA -2.374 58.912 61.300 -0.023 0.000 1.062 154 I CB 2.095 40.084 38.000 -0.019 0.000 1.238 154 I HN 0.309 nan 8.210 nan 0.000 0.426 155 P HA -0.032 nan 4.420 nan 0.000 0.265 155 P C 0.627 177.899 177.300 -0.047 0.000 1.187 155 P CA -0.137 62.941 63.100 -0.036 0.000 0.766 155 P CB 0.229 31.864 31.700 -0.109 0.000 0.820 156 W N 4.618 125.914 121.300 -0.007 0.000 2.374 156 W HA -0.165 4.497 4.660 0.004 0.000 0.288 156 W C 0.933 177.444 176.519 -0.014 0.000 1.218 156 W CA 1.292 58.628 57.345 -0.015 0.000 1.245 156 W CB -1.317 28.131 29.460 -0.020 0.000 1.126 156 W HN 0.330 nan 8.180 nan 0.000 0.545 157 N N 1.974 119.963 118.700 -1.184 0.000 2.331 157 N HA -0.155 4.587 4.740 0.004 0.000 0.180 157 N C 1.814 177.070 175.510 -0.424 0.000 1.019 157 N CA 1.378 53.720 53.050 -1.179 0.000 0.881 157 N CB -1.141 36.663 38.487 -1.140 0.000 0.972 157 N HN 0.321 nan 8.380 nan 0.000 0.435 158 L N 0.781 121.842 121.223 -0.270 0.000 2.270 158 L HA 0.057 4.399 4.340 0.004 0.000 0.210 158 L C 2.744 179.526 176.870 -0.147 0.000 1.104 158 L CA 0.682 55.421 54.840 -0.168 0.000 0.804 158 L CB -0.385 41.586 42.059 -0.147 0.000 0.937 158 L HN 0.225 nan 8.230 nan 0.000 0.450 159 E N 1.241 121.378 120.200 -0.106 0.000 2.047 159 E HA -0.277 4.075 4.350 0.004 0.000 0.191 159 E C 2.239 178.813 176.600 -0.043 0.000 0.987 159 E CA 1.087 57.457 56.400 -0.049 0.000 0.799 159 E CB 0.042 29.756 29.700 0.023 0.000 0.752 159 E HN 0.187 nan 8.360 nan 0.000 0.449 160 R N 1.186 121.670 120.500 -0.026 0.000 2.091 160 R HA -0.143 4.199 4.340 0.004 0.000 0.238 160 R C 2.505 178.780 176.300 -0.042 0.000 1.136 160 R CA 1.917 58.022 56.100 0.008 0.000 0.959 160 R CB -0.840 29.498 30.300 0.063 0.000 0.856 160 R HN 0.506 nan 8.270 nan 0.000 0.437 161 I N -2.363 118.149 120.570 -0.097 0.000 3.428 161 I HA 0.157 4.329 4.170 0.004 0.000 0.286 161 I C -0.117 175.896 176.117 -0.173 0.000 1.287 161 I CA 0.395 61.634 61.300 -0.100 0.000 1.396 161 I CB -0.068 37.884 38.000 -0.080 0.000 1.062 161 I HN -0.220 nan 8.210 nan 0.000 0.471 162 T N 5.715 120.142 114.554 -0.211 0.000 2.728 162 T HA 0.360 4.712 4.350 0.004 0.000 0.296 162 T C -2.232 172.370 174.700 -0.162 0.000 0.940 162 T CA -0.931 60.963 62.100 -0.343 0.000 1.013 162 T CB 0.703 69.345 68.868 -0.377 0.000 0.912 162 T HN 0.199 nan 8.240 nan 0.000 0.484 163 P HA 0.261 nan 4.420 nan 0.000 0.274 163 P C -2.070 175.279 177.300 0.081 0.000 1.246 163 P CA -1.541 61.578 63.100 0.032 0.000 0.795 163 P CB 0.405 32.160 31.700 0.091 0.000 1.006 164 P HA -0.170 nan 4.420 nan 0.000 0.209 164 P C 0.450 177.818 177.300 0.113 0.000 1.167 164 P CA 1.812 64.964 63.100 0.087 0.000 0.941 164 P CB -0.272 31.473 31.700 0.075 0.000 0.787 165 R N -1.637 118.932 120.500 0.115 0.000 4.031 165 R HA 0.176 4.518 4.340 0.004 0.000 0.269 165 R C -0.242 176.142 176.300 0.139 0.000 1.668 165 R CA -0.577 55.586 56.100 0.106 0.000 1.432 165 R CB -2.077 28.266 30.300 0.071 0.000 1.374 165 R HN 0.202 nan 8.270 nan 0.000 0.681 166 Y N 2.237 122.562 120.300 0.041 0.000 2.632 166 Y HA 0.032 4.585 4.550 0.004 0.000 0.329 166 Y C -0.125 175.814 175.900 0.066 0.000 1.174 166 Y CA -0.585 57.548 58.100 0.055 0.000 1.469 166 Y CB 0.586 39.069 38.460 0.039 0.000 1.242 166 Y HN 0.181 nan 8.280 nan 0.000 0.540 167 R N 6.132 126.385 120.500 -0.412 0.000 2.215 167 R HA 0.421 4.764 4.340 0.004 0.000 0.337 167 R C 0.556 176.447 176.300 -0.682 0.000 1.010 167 R CA 0.204 56.063 56.100 -0.401 0.000 0.871 167 R CB 0.821 31.003 30.300 -0.196 0.000 1.134 167 R HN 0.852 nan 8.270 nan 0.000 0.477 168 A N 2.901 125.342 122.820 -0.631 0.000 2.014 168 A HA -0.143 4.179 4.320 0.004 0.000 0.218 168 A C 1.393 178.924 177.584 -0.087 0.000 1.163 168 A CA 1.208 53.008 52.037 -0.395 0.000 0.652 168 A CB -0.063 18.866 19.000 -0.119 0.000 0.808 168 A HN 0.725 nan 8.150 nan 0.000 0.449 169 D N -0.509 119.832 120.400 -0.098 0.000 2.347 169 D HA -0.134 4.508 4.640 0.004 0.000 0.215 169 D C 1.363 177.635 176.300 -0.047 0.000 0.976 169 D CA 1.004 54.977 54.000 -0.045 0.000 0.884 169 D CB -0.285 40.484 40.800 -0.051 0.000 0.915 169 D HN 0.623 nan 8.370 nan 0.000 0.526 170 E N -0.711 119.431 120.200 -0.097 0.000 2.489 170 E HA -0.040 4.312 4.350 0.004 0.000 0.193 170 E C -0.319 176.107 176.600 -0.289 0.000 1.057 170 E CA -0.089 56.194 56.400 -0.194 0.000 0.866 170 E CB 0.167 29.690 29.700 -0.295 0.000 0.916 170 E HN 0.261 nan 8.360 nan 0.000 0.500 171 Y N 1.380 121.659 120.300 -0.034 0.000 2.921 171 Y HA 0.239 4.791 4.550 0.004 0.000 0.346 171 Y C -0.004 175.903 175.900 0.011 0.000 1.182 171 Y CA -0.583 57.519 58.100 0.004 0.000 1.319 171 Y CB 0.328 38.804 38.460 0.027 0.000 1.403 171 Y HN -0.087 nan 8.280 nan 0.000 0.554 178 S N 0.708 116.413 115.700 0.009 0.000 2.580 178 S HA 0.713 5.185 4.470 0.004 0.000 0.274 178 S C -0.310 174.298 174.600 0.013 0.000 1.329 178 S CA -0.164 58.043 58.200 0.012 0.000 1.036 178 S CB 1.055 64.263 63.200 0.013 0.000 0.919 178 S HN 0.575 nan 8.310 nan 0.000 0.515 179 L N 5.521 126.753 121.223 0.014 0.000 2.528 179 L HA 0.456 4.798 4.340 0.004 0.000 0.267 179 L C -1.209 175.671 176.870 0.016 0.000 0.961 179 L CA -0.614 54.234 54.840 0.013 0.000 0.866 179 L CB 1.645 43.708 42.059 0.007 0.000 1.248 179 L HN 0.559 nan 8.230 nan 0.000 0.404 180 V N 3.993 123.918 119.914 0.017 0.000 2.572 180 V HA 0.161 4.283 4.120 0.004 0.000 0.291 180 V C 0.189 176.290 176.094 0.011 0.000 1.039 180 V CA -0.028 62.284 62.300 0.021 0.000 1.055 180 V CB 1.360 33.196 31.823 0.023 0.000 0.969 180 V HN 0.737 nan 8.190 nan 0.000 0.482 181 E N 3.639 123.854 120.200 0.024 0.000 2.210 181 E HA 0.542 4.895 4.350 0.004 0.000 0.266 181 E C -1.257 175.356 176.600 0.021 0.000 0.883 181 E CA -0.454 55.944 56.400 -0.003 0.000 0.761 181 E CB 1.942 31.641 29.700 -0.002 0.000 1.156 181 E HN 0.409 nan 8.360 nan 0.000 0.412 182 V N 5.345 125.240 119.914 -0.031 0.000 2.350 182 V HA 0.283 4.405 4.120 0.004 0.000 0.276 182 V C -0.670 175.403 176.094 -0.036 0.000 1.028 182 V CA -0.671 61.635 62.300 0.010 0.000 0.860 182 V CB 0.272 32.091 31.823 -0.007 0.000 0.990 182 V HN 0.663 nan 8.190 nan 0.000 0.453 183 Y N 4.712 125.030 120.300 0.030 0.000 2.316 183 Y HA 0.510 5.062 4.550 0.003 0.000 0.331 183 Y C 0.004 175.930 175.900 0.042 0.000 1.083 183 Y CA -0.189 57.941 58.100 0.051 0.000 1.206 183 Y CB 1.513 40.016 38.460 0.071 0.000 1.195 183 Y HN 0.550 nan 8.280 nan 0.000 0.497 184 L N 5.332 126.663 121.223 0.181 0.000 2.325 184 L HA 0.526 4.868 4.340 0.004 0.000 0.281 184 L C -1.735 175.230 176.870 0.159 0.000 1.004 184 L CA -0.641 54.275 54.840 0.127 0.000 0.823 184 L CB 0.990 43.079 42.059 0.050 0.000 1.236 184 L HN 0.492 nan 8.230 nan 0.000 0.415 185 L N 5.903 127.211 121.223 0.142 0.000 2.321 185 L HA 0.573 4.916 4.340 0.004 0.000 0.272 185 L C -0.386 176.550 176.870 0.111 0.000 1.050 185 L CA 0.267 55.186 54.840 0.131 0.000 0.893 185 L CB 0.773 42.895 42.059 0.104 0.000 1.272 185 L HN 0.778 nan 8.230 nan 0.000 0.435 186 D N -0.682 119.786 120.400 0.113 0.000 3.966 186 D HA 0.427 5.070 4.640 0.004 0.000 0.310 186 D C -0.023 176.341 176.300 0.108 0.000 1.536 186 D CA 0.155 54.231 54.000 0.128 0.000 0.980 186 D CB 0.934 41.827 40.800 0.156 0.000 1.397 186 D HN 0.327 nan 8.370 nan 0.000 0.643 187 T N -1.499 113.127 114.554 0.120 0.000 2.814 187 T HA 0.561 4.913 4.350 0.004 0.000 0.284 187 T C 0.416 175.152 174.700 0.060 0.000 0.998 187 T CA -0.598 61.553 62.100 0.084 0.000 0.935 187 T CB 0.593 69.519 68.868 0.096 0.000 1.167 187 T HN 0.193 nan 8.240 nan 0.000 0.545 188 S N -0.065 115.659 115.700 0.041 0.000 2.549 188 S HA 0.295 4.768 4.470 0.004 0.000 0.278 188 S C -0.034 174.578 174.600 0.019 0.000 1.344 188 S CA -0.397 57.816 58.200 0.022 0.000 1.025 188 S CB -0.396 62.814 63.200 0.016 0.000 0.851 188 S HN 0.678 nan 8.310 nan 0.000 0.530 189 I N 0.914 121.486 120.570 0.003 0.000 2.722 189 I HA 0.230 4.402 4.170 0.004 0.000 0.295 189 I C -0.999 175.112 176.117 -0.009 0.000 1.161 189 I CA -0.548 60.748 61.300 -0.008 0.000 1.032 189 I CB 1.830 39.819 38.000 -0.017 0.000 1.244 189 I HN 0.363 nan 8.210 nan 0.000 0.421 190 Q N 4.228 124.023 119.800 -0.008 0.000 2.553 190 Q HA 0.166 4.508 4.340 0.004 0.000 0.221 190 Q C 0.841 176.846 176.000 0.009 0.000 1.219 190 Q CA 0.075 55.883 55.803 0.007 0.000 0.955 190 Q CB 1.012 29.770 28.738 0.033 0.000 1.399 190 Q HN 0.827 nan 8.270 nan 0.000 0.551 191 S N 1.561 117.257 115.700 -0.006 0.000 2.474 191 S HA -0.072 4.400 4.470 0.004 0.000 0.235 191 S C 0.684 175.283 174.600 -0.002 0.000 0.997 191 S CA 0.714 58.907 58.200 -0.012 0.000 0.949 191 S CB 0.267 63.453 63.200 -0.024 0.000 0.766 191 S HN 0.405 nan 8.310 nan 0.000 0.517 192 D N 0.713 121.115 120.400 0.003 0.000 2.340 192 D HA 0.067 4.709 4.640 0.004 0.000 0.220 192 D C 0.445 176.743 176.300 -0.003 0.000 1.039 192 D CA 0.151 54.148 54.000 -0.006 0.000 0.866 192 D CB -0.439 40.349 40.800 -0.021 0.000 0.913 192 D HN 0.523 nan 8.370 nan 0.000 0.523 193 H N 1.528 120.555 119.070 -0.073 0.000 2.972 193 H HA -0.007 4.552 4.556 0.004 0.000 0.343 193 H C 1.528 176.806 175.328 -0.084 0.000 1.054 193 H CA 0.571 56.560 56.048 -0.099 0.000 1.412 193 H CB 0.782 30.459 29.762 -0.141 0.000 1.385 193 H HN -0.022 nan 8.280 nan 0.000 0.600 194 R N 2.703 123.052 120.500 -0.252 0.000 2.117 194 R HA -0.155 4.187 4.340 0.004 0.000 0.243 194 R C 1.673 178.025 176.300 0.088 0.000 1.143 194 R CA 1.573 57.633 56.100 -0.066 0.000 0.968 194 R CB 0.171 30.413 30.300 -0.097 0.000 0.863 194 R HN 0.699 nan 8.270 nan 0.000 0.444 195 E N 0.204 120.560 120.200 0.261 0.000 2.153 195 E HA -0.183 4.170 4.350 0.004 0.000 0.194 195 E C 1.767 178.397 176.600 0.051 0.000 0.988 195 E CA 1.622 58.112 56.400 0.151 0.000 0.811 195 E CB 0.072 29.807 29.700 0.058 0.000 0.746 195 E HN 0.633 nan 8.360 nan 0.000 0.466 196 I N -2.755 117.840 120.570 0.042 0.000 4.338 196 I HA 0.291 4.463 4.170 0.004 0.000 0.329 196 I C 0.492 176.607 176.117 -0.003 0.000 1.378 196 I CA -0.397 60.900 61.300 -0.006 0.000 1.170 196 I CB 0.379 38.354 38.000 -0.042 0.000 1.206 196 I HN -0.261 nan 8.210 nan 0.000 0.432 197 E N 2.524 122.730 120.200 0.010 0.000 2.465 197 E HA 0.206 4.558 4.350 0.004 0.000 0.260 197 E C 1.326 177.920 176.600 -0.011 0.000 0.980 197 E CA 1.476 57.874 56.400 -0.003 0.000 0.927 197 E CB 0.445 30.140 29.700 -0.008 0.000 0.934 197 E HN 0.597 nan 8.360 nan 0.000 0.459 198 G N 4.612 113.403 108.800 -0.016 0.000 2.268 198 G HA2 -0.331 3.631 3.960 0.004 0.000 0.240 198 G HA3 -0.331 3.631 3.960 0.004 0.000 0.240 198 G C 1.007 175.894 174.900 -0.022 0.000 1.010 198 G CA 0.483 45.573 45.100 -0.017 0.000 0.618 198 G HN 0.616 nan 8.290 nan 0.000 0.516 199 R N -0.451 120.033 120.500 -0.026 0.000 2.437 199 R HA 0.491 4.833 4.340 0.004 0.000 0.257 199 R C 0.022 176.293 176.300 -0.049 0.000 0.927 199 R CA 0.377 56.456 56.100 -0.034 0.000 1.078 199 R CB 1.249 31.529 30.300 -0.032 0.000 1.161 199 R HN 0.293 nan 8.270 nan 0.000 0.529 200 V N 2.127 122.013 119.914 -0.047 0.000 2.448 200 V HA 0.416 4.538 4.120 0.004 0.000 0.295 200 V C -0.083 175.977 176.094 -0.056 0.000 1.025 200 V CA -0.664 61.600 62.300 -0.060 0.000 0.859 200 V CB 1.770 33.560 31.823 -0.055 0.000 0.988 200 V HN 0.120 nan 8.190 nan 0.000 0.431 201 M N 4.642 124.200 119.600 -0.070 0.000 2.404 201 M HA 0.631 5.113 4.480 0.004 0.000 0.338 201 M C -0.911 175.353 176.300 -0.061 0.000 1.150 201 M CA -0.673 54.593 55.300 -0.056 0.000 1.016 201 M CB 1.927 34.500 32.600 -0.046 0.000 1.672 201 M HN 0.337 nan 8.290 nan 0.000 0.448 202 V N 2.041 121.920 119.914 -0.058 0.000 2.540 202 V HA 0.518 4.641 4.120 0.004 0.000 0.302 202 V C -0.165 175.858 176.094 -0.117 0.000 1.035 202 V CA -0.472 61.783 62.300 -0.073 0.000 0.873 202 V CB 2.073 33.856 31.823 -0.066 0.000 0.992 202 V HN 0.917 nan 8.190 nan 0.000 0.428 203 T N 3.388 117.831 114.554 -0.186 0.000 2.824 203 T HA 0.455 4.807 4.350 0.004 0.000 0.282 203 T C -0.993 173.371 174.700 -0.560 0.000 0.993 203 T CA -0.543 61.314 62.100 -0.404 0.000 0.967 203 T CB 1.268 69.789 68.868 -0.580 0.000 0.960 203 T HN 0.604 nan 8.240 nan 0.000 0.441 204 D N 1.841 121.901 120.400 -0.567 0.000 2.185 204 D HA 0.471 5.113 4.640 0.004 0.000 0.247 204 D C -0.784 175.104 176.300 -0.688 0.000 1.027 204 D CA -0.295 53.413 54.000 -0.486 0.000 0.861 204 D CB 1.410 42.080 40.800 -0.217 0.000 1.202 204 D HN 0.333 nan 8.370 nan 0.000 0.453 205 F N 0.877 120.760 119.950 -0.111 0.000 2.458 205 F HA 0.220 4.749 4.527 0.004 0.000 0.336 205 F C 1.927 177.694 175.800 -0.055 0.000 1.114 205 F CA -0.764 57.180 58.000 -0.094 0.000 0.987 205 F CB 1.287 40.228 39.000 -0.098 0.000 1.130 205 F HN 0.239 nan 8.300 nan 0.000 0.458 206 E N 1.510 121.777 120.200 0.111 0.000 2.271 206 E HA -0.292 4.061 4.350 0.004 0.000 0.209 206 E C -0.277 176.359 176.600 0.060 0.000 1.046 206 E CA 1.689 58.126 56.400 0.061 0.000 0.840 206 E CB -0.154 29.576 29.700 0.051 0.000 0.738 206 E HN 0.680 nan 8.360 nan 0.000 0.470 207 N N -1.417 117.331 118.700 0.081 0.000 2.229 207 N HA 0.408 5.150 4.740 0.004 0.000 0.298 207 N C -1.460 174.080 175.510 0.051 0.000 1.114 207 N CA -0.499 52.582 53.050 0.051 0.000 0.776 207 N CB 2.758 41.262 38.487 0.029 0.000 1.501 207 N HN -0.231 nan 8.380 nan 0.000 0.474 208 V N 0.866 120.801 119.914 0.035 0.000 3.120 208 V HA 0.504 4.626 4.120 0.004 0.000 0.303 208 V C -2.137 173.966 176.094 0.016 0.000 1.238 208 V CA -1.311 61.004 62.300 0.026 0.000 1.008 208 V CB 1.786 33.632 31.823 0.038 0.000 1.064 208 V HN 0.562 nan 8.190 nan 0.000 0.434 209 P HA 0.004 nan 4.420 nan 0.000 0.278 209 P C -0.089 177.215 177.300 0.007 0.000 1.268 209 P CA -0.242 62.861 63.100 0.006 0.000 0.813 209 P CB 0.263 31.965 31.700 0.004 0.000 1.180 210 E N 1.469 121.672 120.200 0.005 0.000 2.614 210 E HA -0.073 4.280 4.350 0.004 0.000 0.245 210 E C -0.114 176.489 176.600 0.006 0.000 1.039 210 E CA 0.555 56.958 56.400 0.005 0.000 0.948 210 E CB -0.101 29.601 29.700 0.004 0.000 0.937 210 E HN 0.449 nan 8.360 nan 0.000 0.498 221 S N -0.093 115.613 115.700 0.011 0.000 2.446 221 S HA -0.008 4.464 4.470 0.004 0.000 0.225 221 S C 2.043 176.654 174.600 0.017 0.000 1.016 221 S CA 0.754 58.962 58.200 0.014 0.000 0.943 221 S CB -0.046 63.162 63.200 0.014 0.000 0.786 221 S HN 0.508 nan 8.310 nan 0.000 0.508 222 K N 0.911 121.321 120.400 0.016 0.000 2.097 222 K HA -0.037 4.285 4.320 0.004 0.000 0.206 222 K C 2.142 178.756 176.600 0.022 0.000 1.049 222 K CA 0.943 57.240 56.287 0.018 0.000 0.933 222 K CB -0.554 31.954 32.500 0.014 0.000 0.717 222 K HN 0.393 nan 8.250 nan 0.000 0.442 223 c N 1.584 120.195 118.600 0.019 0.000 2.422 223 c HA -0.120 4.452 4.570 0.004 0.000 0.279 223 c C 1.648 175.756 174.090 0.031 0.000 1.305 223 c CA 1.101 57.443 56.329 0.022 0.000 1.757 223 c CB -0.874 41.645 42.510 0.016 0.000 1.962 223 c HN 0.562 nan 8.230 nan 0.000 0.499 224 D N 0.269 120.686 120.400 0.028 0.000 2.402 224 D HA 0.014 4.656 4.640 0.004 0.000 0.216 224 D C 1.563 177.883 176.300 0.033 0.000 1.128 224 D CA 0.810 54.828 54.000 0.029 0.000 0.833 224 D CB -0.595 40.214 40.800 0.014 0.000 0.971 224 D HN 0.519 nan 8.370 nan 0.000 0.503 225 S N -0.401 115.326 115.700 0.045 0.000 2.355 225 S HA -0.276 4.197 4.470 0.004 0.000 0.222 225 S C 1.971 176.612 174.600 0.067 0.000 1.031 225 S CA 0.900 59.127 58.200 0.045 0.000 0.993 225 S CB -0.946 62.277 63.200 0.038 0.000 0.859 225 S HN 0.409 nan 8.310 nan 0.000 0.453 226 H N 1.613 120.684 119.070 0.002 0.000 2.267 226 H HA -0.079 4.479 4.556 0.004 0.000 0.297 226 H C 2.389 177.735 175.328 0.030 0.000 1.080 226 H CA 2.058 58.111 56.048 0.009 0.000 1.278 226 H CB -0.959 28.804 29.762 0.001 0.000 1.365 226 H HN 0.559 nan 8.280 nan 0.000 0.489 227 G N -0.796 108.028 108.800 0.040 0.000 2.408 227 G HA2 -0.220 3.742 3.960 0.004 0.000 0.217 227 G HA3 -0.220 3.742 3.960 0.004 0.000 0.217 227 G C 1.767 176.629 174.900 -0.062 0.000 1.150 227 G CA 1.183 46.275 45.100 -0.015 0.000 0.776 227 G HN 0.419 nan 8.290 nan 0.000 0.542 228 T N -0.114 114.408 114.554 -0.052 0.000 2.746 228 T HA -0.138 4.214 4.350 0.004 0.000 0.267 228 T C 2.025 176.625 174.700 -0.167 0.000 1.039 228 T CA 1.237 63.272 62.100 -0.109 0.000 1.142 228 T CB -0.435 68.371 68.868 -0.103 0.000 0.866 228 T HN 0.390 nan 8.240 nan 0.000 0.444 229 H N 1.138 120.084 119.070 -0.208 0.000 2.319 229 H HA 0.010 4.569 4.556 0.005 0.000 0.299 229 H C 2.229 177.432 175.328 -0.208 0.000 1.092 229 H CA 1.292 57.213 56.048 -0.211 0.000 1.302 229 H CB -0.321 29.340 29.762 -0.169 0.000 1.373 229 H HN 0.300 nan 8.280 nan 0.000 0.497 230 L N 0.052 121.200 121.223 -0.126 0.000 2.056 230 L HA -0.133 4.210 4.340 0.004 0.000 0.207 230 L C 3.121 179.893 176.870 -0.162 0.000 1.078 230 L CA 0.920 55.670 54.840 -0.151 0.000 0.749 230 L CB -0.585 41.370 42.059 -0.172 0.000 0.901 230 L HN 0.247 nan 8.230 nan 0.000 0.433 231 A N 0.444 123.175 122.820 -0.150 0.000 1.940 231 A HA -0.156 4.167 4.320 0.004 0.000 0.219 231 A C 2.387 179.866 177.584 -0.175 0.000 1.176 231 A CA 1.874 53.829 52.037 -0.138 0.000 0.631 231 A CB -1.200 17.730 19.000 -0.115 0.000 0.814 231 A HN 0.456 nan 8.150 nan 0.000 0.446 232 G N -0.852 107.802 108.800 -0.244 0.000 2.403 232 G HA2 -0.020 3.942 3.960 0.004 0.000 0.216 232 G HA3 -0.020 3.942 3.960 0.004 0.000 0.216 232 G C 1.467 176.208 174.900 -0.264 0.000 1.154 232 G CA 1.079 46.018 45.100 -0.268 0.000 0.784 232 G HN 0.314 nan 8.290 nan 0.000 0.538 233 V N 0.712 120.435 119.914 -0.318 0.000 2.343 233 V HA -0.169 3.953 4.120 0.004 0.000 0.247 233 V C 3.014 178.929 176.094 -0.299 0.000 1.051 233 V CA 1.528 63.627 62.300 -0.334 0.000 1.036 233 V CB -0.383 31.244 31.823 -0.327 0.000 0.654 233 V HN 0.250 nan 8.190 nan 0.000 0.451 234 V N 0.747 120.529 119.914 -0.220 0.000 2.307 234 V HA -0.141 3.981 4.120 0.004 0.000 0.245 234 V C 2.009 178.016 176.094 -0.145 0.000 1.045 234 V CA 2.266 64.464 62.300 -0.170 0.000 1.024 234 V CB -0.389 31.365 31.823 -0.114 0.000 0.651 234 V HN 0.746 nan 8.190 nan 0.000 0.449 235 S N -1.101 114.521 115.700 -0.130 0.000 2.893 235 S HA 0.316 4.789 4.470 0.004 0.000 0.258 235 S C 0.958 175.511 174.600 -0.079 0.000 1.034 235 S CA 0.220 58.363 58.200 -0.094 0.000 1.167 235 S CB 0.135 63.289 63.200 -0.077 0.000 1.137 235 S HN 0.558 nan 8.310 nan 0.000 0.650 236 G N 1.723 110.467 108.800 -0.095 0.000 2.265 236 G HA2 0.183 4.145 3.960 0.004 0.000 0.240 236 G HA3 0.183 4.145 3.960 0.004 0.000 0.240 236 G C 0.642 175.533 174.900 -0.014 0.000 1.270 236 G CA -0.355 44.715 45.100 -0.050 0.000 0.901 236 G HN 0.417 nan 8.290 nan 0.000 0.507 237 R N 1.143 121.656 120.500 0.021 0.000 2.113 237 R HA -0.158 4.184 4.340 0.004 0.000 0.244 237 R C 1.253 177.569 176.300 0.026 0.000 1.142 237 R CA 2.328 58.445 56.100 0.029 0.000 0.953 237 R CB 0.070 30.403 30.300 0.055 0.000 0.860 237 R HN 0.640 nan 8.270 nan 0.000 0.438 238 D N -2.048 118.385 120.400 0.056 0.000 2.431 238 D HA 0.096 4.738 4.640 0.004 0.000 0.235 238 D C 0.745 177.032 176.300 -0.021 0.000 0.980 238 D CA 1.082 55.091 54.000 0.015 0.000 0.912 238 D CB 0.420 41.228 40.800 0.014 0.000 1.056 238 D HN 0.280 nan 8.370 nan 0.000 0.494 239 A N 0.388 123.217 122.820 0.014 0.000 2.470 239 A HA 0.533 4.856 4.320 0.004 0.000 0.251 239 A C 1.092 178.617 177.584 -0.099 0.000 1.245 239 A CA 0.080 52.094 52.037 -0.038 0.000 0.932 239 A CB 0.219 19.237 19.000 0.031 0.000 1.037 239 A HN 0.126 nan 8.150 nan 0.000 0.522 240 G N -1.089 107.653 108.800 -0.098 0.000 2.476 240 G HA2 0.428 4.391 3.960 0.004 0.000 0.286 240 G HA3 0.428 4.391 3.960 0.004 0.000 0.286 240 G C 0.830 175.632 174.900 -0.163 0.000 1.177 240 G CA 0.045 45.055 45.100 -0.150 0.000 0.870 240 G HN 0.028 nan 8.290 nan 0.000 0.528 241 V N 1.350 121.138 119.914 -0.209 0.000 2.255 241 V HA 0.067 4.189 4.120 0.004 0.000 0.243 241 V C 2.088 178.099 176.094 -0.138 0.000 1.038 241 V CA 1.978 64.164 62.300 -0.190 0.000 1.008 241 V CB -0.620 31.071 31.823 -0.219 0.000 0.645 241 V HN 0.802 nan 8.190 nan 0.000 0.449 242 A N 0.751 123.500 122.820 -0.118 0.000 2.880 242 A HA 0.351 4.673 4.320 0.004 0.000 0.328 242 A C 0.169 177.715 177.584 -0.062 0.000 1.440 242 A CA -0.387 51.601 52.037 -0.081 0.000 1.068 242 A CB -0.555 18.405 19.000 -0.066 0.000 1.163 242 A HN 0.453 nan 8.150 nan 0.000 0.510 243 K N 0.689 121.058 120.400 -0.052 0.000 2.447 243 K HA 0.319 4.641 4.320 0.004 0.000 0.281 243 K C 1.211 177.798 176.600 -0.022 0.000 1.031 243 K CA 1.036 57.301 56.287 -0.036 0.000 1.019 243 K CB 0.368 32.854 32.500 -0.025 0.000 0.918 243 K HN 1.167 nan 8.250 nan 0.000 0.476 244 G N 1.542 110.328 108.800 -0.022 0.000 2.155 244 G HA2 -0.322 3.640 3.960 0.004 0.000 0.257 244 G HA3 -0.322 3.640 3.960 0.004 0.000 0.257 244 G C 0.232 175.120 174.900 -0.020 0.000 0.983 244 G CA 0.130 45.220 45.100 -0.016 0.000 0.676 244 G HN 0.837 nan 8.290 nan 0.000 0.528 245 A N 0.048 122.851 122.820 -0.029 0.000 2.445 245 A HA 0.678 5.000 4.320 0.004 0.000 0.242 245 A C 0.931 178.492 177.584 -0.038 0.000 1.075 245 A CA 0.858 52.877 52.037 -0.029 0.000 0.777 245 A CB 0.422 19.401 19.000 -0.035 0.000 1.013 245 A HN 1.132 nan 8.150 nan 0.000 0.493 246 S N 1.805 117.483 115.700 -0.037 0.000 2.565 246 S HA 0.568 5.041 4.470 0.004 0.000 0.274 246 S C -0.068 174.485 174.600 -0.078 0.000 1.309 246 S CA -0.056 58.113 58.200 -0.053 0.000 1.043 246 S CB 0.462 63.633 63.200 -0.047 0.000 0.939 246 S HN 0.629 nan 8.310 nan 0.000 0.504 247 M N 2.680 122.219 119.600 -0.103 0.000 2.518 247 M HA 0.483 4.965 4.480 0.004 0.000 0.300 247 M C -0.781 175.395 176.300 -0.207 0.000 1.175 247 M CA -0.558 54.656 55.300 -0.143 0.000 0.890 247 M CB 2.368 34.907 32.600 -0.102 0.000 1.710 247 M HN 0.465 nan 8.290 nan 0.000 0.453 248 R N 0.981 121.272 120.500 -0.348 0.000 2.480 248 R HA 0.561 4.903 4.340 0.004 0.000 0.306 248 R C -1.011 175.176 176.300 -0.189 0.000 0.958 248 R CA -0.625 55.249 56.100 -0.376 0.000 0.861 248 R CB 2.284 32.135 30.300 -0.748 0.000 1.171 248 R HN 0.656 nan 8.270 nan 0.000 0.445 249 S N 3.136 118.798 115.700 -0.063 0.000 2.437 249 S HA 0.508 4.980 4.470 0.004 0.000 0.305 249 S C -0.997 173.640 174.600 0.061 0.000 1.109 249 S CA -0.685 57.523 58.200 0.014 0.000 1.099 249 S CB 0.518 63.710 63.200 -0.014 0.000 1.004 249 S HN 0.336 nan 8.310 nan 0.000 0.475 250 L N 5.142 126.455 121.223 0.149 0.000 2.345 250 L HA 0.501 4.843 4.340 0.004 0.000 0.274 250 L C 0.303 177.295 176.870 0.204 0.000 0.999 250 L CA -0.132 54.836 54.840 0.213 0.000 0.849 250 L CB 1.404 43.698 42.059 0.391 0.000 1.220 250 L HN 0.693 nan 8.230 nan 0.000 0.422 251 R N 2.687 123.277 120.500 0.149 0.000 2.288 251 R HA 0.309 4.651 4.340 0.004 0.000 0.330 251 R C 0.509 176.918 176.300 0.182 0.000 1.069 251 R CA 0.104 56.281 56.100 0.129 0.000 0.941 251 R CB 0.596 30.936 30.300 0.067 0.000 0.998 251 R HN 0.562 nan 8.270 nan 0.000 0.452 252 V N 2.714 122.700 119.914 0.120 0.000 3.556 252 V HA 0.297 4.419 4.120 0.004 0.000 0.287 252 V C 0.121 176.242 176.094 0.045 0.000 1.422 252 V CA -0.197 62.145 62.300 0.071 0.000 1.038 252 V CB 0.049 31.888 31.823 0.027 0.000 0.850 252 V HN 0.448 nan 8.190 nan 0.000 0.437 253 L N 2.865 124.118 121.223 0.050 0.000 2.334 253 L HA 0.578 4.920 4.340 0.004 0.000 0.276 253 L C 0.244 177.131 176.870 0.028 0.000 1.014 253 L CA -0.686 54.171 54.840 0.029 0.000 0.815 253 L CB 1.748 43.820 42.059 0.021 0.000 1.268 253 L HN 0.377 nan 8.230 nan 0.000 0.428 254 N N 0.133 118.843 118.700 0.016 0.000 2.328 254 N HA 0.040 4.782 4.740 0.004 0.000 0.277 254 N C 0.812 176.329 175.510 0.011 0.000 1.286 254 N CA -0.448 52.610 53.050 0.015 0.000 0.949 254 N CB -0.047 38.447 38.487 0.010 0.000 1.136 254 N HN 0.592 nan 8.380 nan 0.000 0.550 255 c N -1.152 117.454 118.600 0.010 0.000 2.419 255 c HA -0.044 4.528 4.570 0.004 0.000 0.281 255 c C 1.913 176.004 174.090 0.003 0.000 1.336 255 c CA 0.635 56.969 56.329 0.010 0.000 1.770 255 c CB -1.188 41.327 42.510 0.009 0.000 1.929 255 c HN 0.672 nan 8.230 nan 0.000 0.509 256 Q N 0.284 120.082 119.800 -0.004 0.000 2.320 256 Q HA 0.239 4.581 4.340 0.004 0.000 0.201 256 Q C 1.321 177.300 176.000 -0.034 0.000 0.910 256 Q CA 0.896 56.691 55.803 -0.013 0.000 0.946 256 Q CB -0.449 28.284 28.738 -0.008 0.000 1.062 256 Q HN 0.667 nan 8.270 nan 0.000 0.503 257 G N 1.534 110.311 108.800 -0.039 0.000 2.143 257 G HA2 -0.309 3.654 3.960 0.004 0.000 0.248 257 G HA3 -0.309 3.654 3.960 0.004 0.000 0.248 257 G C -0.088 174.780 174.900 -0.052 0.000 0.991 257 G CA 0.485 45.538 45.100 -0.079 0.000 0.689 257 G HN 0.340 nan 8.290 nan 0.000 0.522 258 K N 0.231 120.618 120.400 -0.021 0.000 2.138 258 K HA 0.652 4.974 4.320 0.004 0.000 0.263 258 K C 0.732 177.332 176.600 -0.001 0.000 0.965 258 K CA 0.132 56.414 56.287 -0.007 0.000 0.868 258 K CB 1.025 33.525 32.500 -0.001 0.000 1.083 258 K HN 0.379 nan 8.250 nan 0.000 0.443 259 G N 0.505 109.306 108.800 0.002 0.000 3.058 259 G HA2 0.499 4.461 3.960 0.004 0.000 0.282 259 G HA3 0.499 4.461 3.960 0.004 0.000 0.282 259 G C -1.089 173.808 174.900 -0.004 0.000 1.248 259 G CA -0.532 44.568 45.100 0.001 0.000 0.822 259 G HN 0.615 nan 8.290 nan 0.000 0.579 260 T N -3.148 111.399 114.554 -0.012 0.000 2.901 260 T HA 0.502 4.854 4.350 0.004 0.000 0.293 260 T C 0.970 175.653 174.700 -0.029 0.000 1.084 260 T CA -0.139 61.950 62.100 -0.019 0.000 1.008 260 T CB 1.525 70.379 68.868 -0.023 0.000 1.170 260 T HN 0.429 nan 8.240 nan 0.000 0.509 261 V N 1.661 121.554 119.914 -0.034 0.000 2.287 261 V HA -0.201 3.921 4.120 0.004 0.000 0.248 261 V C 3.130 179.190 176.094 -0.056 0.000 1.053 261 V CA 2.795 65.067 62.300 -0.047 0.000 1.027 261 V CB -1.205 30.584 31.823 -0.056 0.000 0.646 261 V HN 1.108 nan 8.190 nan 0.000 0.447 262 S N 0.849 116.517 115.700 -0.054 0.000 2.382 262 S HA -0.128 4.344 4.470 0.004 0.000 0.228 262 S C 2.089 176.640 174.600 -0.082 0.000 1.027 262 S CA 1.543 59.707 58.200 -0.061 0.000 0.991 262 S CB -1.000 62.170 63.200 -0.049 0.000 0.823 262 S HN 0.562 nan 8.310 nan 0.000 0.469 263 G N 1.105 109.858 108.800 -0.077 0.000 2.422 263 G HA2 -0.084 3.879 3.960 0.004 0.000 0.218 263 G HA3 -0.084 3.879 3.960 0.004 0.000 0.218 263 G C 1.452 176.271 174.900 -0.134 0.000 1.140 263 G CA 1.278 46.314 45.100 -0.107 0.000 0.775 263 G HN 0.566 nan 8.290 nan 0.000 0.545 264 T N 1.436 115.936 114.554 -0.090 0.000 2.777 264 T HA -0.008 4.344 4.350 0.004 0.000 0.266 264 T C 2.405 177.043 174.700 -0.104 0.000 1.040 264 T CA 0.686 62.738 62.100 -0.080 0.000 1.141 264 T CB -0.175 68.666 68.868 -0.043 0.000 0.868 264 T HN 0.147 nan 8.240 nan 0.000 0.444 265 L N 0.299 121.461 121.223 -0.101 0.000 2.042 265 L HA -0.066 4.276 4.340 0.004 0.000 0.210 265 L C 2.448 179.239 176.870 -0.131 0.000 1.076 265 L CA 1.253 56.034 54.840 -0.098 0.000 0.749 265 L CB -0.581 41.429 42.059 -0.082 0.000 0.893 265 L HN 0.283 nan 8.230 nan 0.000 0.432 266 I N -0.361 120.093 120.570 -0.193 0.000 2.226 266 I HA -0.209 3.963 4.170 0.004 0.000 0.245 266 I C 2.633 178.501 176.117 -0.415 0.000 1.100 266 I CA 1.401 62.528 61.300 -0.287 0.000 1.374 266 I CB -0.828 36.957 38.000 -0.358 0.000 1.057 266 I HN 0.272 nan 8.210 nan 0.000 0.413 267 G N 1.163 109.683 108.800 -0.467 0.000 2.446 267 G HA2 -0.206 3.756 3.960 0.004 0.000 0.217 267 G HA3 -0.206 3.756 3.960 0.004 0.000 0.217 267 G C 1.701 176.568 174.900 -0.054 0.000 1.168 267 G CA 0.545 45.464 45.100 -0.302 0.000 0.771 267 G HN 0.262 nan 8.290 nan 0.000 0.551 268 L N 0.284 121.460 121.223 -0.078 0.000 2.042 268 L HA -0.106 4.236 4.340 0.004 0.000 0.210 268 L C 2.796 179.633 176.870 -0.054 0.000 1.076 268 L CA 1.640 56.442 54.840 -0.064 0.000 0.749 268 L CB -0.423 41.597 42.059 -0.065 0.000 0.893 268 L HN 0.383 nan 8.230 nan 0.000 0.432 269 E N 0.196 120.371 120.200 -0.042 0.000 2.110 269 E HA -0.278 4.075 4.350 0.004 0.000 0.193 269 E C 2.178 178.796 176.600 0.029 0.000 0.988 269 E CA 1.307 57.695 56.400 -0.019 0.000 0.804 269 E CB -0.098 29.590 29.700 -0.021 0.000 0.745 269 E HN 0.427 nan 8.360 nan 0.000 0.458 270 F N 1.185 121.104 119.950 -0.052 0.000 2.186 270 F HA -0.077 4.452 4.527 0.004 0.000 0.299 270 F C 1.980 177.767 175.800 -0.023 0.000 1.090 270 F CA 1.153 59.179 58.000 0.043 0.000 1.307 270 F CB -0.075 39.062 39.000 0.229 0.000 1.019 270 F HN -0.025 nan 8.300 nan 0.000 0.489 271 I N 0.080 120.614 120.570 -0.060 0.000 2.163 271 I HA -0.332 3.841 4.170 0.004 0.000 0.243 271 I C 2.558 178.510 176.117 -0.275 0.000 1.085 271 I CA 1.472 62.556 61.300 -0.360 0.000 1.347 271 I CB -0.500 37.216 38.000 -0.474 0.000 1.044 271 I HN 0.069 nan 8.210 nan 0.000 0.408 272 R N 1.821 122.216 120.500 -0.174 0.000 2.083 272 R HA -0.227 4.115 4.340 0.004 0.000 0.237 272 R C 2.153 178.370 176.300 -0.138 0.000 1.137 272 R CA 1.969 57.992 56.100 -0.129 0.000 0.951 272 R CB -0.564 29.685 30.300 -0.086 0.000 0.851 272 R HN 0.284 nan 8.270 nan 0.000 0.434 273 K N -0.437 119.863 120.400 -0.166 0.000 2.032 273 K HA -0.083 4.239 4.320 0.004 0.000 0.209 273 K C 1.910 178.382 176.600 -0.214 0.000 1.048 273 K CA 1.954 58.135 56.287 -0.176 0.000 0.927 273 K CB -0.198 32.191 32.500 -0.184 0.000 0.712 273 K HN 0.192 nan 8.250 nan 0.000 0.441 274 S N 0.864 116.370 115.700 -0.322 0.000 2.382 274 S HA -0.211 4.261 4.470 0.004 0.000 0.228 274 S C 1.891 176.428 174.600 -0.104 0.000 1.027 274 S CA 1.444 59.502 58.200 -0.237 0.000 0.991 274 S CB -0.262 62.803 63.200 -0.224 0.000 0.823 274 S HN 0.489 nan 8.310 nan 0.000 0.469 275 Q N 0.757 120.498 119.800 -0.098 0.000 2.224 275 Q HA -0.050 4.292 4.340 0.004 0.000 0.203 275 Q C 1.896 177.868 176.000 -0.046 0.000 0.970 275 Q CA 0.992 56.764 55.803 -0.051 0.000 0.865 275 Q CB -0.176 28.528 28.738 -0.057 0.000 0.922 275 Q HN 0.508 nan 8.270 nan 0.000 0.445 276 L N -0.393 120.793 121.223 -0.061 0.000 2.131 276 L HA -0.065 4.277 4.340 0.004 0.000 0.206 276 L C 2.193 179.040 176.870 -0.039 0.000 1.087 276 L CA 0.449 55.262 54.840 -0.046 0.000 0.767 276 L CB -0.012 42.018 42.059 -0.048 0.000 0.917 276 L HN 0.075 nan 8.230 nan 0.000 0.441 277 V N -1.901 117.982 119.914 -0.051 0.000 2.992 277 V HA 0.016 4.139 4.120 0.004 0.000 0.250 277 V C 0.786 176.864 176.094 -0.026 0.000 1.090 277 V CA 0.830 63.106 62.300 -0.039 0.000 1.101 277 V CB 0.001 31.793 31.823 -0.050 0.000 0.743 277 V HN 0.378 nan 8.190 nan 0.000 0.468 278 Q N 0.674 120.459 119.800 -0.025 0.000 3.230 278 Q HA 0.257 4.599 4.340 0.004 0.000 0.303 278 Q C -2.672 173.330 176.000 0.003 0.000 0.884 278 Q CA -1.228 54.571 55.803 -0.007 0.000 0.859 278 Q CB 1.442 30.181 28.738 0.001 0.000 1.432 278 Q HN 0.379 nan 8.270 nan 0.000 0.403 279 P HA 0.042 nan 4.420 nan 0.000 0.268 279 P C 0.923 178.230 177.300 0.010 0.000 1.541 279 P CA 0.062 63.166 63.100 0.006 0.000 1.093 279 P CB 0.524 32.223 31.700 -0.002 0.000 1.551 280 V N 0.986 120.911 119.914 0.018 0.000 3.590 280 V HA 0.560 4.682 4.120 0.004 0.000 0.265 280 V C 0.763 176.867 176.094 0.016 0.000 1.239 280 V CA 0.844 63.153 62.300 0.015 0.000 1.117 280 V CB -0.366 31.466 31.823 0.015 0.000 0.818 280 V HN 0.582 nan 8.190 nan 0.000 0.451 281 G N -0.328 108.485 108.800 0.022 0.000 2.323 281 G HA2 0.404 4.366 3.960 0.004 0.000 0.291 281 G HA3 0.404 4.366 3.960 0.004 0.000 0.291 281 G C -3.413 171.504 174.900 0.027 0.000 1.278 281 G CA -0.450 44.663 45.100 0.021 0.000 0.860 281 G HN 0.134 nan 8.290 nan 0.000 0.504 282 P HA 0.497 nan 4.420 nan 0.000 0.268 282 P C -0.794 176.534 177.300 0.046 0.000 1.208 282 P CA -0.154 62.963 63.100 0.028 0.000 0.777 282 P CB 0.792 32.505 31.700 0.022 0.000 0.875 283 L N 3.126 124.380 121.223 0.052 0.000 2.381 283 L HA 0.395 4.737 4.340 0.004 0.000 0.274 283 L C -1.016 175.901 176.870 0.079 0.000 0.988 283 L CA -0.467 54.427 54.840 0.090 0.000 0.824 283 L CB 2.046 44.157 42.059 0.088 0.000 1.263 283 L HN 0.052 nan 8.230 nan 0.000 0.410 284 V N 5.136 125.112 119.914 0.104 0.000 2.417 284 V HA 0.528 4.650 4.120 0.004 0.000 0.291 284 V C -0.464 175.708 176.094 0.130 0.000 1.024 284 V CA -0.788 61.562 62.300 0.083 0.000 0.861 284 V CB 1.866 33.721 31.823 0.053 0.000 0.985 284 V HN 0.406 nan 8.190 nan 0.000 0.436 285 V N 6.136 126.106 119.914 0.094 0.000 2.347 285 V HA 0.401 4.523 4.120 0.004 0.000 0.280 285 V C -0.287 175.855 176.094 0.080 0.000 1.021 285 V CA -0.532 61.833 62.300 0.110 0.000 0.847 285 V CB 1.515 33.365 31.823 0.045 0.000 0.990 285 V HN 0.674 nan 8.190 nan 0.000 0.444 286 L N 7.049 128.328 121.223 0.093 0.000 2.264 286 L HA 0.534 4.877 4.340 0.004 0.000 0.289 286 L C -0.488 176.424 176.870 0.069 0.000 1.044 286 L CA 0.253 55.131 54.840 0.064 0.000 0.807 286 L CB 0.847 42.934 42.059 0.046 0.000 1.192 286 L HN 0.574 nan 8.230 nan 0.000 0.425 287 L N 8.451 129.706 121.223 0.055 0.000 2.435 287 L HA 0.423 4.765 4.340 0.004 0.000 0.253 287 L C -1.888 175.018 176.870 0.060 0.000 1.087 287 L CA -1.210 53.663 54.840 0.055 0.000 0.950 287 L CB 1.133 43.215 42.059 0.039 0.000 1.304 287 L HN 0.529 nan 8.230 nan 0.000 0.453 288 P HA 0.177 nan 4.420 nan 0.000 0.220 288 P C -0.988 176.380 177.300 0.114 0.000 1.793 288 P CA -0.106 63.060 63.100 0.110 0.000 0.917 288 P CB -0.041 31.754 31.700 0.157 0.000 1.755 289 L N -3.436 117.830 121.223 0.072 0.000 2.491 289 L HA 1.030 5.372 4.340 0.004 0.000 0.254 289 L C -1.211 175.699 176.870 0.066 0.000 1.048 289 L CA -1.499 53.375 54.840 0.057 0.000 0.855 289 L CB 1.231 43.319 42.059 0.049 0.000 1.466 289 L HN -0.132 nan 8.230 nan 0.000 0.409 290 A N -0.870 122.005 122.820 0.092 0.000 2.574 290 A HA 0.980 5.302 4.320 0.004 0.000 0.297 290 A C -0.558 177.119 177.584 0.155 0.000 1.062 290 A CA 0.128 52.248 52.037 0.138 0.000 0.686 290 A CB 1.376 20.483 19.000 0.179 0.000 1.285 290 A HN 1.421 nan 8.150 nan 0.000 0.403 291 G N -0.386 108.504 108.800 0.149 0.000 3.135 291 G HA2 0.718 4.680 3.960 0.004 0.000 0.278 291 G HA3 0.718 4.680 3.960 0.004 0.000 0.278 291 G C 0.262 175.248 174.900 0.144 0.000 1.302 291 G CA -0.032 45.138 45.100 0.116 0.000 0.880 291 G HN 1.475 nan 8.290 nan 0.000 0.574 292 G N -1.611 107.198 108.800 0.016 0.000 2.636 292 G HA2 0.384 4.346 3.960 0.004 0.000 0.246 292 G HA3 0.384 4.346 3.960 0.004 0.000 0.246 292 G C -0.209 174.667 174.900 -0.040 0.000 1.216 292 G CA -0.234 44.818 45.100 -0.079 0.000 0.854 292 G HN 0.757 nan 8.290 nan 0.000 0.572 293 Y N 0.770 120.976 120.300 -0.157 0.000 2.881 293 Y HA 0.229 4.780 4.550 0.003 0.000 0.335 293 Y C 0.623 176.488 175.900 -0.058 0.000 1.263 293 Y CA 0.883 58.928 58.100 -0.092 0.000 1.572 293 Y CB 0.441 38.835 38.460 -0.111 0.000 1.237 293 Y HN 0.454 nan 8.280 nan 0.000 0.568 294 S N 6.810 121.980 115.700 -0.884 0.000 2.672 294 S HA 0.315 4.787 4.470 0.004 0.000 0.291 294 S C 0.650 174.812 174.600 -0.729 0.000 1.145 294 S CA -0.844 56.988 58.200 -0.614 0.000 1.013 294 S CB 1.148 64.177 63.200 -0.286 0.000 1.017 294 S HN 0.979 nan 8.310 nan 0.000 0.487 295 R N 3.406 123.589 120.500 -0.529 0.000 2.081 295 R HA -0.049 4.293 4.340 0.004 0.000 0.235 295 R C 1.863 178.058 176.300 -0.174 0.000 1.131 295 R CA 2.068 57.999 56.100 -0.282 0.000 0.960 295 R CB -0.525 29.737 30.300 -0.063 0.000 0.856 295 R HN 0.605 nan 8.270 nan 0.000 0.436 296 V N 0.766 120.593 119.914 -0.146 0.000 2.379 296 V HA -0.171 3.951 4.120 0.004 0.000 0.245 296 V C 2.086 178.120 176.094 -0.098 0.000 1.044 296 V CA 1.543 63.785 62.300 -0.097 0.000 1.036 296 V CB -0.221 31.556 31.823 -0.077 0.000 0.664 296 V HN 0.366 nan 8.190 nan 0.000 0.453 297 L N 0.923 122.071 121.223 -0.125 0.000 2.056 297 L HA -0.142 4.201 4.340 0.004 0.000 0.207 297 L C 2.192 179.006 176.870 -0.093 0.000 1.078 297 L CA 2.291 57.069 54.840 -0.103 0.000 0.749 297 L CB -1.198 40.795 42.059 -0.110 0.000 0.901 297 L HN 0.424 nan 8.230 nan 0.000 0.433 298 N N -0.923 117.700 118.700 -0.128 0.000 2.223 298 N HA -0.171 4.571 4.740 0.004 0.000 0.185 298 N C 1.702 177.186 175.510 -0.043 0.000 1.016 298 N CA 0.980 53.983 53.050 -0.078 0.000 0.863 298 N CB -0.059 38.377 38.487 -0.084 0.000 0.983 298 N HN 0.482 nan 8.380 nan 0.000 0.429 299 A N 1.225 124.014 122.820 -0.052 0.000 1.929 299 A HA 0.110 4.433 4.320 0.004 0.000 0.216 299 A C 2.344 179.909 177.584 -0.032 0.000 1.176 299 A CA 1.300 53.319 52.037 -0.031 0.000 0.628 299 A CB -0.546 18.436 19.000 -0.030 0.000 0.816 299 A HN 0.311 nan 8.150 nan 0.000 0.444 300 A N -0.725 122.070 122.820 -0.042 0.000 1.902 300 A HA -0.187 4.135 4.320 0.004 0.000 0.217 300 A C 2.284 179.846 177.584 -0.037 0.000 1.181 300 A CA 1.737 53.749 52.037 -0.042 0.000 0.623 300 A CB -1.292 17.678 19.000 -0.050 0.000 0.818 300 A HN 0.596 nan 8.150 nan 0.000 0.443 301 C N -1.057 118.223 119.300 -0.033 0.000 2.429 301 C HA -0.122 4.341 4.460 0.004 0.000 0.277 301 C C 2.833 177.813 174.990 -0.017 0.000 1.262 301 C CA 1.226 60.230 59.018 -0.024 0.000 1.733 301 C CB -1.271 26.459 27.740 -0.017 0.000 2.010 301 C HN 0.773 nan 8.230 nan 0.000 0.483 302 Q N 0.583 120.375 119.800 -0.013 0.000 2.050 302 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 302 Q C 2.543 178.536 176.000 -0.012 0.000 0.980 302 Q CA 1.391 57.190 55.803 -0.007 0.000 0.840 302 Q CB -0.197 28.540 28.738 -0.001 0.000 0.898 302 Q HN 0.555 nan 8.270 nan 0.000 0.424 303 R N 0.101 120.590 120.500 -0.017 0.000 2.091 303 R HA -0.160 4.182 4.340 0.004 0.000 0.238 303 R C 2.332 178.617 176.300 -0.025 0.000 1.136 303 R CA 0.940 57.028 56.100 -0.020 0.000 0.959 303 R CB -0.655 29.631 30.300 -0.025 0.000 0.856 303 R HN 0.290 nan 8.270 nan 0.000 0.437 304 L N 0.555 121.760 121.223 -0.030 0.000 2.046 304 L HA -0.085 4.257 4.340 0.004 0.000 0.208 304 L C 2.394 179.247 176.870 -0.027 0.000 1.077 304 L CA 1.886 56.704 54.840 -0.036 0.000 0.747 304 L CB -0.999 41.034 42.059 -0.043 0.000 0.896 304 L HN 0.134 nan 8.230 nan 0.000 0.432 305 A N -1.091 121.718 122.820 -0.019 0.000 1.972 305 A HA -0.176 4.147 4.320 0.004 0.000 0.219 305 A C 2.215 179.791 177.584 -0.013 0.000 1.169 305 A CA 1.114 53.143 52.037 -0.013 0.000 0.635 305 A CB -0.389 18.606 19.000 -0.008 0.000 0.810 305 A HN 0.315 nan 8.150 nan 0.000 0.446 306 R N -0.222 120.270 120.500 -0.013 0.000 2.189 306 R HA 0.031 4.373 4.340 0.004 0.000 0.223 306 R C 1.797 178.089 176.300 -0.014 0.000 1.092 306 R CA 1.141 57.234 56.100 -0.011 0.000 0.989 306 R CB -1.093 29.201 30.300 -0.010 0.000 0.876 306 R HN 0.496 nan 8.270 nan 0.000 0.457 307 A N -0.339 122.471 122.820 -0.018 0.000 2.307 307 A HA 0.389 4.712 4.320 0.004 0.000 0.218 307 A C 1.213 178.786 177.584 -0.018 0.000 1.228 307 A CA 0.658 52.683 52.037 -0.020 0.000 0.857 307 A CB 0.027 19.010 19.000 -0.027 0.000 0.897 307 A HN 0.367 nan 8.150 nan 0.000 0.495 308 G N -1.672 107.119 108.800 -0.016 0.000 2.176 308 G HA2 -0.183 3.780 3.960 0.004 0.000 0.232 308 G HA3 -0.183 3.780 3.960 0.004 0.000 0.232 308 G C 0.126 175.019 174.900 -0.011 0.000 0.986 308 G CA 0.021 45.113 45.100 -0.013 0.000 0.643 308 G HN 0.726 nan 8.290 nan 0.000 0.522 309 V N 1.167 121.072 119.914 -0.014 0.000 2.546 309 V HA 0.515 4.637 4.120 0.004 0.000 0.284 309 V C 0.842 176.933 176.094 -0.005 0.000 1.050 309 V CA -0.581 61.712 62.300 -0.010 0.000 0.981 309 V CB 1.843 33.650 31.823 -0.027 0.000 0.990 309 V HN 0.220 nan 8.190 nan 0.000 0.474 310 V N 6.801 126.718 119.914 0.005 0.000 2.334 310 V HA 0.338 4.460 4.120 0.004 0.000 0.267 310 V C -0.154 175.948 176.094 0.013 0.000 1.040 310 V CA -0.307 61.997 62.300 0.006 0.000 0.866 310 V CB 0.942 32.770 31.823 0.008 0.000 1.019 310 V HN 0.573 nan 8.190 nan 0.000 0.468 311 L N 6.163 127.390 121.223 0.007 0.000 2.295 311 L HA 0.618 4.960 4.340 0.004 0.000 0.285 311 L C -0.213 176.664 176.870 0.012 0.000 1.035 311 L CA -0.095 54.752 54.840 0.012 0.000 0.806 311 L CB 1.817 43.879 42.059 0.004 0.000 1.214 311 L HN 0.345 nan 8.230 nan 0.000 0.426 312 V N 1.838 121.763 119.914 0.018 0.000 2.540 312 V HA 0.685 4.807 4.120 0.004 0.000 0.302 312 V C -0.097 176.007 176.094 0.017 0.000 1.035 312 V CA -0.426 61.882 62.300 0.013 0.000 0.873 312 V CB 1.947 33.778 31.823 0.014 0.000 0.992 312 V HN 0.803 nan 8.190 nan 0.000 0.428 313 T N 2.860 117.419 114.554 0.009 0.000 2.906 313 T HA 0.743 5.095 4.350 0.004 0.000 0.295 313 T C -0.258 174.444 174.700 0.003 0.000 1.075 313 T CA 0.022 62.131 62.100 0.015 0.000 1.005 313 T CB 1.705 70.585 68.868 0.019 0.000 1.136 313 T HN 1.057 nan 8.240 nan 0.000 0.498 314 A N 1.710 124.538 122.820 0.013 0.000 2.477 314 A HA 0.585 4.907 4.320 0.004 0.000 0.246 314 A C 1.586 179.156 177.584 -0.023 0.000 1.078 314 A CA 0.337 52.372 52.037 -0.003 0.000 0.770 314 A CB -0.212 18.796 19.000 0.012 0.000 1.011 314 A HN 1.181 nan 8.150 nan 0.000 0.494 315 A N 2.362 125.146 122.820 -0.059 0.000 2.019 315 A HA 0.428 4.751 4.320 0.004 0.000 0.219 315 A C 1.519 179.050 177.584 -0.088 0.000 1.164 315 A CA 1.613 53.604 52.037 -0.077 0.000 0.644 315 A CB -0.923 17.999 19.000 -0.129 0.000 0.805 315 A HN 2.861 nan 8.150 nan 0.000 0.449 316 G N -1.621 107.112 108.800 -0.111 0.000 2.650 316 G HA2 -0.011 3.951 3.960 0.004 0.000 0.686 316 G HA3 -0.011 3.951 3.960 0.004 0.000 0.686 316 G C -0.692 174.007 174.900 -0.336 0.000 1.205 316 G CA -0.221 44.757 45.100 -0.204 0.000 0.781 316 G HN 0.261 nan 8.290 nan 0.000 0.648 317 N N 0.116 118.358 118.700 -0.763 0.000 2.458 317 N HA 0.348 5.090 4.740 0.004 0.000 0.274 317 N C 0.209 175.272 175.510 -0.746 0.000 1.242 317 N CA -0.163 52.502 53.050 -0.641 0.000 0.904 317 N CB 0.013 38.174 38.487 -0.543 0.000 1.206 317 N HN 0.391 nan 8.380 nan 0.000 0.510 318 F N -0.189 119.682 119.950 -0.133 0.000 2.668 318 F HA 0.344 4.870 4.527 -0.002 0.000 0.301 318 F C 1.030 176.824 175.800 -0.011 0.000 1.106 318 F CA -0.660 57.291 58.000 -0.082 0.000 1.289 318 F CB 0.209 39.116 39.000 -0.155 0.000 1.006 318 F HN -0.099 nan 8.300 nan 0.000 0.535 319 R N 1.943 122.526 120.500 0.138 0.000 3.184 319 R HA -0.248 4.094 4.340 0.004 0.000 0.242 319 R C -1.031 175.331 176.300 0.104 0.000 0.907 319 R CA 0.663 56.900 56.100 0.229 0.000 0.618 319 R CB -1.306 29.134 30.300 0.233 0.000 1.016 319 R HN 0.411 nan 8.270 nan 0.000 0.469 320 D N -1.194 119.014 120.400 -0.321 0.000 2.610 320 D HA 0.158 4.800 4.640 0.004 0.000 0.271 320 D C -1.415 174.389 176.300 -0.827 0.000 1.174 320 D CA -0.669 53.129 54.000 -0.336 0.000 0.949 320 D CB 1.240 42.127 40.800 0.144 0.000 1.430 320 D HN 0.106 nan 8.370 nan 0.000 0.467 321 D N 0.404 120.613 120.400 -0.317 0.000 2.382 321 D HA 0.236 4.878 4.640 0.004 0.000 0.259 321 D C 0.767 177.103 176.300 0.060 0.000 1.224 321 D CA 0.071 53.994 54.000 -0.128 0.000 0.894 321 D CB 1.282 42.133 40.800 0.085 0.000 1.127 321 D HN 0.409 nan 8.370 nan 0.000 0.487 322 A N 3.602 126.433 122.820 0.020 0.000 2.024 322 A HA -0.193 4.129 4.320 0.004 0.000 0.220 322 A C 2.354 180.062 177.584 0.207 0.000 1.164 322 A CA 0.918 53.049 52.037 0.156 0.000 0.643 322 A CB -0.509 18.507 19.000 0.027 0.000 0.806 322 A HN 0.786 nan 8.150 nan 0.000 0.451 323 c N -0.697 117.969 118.600 0.110 0.000 2.430 323 c HA 0.021 4.593 4.570 0.004 0.000 0.288 323 c C 2.029 176.139 174.090 0.033 0.000 1.448 323 c CA 0.586 56.960 56.329 0.075 0.000 1.784 323 c CB -1.548 40.987 42.510 0.042 0.000 1.776 323 c HN 0.598 nan 8.230 nan 0.000 0.547 324 L N -1.465 119.740 121.223 -0.030 0.000 2.611 324 L HA 0.182 4.524 4.340 0.004 0.000 0.229 324 L C -0.217 176.347 176.870 -0.509 0.000 1.137 324 L CA 0.391 55.052 54.840 -0.298 0.000 0.901 324 L CB -0.345 41.433 42.059 -0.469 0.000 1.098 324 L HN 0.370 nan 8.230 nan 0.000 0.456 325 Y N -1.809 118.533 120.300 0.070 0.000 2.576 325 Y HA 0.500 5.050 4.550 0.000 0.000 0.346 325 Y C 0.124 176.061 175.900 0.062 0.000 1.018 325 Y CA -0.835 57.292 58.100 0.046 0.000 1.050 325 Y CB 2.049 40.530 38.460 0.035 0.000 1.280 325 Y HN -0.296 nan 8.280 nan 0.000 0.474 326 S N 1.580 117.385 115.700 0.175 0.000 2.536 326 S HA 0.355 4.827 4.470 0.004 0.000 0.287 326 S C -2.426 172.215 174.600 0.069 0.000 1.101 326 S CA -1.344 56.897 58.200 0.067 0.000 0.950 326 S CB 1.906 65.068 63.200 -0.063 0.000 1.056 326 S HN 0.418 nan 8.310 nan 0.000 0.481 327 P HA 0.182 nan 4.420 nan 0.000 0.249 327 P C 0.973 178.304 177.300 0.051 0.000 1.241 327 P CA 0.084 63.201 63.100 0.028 0.000 0.781 327 P CB -0.169 31.539 31.700 0.013 0.000 1.088 328 A N 1.356 124.226 122.820 0.082 0.000 1.927 328 A HA -0.253 4.070 4.320 0.004 0.000 0.220 328 A C 2.277 179.910 177.584 0.081 0.000 1.185 328 A CA 2.650 54.734 52.037 0.079 0.000 0.639 328 A CB -1.541 17.524 19.000 0.110 0.000 0.820 328 A HN 0.408 nan 8.150 nan 0.000 0.451 329 S N -0.717 115.054 115.700 0.119 0.000 2.562 329 S HA 0.492 4.964 4.470 0.004 0.000 0.221 329 S C 0.886 175.553 174.600 0.112 0.000 0.975 329 S CA 0.332 58.610 58.200 0.130 0.000 0.918 329 S CB -0.565 62.761 63.200 0.210 0.000 0.772 329 S HN 0.983 nan 8.310 nan 0.000 0.531 330 A N 3.060 125.928 122.820 0.080 0.000 2.451 330 A HA 0.496 4.818 4.320 0.004 0.000 0.266 330 A C -1.183 176.430 177.584 0.048 0.000 1.119 330 A CA -1.365 50.708 52.037 0.060 0.000 0.786 330 A CB 0.125 19.143 19.000 0.029 0.000 1.061 330 A HN 0.255 nan 8.150 nan 0.000 0.503 331 P HA -0.103 nan 4.420 nan 0.000 0.218 331 P C 0.612 177.929 177.300 0.028 0.000 1.149 331 P CA 1.173 64.298 63.100 0.042 0.000 0.817 331 P CB 0.242 31.970 31.700 0.046 0.000 0.785 332 E N -0.764 119.450 120.200 0.023 0.000 2.511 332 E HA -0.004 4.348 4.350 0.004 0.000 0.196 332 E C 0.766 177.371 176.600 0.008 0.000 1.066 332 E CA 0.104 56.512 56.400 0.013 0.000 0.871 332 E CB -0.485 29.221 29.700 0.009 0.000 0.863 332 E HN 0.218 nan 8.360 nan 0.000 0.520 333 V N -1.394 118.527 119.914 0.011 0.000 2.834 333 V HA 0.410 4.533 4.120 0.004 0.000 0.313 333 V C 0.162 176.257 176.094 0.003 0.000 1.060 333 V CA -1.086 61.218 62.300 0.007 0.000 0.989 333 V CB 1.420 33.248 31.823 0.009 0.000 1.041 333 V HN -0.050 nan 8.190 nan 0.000 0.459 334 I N 2.844 123.413 120.570 -0.001 0.000 2.301 334 I HA 0.308 4.481 4.170 0.004 0.000 0.292 334 I C 0.314 176.420 176.117 -0.019 0.000 1.046 334 I CA 0.306 61.600 61.300 -0.009 0.000 1.282 334 I CB 1.055 39.051 38.000 -0.006 0.000 1.409 334 I HN 0.729 nan 8.210 nan 0.000 0.484 335 T N 6.245 120.777 114.554 -0.036 0.000 2.767 335 T HA 0.481 4.833 4.350 0.004 0.000 0.284 335 T C -0.148 174.482 174.700 -0.118 0.000 0.973 335 T CA -0.439 61.627 62.100 -0.057 0.000 0.996 335 T CB 1.416 70.256 68.868 -0.047 0.000 0.927 335 T HN 0.189 nan 8.240 nan 0.000 0.456 336 V N 2.840 122.682 119.914 -0.120 0.000 2.444 336 V HA 0.724 4.847 4.120 0.004 0.000 0.294 336 V C 0.724 176.694 176.094 -0.208 0.000 1.022 336 V CA -0.917 61.284 62.300 -0.165 0.000 0.850 336 V CB 1.610 33.391 31.823 -0.069 0.000 0.992 336 V HN 0.992 nan 8.190 nan 0.000 0.426 337 G N 2.650 111.192 108.800 -0.429 0.000 2.522 337 G HA2 0.728 4.691 3.960 0.004 0.000 0.304 337 G HA3 0.728 4.691 3.960 0.004 0.000 0.304 337 G C -0.497 174.459 174.900 0.094 0.000 1.210 337 G CA -0.287 44.637 45.100 -0.294 0.000 0.960 337 G HN 1.127 nan 8.290 nan 0.000 0.497 338 A N 0.096 123.093 122.820 0.295 0.000 2.331 338 A HA 0.812 5.134 4.320 0.004 0.000 0.320 338 A C 0.271 177.972 177.584 0.196 0.000 1.138 338 A CA -0.302 51.860 52.037 0.207 0.000 0.790 338 A CB 1.115 20.174 19.000 0.098 0.000 1.206 338 A HN 1.233 nan 8.150 nan 0.000 0.470 339 T N -0.054 114.578 114.554 0.129 0.000 2.924 339 T HA 0.673 5.025 4.350 0.004 0.000 0.291 339 T C -0.095 174.640 174.700 0.057 0.000 1.045 339 T CA -0.873 61.224 62.100 -0.005 0.000 1.015 339 T CB 1.355 70.204 68.868 -0.032 0.000 1.103 339 T HN 0.777 nan 8.240 nan 0.000 0.496 340 N N 0.216 118.874 118.700 -0.069 0.000 2.604 340 N HA 0.537 5.279 4.740 0.004 0.000 0.297 340 N C 1.326 176.592 175.510 -0.407 0.000 1.266 340 N CA -0.595 52.371 53.050 -0.140 0.000 0.961 340 N CB 0.041 38.401 38.487 -0.212 0.000 1.166 340 N HN 0.741 nan 8.380 nan 0.000 0.601 341 A N -1.272 120.949 122.820 -0.998 0.000 2.125 341 A HA -0.124 4.198 4.320 0.004 0.000 0.219 341 A C 1.265 178.537 177.584 -0.520 0.000 1.156 341 A CA 1.142 52.400 52.037 -1.299 0.000 0.671 341 A CB -0.702 17.338 19.000 -1.600 0.000 0.794 341 A HN 0.649 nan 8.150 nan 0.000 0.459 342 Q N -0.265 119.316 119.800 -0.364 0.000 2.280 342 Q HA 0.118 4.460 4.340 0.004 0.000 0.202 342 Q C -0.260 175.634 176.000 -0.176 0.000 0.903 342 Q CA 0.325 55.992 55.803 -0.227 0.000 0.948 342 Q CB 0.122 28.739 28.738 -0.203 0.000 1.058 342 Q HN 0.500 nan 8.270 nan 0.000 0.493 343 D N -0.108 120.197 120.400 -0.158 0.000 2.983 343 D HA -0.158 4.484 4.640 0.004 0.000 0.225 343 D C -0.580 175.600 176.300 -0.200 0.000 1.174 343 D CA 0.880 54.811 54.000 -0.115 0.000 0.831 343 D CB -0.315 40.443 40.800 -0.071 0.000 1.104 343 D HN 0.241 nan 8.370 nan 0.000 0.421 344 Q N -0.619 119.024 119.800 -0.262 0.000 2.215 344 Q HA 0.523 4.865 4.340 0.004 0.000 0.256 344 Q C -2.274 173.411 176.000 -0.525 0.000 0.972 344 Q CA -1.937 53.631 55.803 -0.391 0.000 0.889 344 Q CB 0.666 29.193 28.738 -0.351 0.000 1.281 344 Q HN 0.008 nan 8.270 nan 0.000 0.456 345 P HA 0.019 nan 4.420 nan 0.000 0.268 345 P C -0.508 176.209 177.300 -0.971 0.000 1.204 345 P CA -0.125 62.355 63.100 -1.033 0.000 0.768 345 P CB 0.454 31.113 31.700 -1.734 0.000 0.842 346 V N 4.201 123.829 119.914 -0.477 0.000 2.585 346 V HA 0.046 4.168 4.120 0.004 0.000 0.296 346 V C 0.847 176.904 176.094 -0.062 0.000 1.035 346 V CA 0.630 62.803 62.300 -0.210 0.000 1.084 346 V CB 0.128 31.921 31.823 -0.050 0.000 0.953 346 V HN 0.532 nan 8.190 nan 0.000 0.483 347 T N 7.280 121.884 114.554 0.083 0.000 2.806 347 T HA 0.595 4.947 4.350 0.004 0.000 0.290 347 T C -0.192 174.587 174.700 0.131 0.000 0.966 347 T CA -0.144 62.111 62.100 0.258 0.000 1.060 347 T CB 0.384 69.418 68.868 0.276 0.000 0.927 347 T HN 0.420 nan 8.240 nan 0.000 0.485 348 L N 3.828 125.127 121.223 0.126 0.000 2.433 348 L HA 0.538 4.880 4.340 0.004 0.000 0.256 348 L C 1.132 178.033 176.870 0.051 0.000 1.063 348 L CA -0.555 54.320 54.840 0.058 0.000 0.922 348 L CB 0.579 42.648 42.059 0.016 0.000 1.238 348 L HN 0.956 nan 8.230 nan 0.000 0.466 349 G N 1.896 110.725 108.800 0.049 0.000 2.561 349 G HA2 -0.393 3.569 3.960 0.004 0.000 0.289 349 G HA3 -0.393 3.569 3.960 0.004 0.000 0.289 349 G C 0.797 175.729 174.900 0.053 0.000 1.169 349 G CA 0.552 45.678 45.100 0.042 0.000 0.980 349 G HN 0.547 nan 8.290 nan 0.000 0.550 350 T N 0.239 114.822 114.554 0.047 0.000 3.088 350 T HA 0.529 4.882 4.350 0.004 0.000 0.259 350 T C 1.691 176.426 174.700 0.060 0.000 1.122 350 T CA 1.455 63.582 62.100 0.046 0.000 1.095 350 T CB 0.018 68.910 68.868 0.041 0.000 0.930 350 T HN 0.543 nan 8.240 nan 0.000 0.508 351 L N -0.330 120.939 121.223 0.078 0.000 2.790 351 L HA 0.822 5.164 4.340 0.004 0.000 0.219 351 L C 1.029 178.005 176.870 0.177 0.000 2.006 351 L CA -0.761 54.142 54.840 0.104 0.000 2.500 351 L CB 0.402 42.505 42.059 0.073 0.000 2.732 351 L HN 0.404 nan 8.230 nan 0.000 0.605 352 G N -0.866 108.046 108.800 0.187 0.000 2.352 352 G HA2 0.104 4.066 3.960 0.004 0.000 0.283 352 G HA3 0.104 4.066 3.960 0.004 0.000 0.283 352 G C -1.153 173.920 174.900 0.290 0.000 1.308 352 G CA -0.207 45.084 45.100 0.317 0.000 0.892 352 G HN 0.449 nan 8.290 nan 0.000 0.504 353 T N 0.295 115.061 114.554 0.354 0.000 2.926 353 T HA 0.399 4.752 4.350 0.004 0.000 0.307 353 T C 0.761 175.674 174.700 0.355 0.000 1.059 353 T CA 0.061 62.325 62.100 0.273 0.000 1.122 353 T CB -0.057 68.984 68.868 0.289 0.000 0.972 353 T HN 0.534 nan 8.240 nan 0.000 0.545 354 N N 1.885 120.644 118.700 0.097 0.000 2.381 354 N HA 0.557 5.299 4.740 0.004 0.000 0.254 354 N C -0.414 175.103 175.510 0.012 0.000 1.264 354 N CA -0.268 52.700 53.050 -0.136 0.000 0.942 354 N CB 0.303 38.670 38.487 -0.200 0.000 1.190 354 N HN 0.632 nan 8.380 nan 0.000 0.495 355 F N -3.005 117.003 119.950 0.096 0.000 2.950 355 F HA 0.847 5.372 4.527 -0.003 0.000 0.327 355 F C 0.563 176.293 175.800 -0.117 0.000 1.197 355 F CA -0.694 57.254 58.000 -0.086 0.000 0.954 355 F CB 0.381 39.161 39.000 -0.366 0.000 1.442 355 F HN 0.660 nan 8.300 nan 0.000 0.509 356 G N 0.572 109.455 108.800 0.138 0.000 2.610 356 G HA2 -0.078 3.884 3.960 0.004 0.000 0.304 356 G HA3 -0.078 3.884 3.960 0.004 0.000 0.304 356 G C 0.176 175.045 174.900 -0.052 0.000 1.309 356 G CA -0.196 44.933 45.100 0.049 0.000 0.906 356 G HN 1.374 nan 8.290 nan 0.000 0.521 357 R N -1.195 119.271 120.500 -0.057 0.000 2.280 357 R HA 0.107 4.449 4.340 0.004 0.000 0.207 357 R C 1.929 178.230 176.300 0.002 0.000 1.043 357 R CA 1.909 57.977 56.100 -0.054 0.000 1.006 357 R CB -0.599 29.691 30.300 -0.016 0.000 0.885 357 R HN 0.467 nan 8.270 nan 0.000 0.467 358 c N 0.906 119.509 118.600 0.005 0.000 2.594 358 c HA 0.266 4.838 4.570 0.004 0.000 0.265 358 c C 0.784 174.856 174.090 -0.029 0.000 1.351 358 c CA -0.557 55.779 56.329 0.012 0.000 1.744 358 c CB -0.175 42.358 42.510 0.039 0.000 1.890 358 c HN 0.172 nan 8.230 nan 0.000 0.551 359 V N 2.468 122.336 119.914 -0.077 0.000 2.488 359 V HA 0.100 4.222 4.120 0.004 0.000 0.277 359 V C 0.716 176.728 176.094 -0.136 0.000 1.046 359 V CA 0.567 62.765 62.300 -0.169 0.000 0.986 359 V CB 0.889 32.522 31.823 -0.317 0.000 0.989 359 V HN 0.428 nan 8.190 nan 0.000 0.475 360 D N 3.852 124.178 120.400 -0.123 0.000 2.213 360 D HA 0.165 4.808 4.640 0.004 0.000 0.205 360 D C 0.392 176.655 176.300 -0.061 0.000 0.961 360 D CA 1.017 54.981 54.000 -0.060 0.000 0.853 360 D CB 0.792 41.572 40.800 -0.033 0.000 0.967 360 D HN 0.574 nan 8.370 nan 0.000 0.496 361 L N -3.940 117.192 121.223 -0.152 0.000 3.020 361 L HA 0.455 4.798 4.340 0.004 0.000 0.273 361 L C -1.652 175.054 176.870 -0.273 0.000 1.018 361 L CA -1.012 53.778 54.840 -0.083 0.000 0.950 361 L CB 1.112 43.188 42.059 0.029 0.000 1.510 361 L HN -0.343 nan 8.230 nan 0.000 0.404 362 F N 0.642 120.610 119.950 0.030 0.000 2.497 362 F HA 0.965 5.494 4.527 0.002 0.000 0.331 362 F C 0.629 176.430 175.800 0.001 0.000 1.060 362 F CA 0.138 58.151 58.000 0.023 0.000 0.989 362 F CB 2.063 41.086 39.000 0.038 0.000 1.245 362 F HN 0.872 nan 8.300 nan 0.000 0.486 363 A N 0.948 123.864 122.820 0.159 0.000 2.601 363 A HA 0.692 5.014 4.320 0.004 0.000 0.291 363 A C -3.052 174.486 177.584 -0.077 0.000 1.075 363 A CA -1.815 50.228 52.037 0.011 0.000 0.671 363 A CB 1.078 20.066 19.000 -0.021 0.000 1.277 363 A HN 0.376 nan 8.150 nan 0.000 0.417 364 P HA 0.272 nan 4.420 nan 0.000 0.261 364 P C 0.707 177.826 177.300 -0.302 0.000 1.183 364 P CA 1.293 64.169 63.100 -0.374 0.000 0.761 364 P CB 0.559 31.672 31.700 -0.977 0.000 0.785 365 G N 2.028 110.843 108.800 0.026 0.000 5.070 365 G HA2 0.115 4.078 3.960 0.004 0.000 0.249 365 G HA3 0.115 4.078 3.960 0.004 0.000 0.249 365 G C -0.489 174.489 174.900 0.131 0.000 0.931 365 G CA -0.039 45.105 45.100 0.073 0.000 0.753 365 G HN 0.483 nan 8.290 nan 0.000 0.320 366 E N 0.781 121.125 120.200 0.240 0.000 2.275 366 E HA 0.451 4.803 4.350 0.004 0.000 0.270 366 E C -0.689 176.120 176.600 0.348 0.000 0.882 366 E CA -0.605 55.922 56.400 0.211 0.000 0.758 366 E CB 1.513 31.277 29.700 0.106 0.000 1.195 366 E HN 0.028 nan 8.360 nan 0.000 0.419 367 D N 3.564 124.105 120.400 0.234 0.000 2.705 367 D HA -0.138 4.504 4.640 0.004 0.000 0.240 367 D C -1.028 175.486 176.300 0.356 0.000 1.137 367 D CA 0.472 54.632 54.000 0.267 0.000 0.677 367 D CB -0.584 40.357 40.800 0.236 0.000 1.049 367 D HN 0.324 nan 8.370 nan 0.000 0.427 368 I N 2.072 122.796 120.570 0.256 0.000 2.301 368 I HA 0.278 4.450 4.170 0.004 0.000 0.292 368 I C 1.240 177.519 176.117 0.270 0.000 1.046 368 I CA -0.707 60.722 61.300 0.214 0.000 1.282 368 I CB 0.307 38.459 38.000 0.252 0.000 1.409 368 I HN 0.155 nan 8.210 nan 0.000 0.484 369 I N 5.690 126.366 120.570 0.176 0.000 2.648 369 I HA 0.408 4.580 4.170 0.004 0.000 0.284 369 I C 1.005 177.185 176.117 0.104 0.000 1.153 369 I CA 0.618 62.031 61.300 0.188 0.000 1.426 369 I CB 0.667 38.726 38.000 0.098 0.000 1.381 369 I HN 0.749 nan 8.210 nan 0.000 0.571 370 G N 3.536 112.413 108.800 0.128 0.000 2.495 370 G HA2 0.591 4.553 3.960 0.004 0.000 0.294 370 G HA3 0.591 4.553 3.960 0.004 0.000 0.294 370 G C -1.462 173.322 174.900 -0.193 0.000 1.397 370 G CA -0.482 44.462 45.100 -0.260 0.000 0.790 370 G HN 0.780 nan 8.290 nan 0.000 0.486 371 A N -0.034 122.468 122.820 -0.530 0.000 2.520 371 A HA 0.564 4.886 4.320 0.004 0.000 0.245 371 A C 0.775 178.074 177.584 -0.474 0.000 1.072 371 A CA 0.985 52.481 52.037 -0.902 0.000 0.761 371 A CB 0.334 18.559 19.000 -1.293 0.000 1.004 371 A HN 1.774 nan 8.150 nan 0.000 0.499 372 S N 1.365 116.858 115.700 -0.345 0.000 2.437 372 S HA 0.371 4.843 4.470 0.004 0.000 0.305 372 S C 1.127 175.725 174.600 -0.004 0.000 1.109 372 S CA -0.053 58.104 58.200 -0.071 0.000 1.099 372 S CB 0.807 64.021 63.200 0.023 0.000 1.004 372 S HN 1.369 nan 8.310 nan 0.000 0.475 373 S N 3.151 118.853 115.700 0.004 0.000 2.660 373 S HA -0.009 4.463 4.470 0.004 0.000 0.228 373 S C 0.696 175.321 174.600 0.041 0.000 0.966 373 S CA 0.340 58.565 58.200 0.041 0.000 0.940 373 S CB -0.271 62.940 63.200 0.018 0.000 0.773 373 S HN 0.733 nan 8.310 nan 0.000 0.535 374 D N 1.314 121.736 120.400 0.038 0.000 2.224 374 D HA 0.079 4.721 4.640 0.004 0.000 0.205 374 D C 1.094 177.403 176.300 0.016 0.000 0.965 374 D CA 0.993 55.010 54.000 0.027 0.000 0.852 374 D CB 0.239 41.057 40.800 0.030 0.000 0.947 374 D HN 0.727 nan 8.370 nan 0.000 0.494 375 C N -2.269 117.039 119.300 0.012 0.000 3.275 375 C HA 0.470 4.932 4.460 0.004 0.000 0.340 375 C C 1.587 176.502 174.990 -0.124 0.000 1.366 375 C CA -0.111 58.887 59.018 -0.034 0.000 1.227 375 C CB 1.059 28.782 27.740 -0.028 0.000 1.512 375 C HN 0.074 nan 8.230 nan 0.000 0.461 376 S N -0.175 115.395 115.700 -0.217 0.000 2.522 376 S HA 0.011 4.483 4.470 0.004 0.000 0.227 376 S C 0.946 175.084 174.600 -0.769 0.000 0.986 376 S CA 1.519 59.432 58.200 -0.478 0.000 0.929 376 S CB -0.747 62.291 63.200 -0.270 0.000 0.769 376 S HN 1.850 nan 8.310 nan 0.000 0.529 377 T N -1.812 112.508 114.554 -0.389 0.000 3.228 377 T HA 0.465 4.817 4.350 0.004 0.000 0.278 377 T C 0.169 174.870 174.700 0.003 0.000 1.014 377 T CA -0.540 61.450 62.100 -0.185 0.000 0.904 377 T CB -0.921 67.928 68.868 -0.031 0.000 1.110 377 T HN 0.298 nan 8.240 nan 0.000 0.541 378 C N 1.581 120.831 119.300 -0.084 0.000 2.366 378 C HA 0.847 5.309 4.460 0.004 0.000 0.345 378 C C -0.621 174.290 174.990 -0.131 0.000 1.209 378 C CA -0.652 58.403 59.018 0.062 0.000 2.050 378 C CB -0.114 27.658 27.740 0.053 0.000 2.359 378 C HN 0.579 nan 8.230 nan 0.000 0.527 379 F N 1.237 121.263 119.950 0.127 0.000 2.588 379 F HA 0.787 5.316 4.527 0.003 0.000 0.314 379 F C 0.029 175.886 175.800 0.094 0.000 1.069 379 F CA -0.719 57.339 58.000 0.096 0.000 0.931 379 F CB 1.540 40.581 39.000 0.067 0.000 1.260 379 F HN 0.324 nan 8.300 nan 0.000 0.465 380 V N 0.903 120.992 119.914 0.291 0.000 3.120 380 V HA 0.647 4.769 4.120 0.004 0.000 0.303 380 V C -1.338 174.907 176.094 0.251 0.000 1.238 380 V CA -0.575 61.849 62.300 0.207 0.000 1.008 380 V CB 2.424 34.319 31.823 0.121 0.000 1.064 380 V HN 0.834 nan 8.190 nan 0.000 0.434 381 S N 5.071 120.862 115.700 0.152 0.000 2.462 381 S HA 0.752 5.225 4.470 0.004 0.000 0.294 381 S C -0.670 173.928 174.600 -0.004 0.000 1.144 381 S CA -0.343 57.944 58.200 0.146 0.000 1.088 381 S CB 1.273 64.555 63.200 0.137 0.000 1.009 381 S HN 0.793 nan 8.310 nan 0.000 0.484 382 Q N 1.975 121.719 119.800 -0.093 0.000 2.528 382 Q HA 0.700 5.043 4.340 0.004 0.000 0.289 382 Q C -1.256 174.729 176.000 -0.024 0.000 1.091 382 Q CA -1.036 54.650 55.803 -0.195 0.000 0.797 382 Q CB 2.475 30.870 28.738 -0.571 0.000 1.466 382 Q HN 0.687 nan 8.270 nan 0.000 0.436 383 S N -0.838 114.853 115.700 -0.014 0.000 2.541 383 S HA 0.931 5.403 4.470 0.004 0.000 0.271 383 S C -0.977 173.640 174.600 0.029 0.000 1.133 383 S CA -0.225 57.997 58.200 0.036 0.000 0.876 383 S CB 1.995 65.215 63.200 0.034 0.000 1.105 383 S HN 0.918 nan 8.310 nan 0.000 0.470 384 G N 0.542 109.366 108.800 0.040 0.000 2.347 384 G HA2 0.199 4.161 3.960 0.004 0.000 0.321 384 G HA3 0.199 4.161 3.960 0.004 0.000 0.321 384 G C 0.373 175.293 174.900 0.033 0.000 1.412 384 G CA 0.076 45.189 45.100 0.021 0.000 0.990 384 G HN 0.898 nan 8.290 nan 0.000 0.637 385 T N -1.870 112.687 114.554 0.005 0.000 3.007 385 T HA 0.013 4.365 4.350 0.004 0.000 0.270 385 T C 2.334 177.053 174.700 0.033 0.000 1.107 385 T CA 2.350 64.455 62.100 0.010 0.000 1.118 385 T CB -0.092 68.758 68.868 -0.030 0.000 0.889 385 T HN 0.592 nan 8.240 nan 0.000 0.506 386 S N 1.413 117.148 115.700 0.058 0.000 2.359 386 S HA -0.133 4.339 4.470 0.004 0.000 0.224 386 S C 2.330 176.973 174.600 0.071 0.000 1.035 386 S CA 1.136 59.388 58.200 0.086 0.000 1.018 386 S CB -0.298 63.009 63.200 0.178 0.000 0.876 386 S HN 0.553 nan 8.310 nan 0.000 0.448 387 Q N 0.854 120.708 119.800 0.091 0.000 2.119 387 Q HA 0.103 4.446 4.340 0.004 0.000 0.201 387 Q C 2.406 178.544 176.000 0.230 0.000 0.972 387 Q CA 1.295 57.184 55.803 0.143 0.000 0.847 387 Q CB -0.818 28.020 28.738 0.166 0.000 0.903 387 Q HN 0.564 nan 8.270 nan 0.000 0.433 388 A N 1.419 124.318 122.820 0.132 0.000 1.873 388 A HA -0.023 4.299 4.320 0.004 0.000 0.215 388 A C 2.385 180.029 177.584 0.100 0.000 1.186 388 A CA 1.894 53.982 52.037 0.084 0.000 0.616 388 A CB -0.754 18.268 19.000 0.035 0.000 0.823 388 A HN 0.353 nan 8.150 nan 0.000 0.442 389 A N -0.044 122.814 122.820 0.063 0.000 1.902 389 A HA 0.130 4.452 4.320 0.004 0.000 0.217 389 A C 2.507 180.117 177.584 0.042 0.000 1.181 389 A CA 2.177 54.238 52.037 0.040 0.000 0.623 389 A CB -1.074 17.942 19.000 0.027 0.000 0.818 389 A HN 1.113 nan 8.150 nan 0.000 0.443 390 A N -0.741 122.103 122.820 0.039 0.000 1.940 390 A HA -0.211 4.111 4.320 0.004 0.000 0.219 390 A C 1.911 179.453 177.584 -0.070 0.000 1.176 390 A CA 2.124 54.146 52.037 -0.026 0.000 0.631 390 A CB -0.922 18.037 19.000 -0.068 0.000 0.814 390 A HN 0.683 nan 8.150 nan 0.000 0.446 391 H N -0.867 118.167 119.070 -0.061 0.000 2.290 391 H HA -0.102 4.457 4.556 0.004 0.000 0.298 391 H C 2.091 177.381 175.328 -0.062 0.000 1.087 391 H CA 1.990 57.991 56.048 -0.078 0.000 1.291 391 H CB -0.330 29.379 29.762 -0.088 0.000 1.369 391 H HN 0.225 nan 8.280 nan 0.000 0.492 392 V N 0.496 120.463 119.914 0.087 0.000 2.490 392 V HA -0.248 3.874 4.120 0.004 0.000 0.250 392 V C 2.462 178.563 176.094 0.011 0.000 1.061 392 V CA 1.537 63.860 62.300 0.038 0.000 1.064 392 V CB -0.947 30.894 31.823 0.029 0.000 0.670 392 V HN 0.585 nan 8.190 nan 0.000 0.461 393 A N 0.458 123.278 122.820 0.001 0.000 1.929 393 A HA 0.013 4.336 4.320 0.004 0.000 0.216 393 A C 2.406 179.974 177.584 -0.027 0.000 1.176 393 A CA 1.589 53.621 52.037 -0.008 0.000 0.628 393 A CB -0.976 18.021 19.000 -0.005 0.000 0.816 393 A HN 0.503 nan 8.150 nan 0.000 0.444 394 G N 0.163 108.928 108.800 -0.058 0.000 2.418 394 G HA2 -0.169 3.793 3.960 0.004 0.000 0.217 394 G HA3 -0.169 3.793 3.960 0.004 0.000 0.217 394 G C 1.518 176.378 174.900 -0.066 0.000 1.158 394 G CA 1.122 46.173 45.100 -0.082 0.000 0.771 394 G HN 0.466 nan 8.290 nan 0.000 0.545 395 I N 1.324 121.864 120.570 -0.051 0.000 2.202 395 I HA -0.148 4.024 4.170 0.004 0.000 0.242 395 I C 3.327 179.438 176.117 -0.011 0.000 1.091 395 I CA 0.925 62.198 61.300 -0.044 0.000 1.368 395 I CB -0.297 37.692 38.000 -0.019 0.000 1.058 395 I HN 0.238 nan 8.210 nan 0.000 0.410 396 A N 0.941 123.763 122.820 0.003 0.000 1.917 396 A HA -0.261 4.061 4.320 0.004 0.000 0.219 396 A C 2.543 180.138 177.584 0.019 0.000 1.182 396 A CA 2.213 54.258 52.037 0.015 0.000 0.633 396 A CB -0.936 18.071 19.000 0.011 0.000 0.819 396 A HN 0.464 nan 8.150 nan 0.000 0.448 397 A N -0.779 122.045 122.820 0.007 0.000 1.902 397 A HA -0.142 4.180 4.320 0.004 0.000 0.217 397 A C 2.276 179.877 177.584 0.030 0.000 1.181 397 A CA 1.909 53.953 52.037 0.012 0.000 0.623 397 A CB -0.538 18.458 19.000 -0.007 0.000 0.818 397 A HN 0.545 nan 8.150 nan 0.000 0.443 398 M N -1.207 118.404 119.600 0.019 0.000 2.159 398 M HA -0.135 4.347 4.480 0.004 0.000 0.263 398 M C 2.371 178.793 176.300 0.204 0.000 1.063 398 M CA 1.613 56.952 55.300 0.066 0.000 1.110 398 M CB -0.411 32.133 32.600 -0.092 0.000 1.374 398 M HN 0.427 nan 8.290 nan 0.000 0.411 399 M N -0.260 119.434 119.600 0.156 0.000 2.175 399 M HA -0.178 4.305 4.480 0.004 0.000 0.264 399 M C 1.976 178.331 176.300 0.092 0.000 1.063 399 M CA 1.496 56.898 55.300 0.171 0.000 1.119 399 M CB -0.421 32.241 32.600 0.103 0.000 1.377 399 M HN 0.285 nan 8.290 nan 0.000 0.415 400 L N -0.974 120.287 121.223 0.063 0.000 2.240 400 L HA -0.078 4.265 4.340 0.004 0.000 0.211 400 L C 2.520 179.419 176.870 0.049 0.000 1.106 400 L CA 0.546 55.409 54.840 0.038 0.000 0.793 400 L CB -0.478 41.596 42.059 0.026 0.000 0.927 400 L HN 0.204 nan 8.230 nan 0.000 0.446 401 S N 0.347 116.089 115.700 0.069 0.000 2.368 401 S HA -0.180 4.292 4.470 0.004 0.000 0.225 401 S C 2.216 176.860 174.600 0.074 0.000 1.030 401 S CA 1.339 59.581 58.200 0.070 0.000 0.999 401 S CB -0.278 62.971 63.200 0.082 0.000 0.844 401 S HN 0.504 nan 8.310 nan 0.000 0.459 402 A N 1.040 123.917 122.820 0.096 0.000 1.897 402 A HA 0.027 4.349 4.320 0.004 0.000 0.215 402 A C 0.875 178.500 177.584 0.067 0.000 1.181 402 A CA 0.746 52.819 52.037 0.059 0.000 0.620 402 A CB -0.017 18.969 19.000 -0.024 0.000 0.821 402 A HN 0.507 nan 8.150 nan 0.000 0.443 403 E N -0.448 119.780 120.200 0.046 0.000 2.873 403 E HA 0.194 4.547 4.350 0.004 0.000 0.232 403 E C -2.282 174.326 176.600 0.014 0.000 1.123 403 E CA -1.863 54.561 56.400 0.040 0.000 0.809 403 E CB 1.402 31.091 29.700 -0.018 0.000 1.366 403 E HN 0.238 nan 8.360 nan 0.000 0.400 404 P HA -0.176 nan 4.420 nan 0.000 0.223 404 P C 0.611 177.912 177.300 0.001 0.000 1.144 404 P CA 1.038 64.146 63.100 0.014 0.000 0.783 404 P CB 0.420 32.131 31.700 0.018 0.000 0.771 405 E N -0.620 119.577 120.200 -0.005 0.000 2.478 405 E HA 0.074 4.426 4.350 0.004 0.000 0.194 405 E C 0.913 177.488 176.600 -0.041 0.000 1.045 405 E CA -0.160 56.231 56.400 -0.016 0.000 0.868 405 E CB -0.033 29.662 29.700 -0.009 0.000 0.885 405 E HN 0.377 nan 8.360 nan 0.000 0.505 406 L N 2.836 124.024 121.223 -0.058 0.000 2.540 406 L HA -0.023 4.319 4.340 0.004 0.000 0.276 406 L C 1.053 177.884 176.870 -0.066 0.000 1.212 406 L CA 0.302 55.088 54.840 -0.090 0.000 0.893 406 L CB 0.243 42.246 42.059 -0.094 0.000 1.138 406 L HN 0.091 nan 8.230 nan 0.000 0.491 407 T N 0.323 114.832 114.554 -0.075 0.000 2.874 407 T HA 0.163 4.515 4.350 0.004 0.000 0.281 407 T C 0.960 175.626 174.700 -0.055 0.000 0.994 407 T CA -0.892 61.175 62.100 -0.054 0.000 1.015 407 T CB 1.387 70.227 68.868 -0.048 0.000 1.028 407 T HN 0.484 nan 8.240 nan 0.000 0.523 408 L N 1.432 122.632 121.223 -0.038 0.000 2.043 408 L HA 0.017 4.360 4.340 0.004 0.000 0.212 408 L C 2.656 179.499 176.870 -0.045 0.000 1.075 408 L CA 2.503 57.323 54.840 -0.034 0.000 0.752 408 L CB -1.533 40.514 42.059 -0.020 0.000 0.891 408 L HN 0.916 nan 8.230 nan 0.000 0.432 409 A N -0.894 121.898 122.820 -0.046 0.000 1.898 409 A HA -0.202 4.120 4.320 0.004 0.000 0.216 409 A C 2.167 179.697 177.584 -0.090 0.000 1.181 409 A CA 1.663 53.671 52.037 -0.048 0.000 0.620 409 A CB -0.628 18.354 19.000 -0.030 0.000 0.819 409 A HN 0.605 nan 8.150 nan 0.000 0.442 410 E N -0.434 119.695 120.200 -0.119 0.000 2.051 410 E HA -0.165 4.187 4.350 0.004 0.000 0.192 410 E C 1.995 178.453 176.600 -0.238 0.000 0.991 410 E CA 1.185 57.459 56.400 -0.210 0.000 0.799 410 E CB -0.262 29.310 29.700 -0.213 0.000 0.748 410 E HN 0.604 nan 8.360 nan 0.000 0.449 411 L N 0.994 122.129 121.223 -0.147 0.000 2.012 411 L HA -0.228 4.114 4.340 0.004 0.000 0.210 411 L C 2.704 179.524 176.870 -0.084 0.000 1.073 411 L CA 1.414 56.193 54.840 -0.102 0.000 0.748 411 L CB -0.125 41.900 42.059 -0.057 0.000 0.891 411 L HN 0.052 nan 8.230 nan 0.000 0.431 412 R N -0.814 119.642 120.500 -0.073 0.000 2.073 412 R HA -0.183 4.160 4.340 0.004 0.000 0.234 412 R C 2.225 178.487 176.300 -0.064 0.000 1.134 412 R CA 1.598 57.670 56.100 -0.046 0.000 0.952 412 R CB -0.237 30.046 30.300 -0.027 0.000 0.850 412 R HN 0.503 nan 8.270 nan 0.000 0.433 413 Q N 0.262 119.984 119.800 -0.131 0.000 2.096 413 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 413 Q C 2.205 178.020 176.000 -0.310 0.000 0.982 413 Q CA 1.574 57.261 55.803 -0.194 0.000 0.850 413 Q CB -0.163 28.410 28.738 -0.275 0.000 0.901 413 Q HN 0.356 nan 8.270 nan 0.000 0.422 414 R N 0.245 120.510 120.500 -0.391 0.000 2.075 414 R HA -0.045 4.298 4.340 0.004 0.000 0.232 414 R C 2.477 178.874 176.300 0.163 0.000 1.126 414 R CA 0.799 56.822 56.100 -0.129 0.000 0.963 414 R CB -0.307 29.986 30.300 -0.012 0.000 0.858 414 R HN 0.173 nan 8.270 nan 0.000 0.435 415 L N 0.167 121.441 121.223 0.085 0.000 2.042 415 L HA -0.228 4.114 4.340 0.004 0.000 0.210 415 L C 2.243 179.183 176.870 0.117 0.000 1.076 415 L CA 1.417 56.328 54.840 0.118 0.000 0.749 415 L CB -0.377 41.718 42.059 0.060 0.000 0.893 415 L HN 0.220 nan 8.230 nan 0.000 0.432 416 I N -1.295 119.321 120.570 0.077 0.000 2.202 416 I HA -0.316 3.856 4.170 0.004 0.000 0.242 416 I C 2.594 178.761 176.117 0.084 0.000 1.091 416 I CA 1.239 62.587 61.300 0.081 0.000 1.368 416 I CB -0.380 37.666 38.000 0.077 0.000 1.058 416 I HN 0.277 nan 8.210 nan 0.000 0.410 417 H N 0.826 119.877 119.070 -0.032 0.000 2.319 417 H HA -0.184 4.375 4.556 0.004 0.000 0.299 417 H C 1.642 176.836 175.328 -0.223 0.000 1.092 417 H CA 2.011 57.972 56.048 -0.145 0.000 1.302 417 H CB -0.075 29.557 29.762 -0.217 0.000 1.373 417 H HN 0.202 nan 8.280 nan 0.000 0.497 418 F N -0.001 120.035 119.950 0.143 0.000 2.797 418 F HA 0.221 4.750 4.527 0.003 0.000 0.302 418 F C 1.351 177.179 175.800 0.046 0.000 1.130 418 F CA 0.077 58.130 58.000 0.087 0.000 1.387 418 F CB -0.222 38.887 39.000 0.182 0.000 1.107 418 F HN -0.072 nan 8.300 nan 0.000 0.577 419 S N 0.509 116.301 115.700 0.152 0.000 2.569 419 S HA 0.396 4.868 4.470 0.004 0.000 0.274 419 S C 0.523 175.168 174.600 0.076 0.000 1.353 419 S CA -0.452 57.813 58.200 0.108 0.000 1.023 419 S CB 0.441 63.696 63.200 0.092 0.000 0.876 419 S HN 0.243 nan 8.310 nan 0.000 0.540 420 A N 3.441 126.304 122.820 0.072 0.000 2.401 420 A HA 0.411 4.733 4.320 0.004 0.000 0.259 420 A C 0.046 177.660 177.584 0.049 0.000 1.103 420 A CA -0.354 51.715 52.037 0.054 0.000 0.789 420 A CB 0.236 19.266 19.000 0.050 0.000 1.035 420 A HN 0.628 nan 8.150 nan 0.000 0.491 421 K N 2.024 122.445 120.400 0.035 0.000 2.221 421 K HA 0.358 4.680 4.320 0.004 0.000 0.258 421 K C -0.946 175.672 176.600 0.029 0.000 0.944 421 K CA -0.642 55.668 56.287 0.037 0.000 0.823 421 K CB 1.339 33.856 32.500 0.028 0.000 1.113 421 K HN 0.702 nan 8.250 nan 0.000 0.431 422 D N 0.546 120.964 120.400 0.031 0.000 2.981 422 D HA -0.126 4.516 4.640 0.004 0.000 0.223 422 D C 0.937 177.235 176.300 -0.003 0.000 1.151 422 D CA 1.147 55.157 54.000 0.018 0.000 0.827 422 D CB -1.623 39.190 40.800 0.022 0.000 1.101 422 D HN 0.454 nan 8.370 nan 0.000 0.426 423 V N -2.546 117.361 119.914 -0.011 0.000 3.174 423 V HA 0.163 4.285 4.120 0.004 0.000 0.254 423 V C 1.371 177.421 176.094 -0.074 0.000 1.120 423 V CA 0.235 62.516 62.300 -0.032 0.000 1.114 423 V CB -0.008 31.803 31.823 -0.019 0.000 0.756 423 V HN 0.215 nan 8.190 nan 0.000 0.467 424 I N 2.587 123.101 120.570 -0.094 0.000 2.474 424 I HA 0.261 4.434 4.170 0.004 0.000 0.287 424 I C 0.228 176.255 176.117 -0.150 0.000 1.048 424 I CA -0.098 61.097 61.300 -0.174 0.000 1.383 424 I CB 0.669 38.524 38.000 -0.243 0.000 1.412 424 I HN 0.148 nan 8.210 nan 0.000 0.531 425 N N 5.306 123.886 118.700 -0.200 0.000 2.469 425 N HA 0.041 4.783 4.740 0.004 0.000 0.239 425 N C 0.661 176.044 175.510 -0.212 0.000 1.053 425 N CA -0.026 52.929 53.050 -0.157 0.000 0.937 425 N CB 0.615 39.022 38.487 -0.135 0.000 1.163 425 N HN 0.437 nan 8.380 nan 0.000 0.509 426 E N 2.404 122.532 120.200 -0.119 0.000 2.478 426 E HA -0.091 4.261 4.350 0.004 0.000 0.198 426 E C 1.254 177.806 176.600 -0.080 0.000 1.046 426 E CA 0.332 56.696 56.400 -0.061 0.000 0.870 426 E CB 0.046 29.811 29.700 0.108 0.000 0.818 426 E HN 0.764 nan 8.360 nan 0.000 0.527 427 A N 0.547 123.317 122.820 -0.083 0.000 2.024 427 A HA -0.189 4.133 4.320 0.004 0.000 0.220 427 A C 1.839 179.376 177.584 -0.078 0.000 1.164 427 A CA 0.952 52.953 52.037 -0.060 0.000 0.643 427 A CB -0.924 18.049 19.000 -0.044 0.000 0.806 427 A HN 0.470 nan 8.150 nan 0.000 0.451 428 W N -0.517 120.552 121.300 -0.385 0.000 2.421 428 W HA 0.039 4.710 4.660 0.018 0.000 0.270 428 W C -0.321 175.964 176.519 -0.391 0.000 1.233 428 W CA 0.516 57.609 57.345 -0.420 0.000 1.226 428 W CB -0.043 29.069 29.460 -0.580 0.000 1.121 428 W HN 0.155 nan 8.180 nan 0.000 0.579 429 F N 1.242 121.199 119.950 0.011 0.000 2.377 429 F HA 0.372 4.900 4.527 0.001 0.000 0.328 429 F C -1.487 174.093 175.800 -0.367 0.000 1.094 429 F CA -3.402 54.416 58.000 -0.303 0.000 1.093 429 F CB -0.853 37.965 39.000 -0.303 0.000 1.214 429 F HN -0.413 nan 8.300 nan 0.000 0.518 430 P HA 0.023 nan 4.420 nan 0.000 0.268 430 P C 0.574 177.807 177.300 -0.112 0.000 1.208 430 P CA -0.021 62.969 63.100 -0.184 0.000 0.777 430 P CB 0.497 32.091 31.700 -0.177 0.000 0.875 431 E N 1.138 121.303 120.200 -0.057 0.000 2.077 431 E HA -0.318 4.034 4.350 0.004 0.000 0.193 431 E C 0.856 177.436 176.600 -0.033 0.000 0.989 431 E CA 1.237 57.620 56.400 -0.029 0.000 0.800 431 E CB -0.811 28.888 29.700 -0.002 0.000 0.746 431 E HN 0.245 nan 8.360 nan 0.000 0.452 432 D N 0.580 120.974 120.400 -0.010 0.000 2.612 432 D HA -0.227 4.416 4.640 0.004 0.000 0.191 432 D C 1.764 178.013 176.300 -0.086 0.000 1.061 432 D CA 1.813 55.815 54.000 0.002 0.000 0.912 432 D CB -0.051 40.772 40.800 0.038 0.000 0.891 432 D HN 0.349 nan 8.370 nan 0.000 0.463 433 Q N -1.453 118.262 119.800 -0.142 0.000 2.280 433 Q HA 0.189 4.531 4.340 0.004 0.000 0.228 433 Q C 2.002 177.840 176.000 -0.270 0.000 0.857 433 Q CA -0.125 55.551 55.803 -0.212 0.000 0.939 433 Q CB 0.489 29.074 28.738 -0.256 0.000 1.114 433 Q HN 0.281 nan 8.270 nan 0.000 0.514 434 R N 0.534 120.923 120.500 -0.184 0.000 2.091 434 R HA -0.129 4.214 4.340 0.004 0.000 0.238 434 R C 2.382 178.511 176.300 -0.285 0.000 1.136 434 R CA 1.821 57.843 56.100 -0.130 0.000 0.959 434 R CB -0.487 29.784 30.300 -0.047 0.000 0.856 434 R HN 0.125 nan 8.270 nan 0.000 0.437 435 V N -0.124 119.494 119.914 -0.494 0.000 2.261 435 V HA -0.203 3.919 4.120 0.004 0.000 0.246 435 V C 2.133 177.575 176.094 -1.085 0.000 1.047 435 V CA 1.714 63.504 62.300 -0.850 0.000 1.015 435 V CB -0.905 30.153 31.823 -1.275 0.000 0.642 435 V HN 0.223 nan 8.190 nan 0.000 0.446 436 L N 0.130 120.671 121.223 -1.137 0.000 2.291 436 L HA 0.049 4.391 4.340 0.004 0.000 0.214 436 L C 1.039 177.594 176.870 -0.525 0.000 1.120 436 L CA 0.826 55.013 54.840 -1.088 0.000 0.799 436 L CB -1.093 40.502 42.059 -0.772 0.000 0.925 436 L HN 0.319 nan 8.230 nan 0.000 0.446 437 T N 2.202 116.534 114.554 -0.370 0.000 2.727 437 T HA 0.301 4.654 4.350 0.004 0.000 0.298 437 T C -2.311 172.364 174.700 -0.041 0.000 0.942 437 T CA -1.158 60.830 62.100 -0.187 0.000 0.997 437 T CB 1.047 69.710 68.868 -0.342 0.000 0.917 437 T HN -0.081 nan 8.240 nan 0.000 0.487 438 P HA 0.142 nan 4.420 nan 0.000 0.271 438 P C -0.009 177.418 177.300 0.212 0.000 1.216 438 P CA -0.479 62.688 63.100 0.112 0.000 0.771 438 P CB 0.414 32.181 31.700 0.111 0.000 0.864 439 N N 3.886 122.672 118.700 0.143 0.000 3.034 439 N HA 0.195 4.938 4.740 0.004 0.000 0.265 439 N C -1.304 174.280 175.510 0.125 0.000 1.166 439 N CA 0.093 53.217 53.050 0.123 0.000 1.081 439 N CB -0.658 37.872 38.487 0.072 0.000 1.378 439 N HN 0.353 nan 8.380 nan 0.000 0.520 440 L N 1.670 123.011 121.223 0.197 0.000 2.438 440 L HA 0.482 4.824 4.340 0.004 0.000 0.270 440 L C -0.783 176.214 176.870 0.212 0.000 0.972 440 L CA -1.000 53.943 54.840 0.171 0.000 0.831 440 L CB 2.334 44.488 42.059 0.159 0.000 1.273 440 L HN -0.150 nan 8.230 nan 0.000 0.405 441 V N 2.268 122.266 119.914 0.139 0.000 2.409 441 V HA 0.524 4.647 4.120 0.004 0.000 0.291 441 V C 0.627 176.778 176.094 0.095 0.000 1.020 441 V CA -0.735 61.644 62.300 0.131 0.000 0.848 441 V CB 1.634 33.513 31.823 0.092 0.000 0.990 441 V HN 0.878 nan 8.190 nan 0.000 0.430 442 A N 4.022 126.893 122.820 0.085 0.000 2.561 442 A HA 0.619 4.941 4.320 0.004 0.000 0.234 442 A C 0.484 178.097 177.584 0.048 0.000 1.055 442 A CA 0.806 52.882 52.037 0.066 0.000 0.756 442 A CB 0.102 19.131 19.000 0.049 0.000 0.986 442 A HN 1.772 nan 8.150 nan 0.000 0.505 443 A N 1.771 124.630 122.820 0.064 0.000 2.594 443 A HA 0.605 4.927 4.320 0.004 0.000 0.295 443 A C -0.625 176.989 177.584 0.049 0.000 1.071 443 A CA -0.664 51.395 52.037 0.037 0.000 0.685 443 A CB 0.622 19.659 19.000 0.061 0.000 1.285 443 A HN 0.874 nan 8.150 nan 0.000 0.405 444 L N 2.111 123.316 121.223 -0.031 0.000 2.453 444 L HA 0.273 4.616 4.340 0.004 0.000 0.272 444 L C -1.977 174.913 176.870 0.033 0.000 1.182 444 L CA -1.335 53.487 54.840 -0.030 0.000 0.858 444 L CB 0.719 42.669 42.059 -0.183 0.000 1.120 444 L HN 0.440 nan 8.230 nan 0.000 0.474 445 P HA 0.001 nan 4.420 nan 0.000 0.266 445 P C -1.976 175.326 177.300 0.002 0.000 1.195 445 P CA -0.938 61.954 63.100 -0.348 0.000 0.768 445 P CB 0.159 31.470 31.700 -0.648 0.000 0.838 446 P HA -0.091 nan 4.420 nan 0.000 0.216 446 P C 0.109 177.455 177.300 0.076 0.000 1.153 446 P CA 1.452 64.633 63.100 0.136 0.000 0.848 446 P CB 0.323 32.076 31.700 0.089 0.000 0.787 447 S N -1.519 114.147 115.700 -0.058 0.000 2.664 447 S HA 0.367 4.839 4.470 0.004 0.000 0.304 447 S C 1.199 175.692 174.600 -0.177 0.000 1.099 447 S CA -0.095 58.041 58.200 -0.108 0.000 1.003 447 S CB 1.766 64.927 63.200 -0.065 0.000 1.092 447 S HN 0.237 nan 8.310 nan 0.000 0.525 448 T N -0.527 113.867 114.554 -0.267 0.000 3.045 448 T HA 0.294 4.646 4.350 0.004 0.000 0.239 448 T C 0.284 174.871 174.700 -0.189 0.000 1.008 448 T CA 0.605 62.539 62.100 -0.277 0.000 1.143 448 T CB -0.284 68.336 68.868 -0.412 0.000 0.894 448 T HN 0.639 nan 8.240 nan 0.000 0.451 454 Q N 1.266 121.091 119.800 0.042 0.000 2.195 454 Q HA 0.513 4.855 4.340 0.004 0.000 0.250 454 Q C -0.885 174.954 176.000 -0.269 0.000 0.988 454 Q CA -1.024 54.619 55.803 -0.267 0.000 0.911 454 Q CB 2.319 30.682 28.738 -0.625 0.000 1.258 454 Q HN 0.245 nan 8.270 nan 0.000 0.475 455 L N 1.205 122.219 121.223 -0.348 0.000 2.276 455 L HA 0.443 4.786 4.340 0.004 0.000 0.286 455 L C -1.666 174.964 176.870 -0.402 0.000 1.061 455 L CA 0.226 54.932 54.840 -0.223 0.000 0.807 455 L CB 0.214 42.202 42.059 -0.118 0.000 1.177 455 L HN 0.393 nan 8.230 nan 0.000 0.429 456 F N 3.874 123.815 119.950 -0.015 0.000 2.495 456 F HA 0.643 5.172 4.527 0.004 0.000 0.327 456 F C 0.138 175.942 175.800 0.008 0.000 1.103 456 F CA -0.386 57.593 58.000 -0.035 0.000 0.949 456 F CB 1.614 40.590 39.000 -0.042 0.000 1.142 456 F HN 0.420 nan 8.300 nan 0.000 0.457 457 c N 2.093 120.817 118.600 0.208 0.000 2.889 457 c HA 0.895 5.468 4.570 0.004 0.000 0.307 457 c C -0.614 173.562 174.090 0.142 0.000 1.251 457 c CA -1.040 55.375 56.329 0.144 0.000 1.593 457 c CB 2.468 45.040 42.510 0.103 0.000 2.104 457 c HN 0.980 nan 8.230 nan 0.000 0.476 458 R N -0.040 120.526 120.500 0.108 0.000 2.739 458 R HA 0.727 5.069 4.340 0.004 0.000 0.271 458 R C -1.570 174.779 176.300 0.083 0.000 1.010 458 R CA -0.295 55.866 56.100 0.102 0.000 0.897 458 R CB 1.150 31.505 30.300 0.092 0.000 1.236 458 R HN 0.566 nan 8.270 nan 0.000 0.466 459 T N 1.467 116.078 114.554 0.094 0.000 2.837 459 T HA 0.438 4.790 4.350 0.004 0.000 0.285 459 T C -0.677 174.080 174.700 0.094 0.000 0.984 459 T CA -0.498 61.643 62.100 0.068 0.000 1.049 459 T CB 1.432 70.362 68.868 0.103 0.000 0.947 459 T HN 0.322 nan 8.240 nan 0.000 0.472 460 V N 3.502 123.435 119.914 0.032 0.000 2.443 460 V HA 0.378 4.500 4.120 0.004 0.000 0.293 460 V C -1.024 175.093 176.094 0.038 0.000 1.021 460 V CA -1.137 61.215 62.300 0.087 0.000 0.848 460 V CB 1.253 33.112 31.823 0.061 0.000 0.998 460 V HN 0.847 nan 8.190 nan 0.000 0.424 461 W N 3.188 124.477 121.300 -0.018 0.000 2.365 461 W HA 0.570 5.234 4.660 0.007 0.000 0.316 461 W C 1.088 177.643 176.519 0.061 0.000 1.164 461 W CA -0.130 57.208 57.345 -0.011 0.000 1.204 461 W CB 1.385 30.766 29.460 -0.132 0.000 1.213 461 W HN 0.705 nan 8.180 nan 0.000 0.539 462 S N 2.280 118.161 115.700 0.301 0.000 2.617 462 S HA 0.662 5.134 4.470 0.004 0.000 0.259 462 S C 0.334 175.146 174.600 0.353 0.000 1.301 462 S CA -0.703 57.651 58.200 0.256 0.000 0.984 462 S CB 0.584 63.894 63.200 0.183 0.000 0.954 462 S HN 0.700 nan 8.310 nan 0.000 0.572 463 A N 0.382 123.340 122.820 0.229 0.000 2.483 463 A HA 0.209 4.532 4.320 0.004 0.000 0.238 463 A C 0.411 178.103 177.584 0.180 0.000 1.070 463 A CA -0.250 51.917 52.037 0.217 0.000 0.770 463 A CB -0.814 18.250 19.000 0.106 0.000 1.008 463 A HN 0.973 nan 8.150 nan 0.000 0.497 464 H N 1.375 120.418 119.070 -0.044 0.000 3.152 464 H HA -0.005 4.552 4.556 0.003 0.000 0.319 464 H C 1.779 176.986 175.328 -0.201 0.000 0.994 464 H CA 0.543 56.359 56.048 -0.387 0.000 1.370 464 H CB 0.711 30.301 29.762 -0.288 0.000 1.322 464 H HN 0.898 nan 8.280 nan 0.000 0.590 465 S N 3.225 118.933 115.700 0.014 0.000 2.402 465 S HA 0.053 4.525 4.470 0.004 0.000 0.229 465 S C 1.047 175.582 174.600 -0.108 0.000 1.021 465 S CA 0.455 58.627 58.200 -0.046 0.000 0.974 465 S CB -0.001 63.181 63.200 -0.031 0.000 0.800 465 S HN 1.161 nan 8.310 nan 0.000 0.484 466 G N 0.851 109.514 108.800 -0.228 0.000 2.650 466 G HA2 0.057 4.019 3.960 0.004 0.000 0.686 466 G HA3 0.057 4.019 3.960 0.004 0.000 0.686 466 G C -2.495 172.296 174.900 -0.181 0.000 1.205 466 G CA -0.432 44.540 45.100 -0.213 0.000 0.781 466 G HN 0.176 nan 8.290 nan 0.000 0.648 467 P HA 0.053 nan 4.420 nan 0.000 0.218 467 P C 1.590 178.834 177.300 -0.094 0.000 1.152 467 P CA 1.639 64.659 63.100 -0.133 0.000 0.826 467 P CB -0.280 31.345 31.700 -0.126 0.000 0.790 468 T N -0.653 113.857 114.554 -0.072 0.000 2.854 468 T HA -0.056 4.296 4.350 0.004 0.000 0.336 468 T C 0.494 175.183 174.700 -0.019 0.000 1.095 468 T CA -0.431 61.644 62.100 -0.042 0.000 1.118 468 T CB 0.396 69.248 68.868 -0.027 0.000 1.025 468 T HN -0.007 nan 8.240 nan 0.000 0.549 469 R N 1.857 122.362 120.500 0.007 0.000 2.491 469 R HA 0.266 4.608 4.340 0.004 0.000 0.283 469 R C 0.770 177.105 176.300 0.058 0.000 1.072 469 R CA -0.253 55.873 56.100 0.044 0.000 1.048 469 R CB -0.112 30.242 30.300 0.090 0.000 0.983 469 R HN 0.854 nan 8.270 nan 0.000 0.450 470 M N 1.185 120.834 119.600 0.082 0.000 2.333 470 M HA -0.292 4.190 4.480 0.004 0.000 0.199 470 M C -0.066 176.292 176.300 0.098 0.000 0.376 470 M CA 1.001 56.375 55.300 0.123 0.000 0.440 470 M CB -1.964 30.706 32.600 0.115 0.000 1.506 470 M HN 0.570 nan 8.290 nan 0.000 0.889 471 A N 0.161 123.010 122.820 0.048 0.000 2.462 471 A HA 0.600 4.922 4.320 0.004 0.000 0.243 471 A C 0.716 178.297 177.584 -0.006 0.000 1.076 471 A CA 0.241 52.284 52.037 0.010 0.000 0.773 471 A CB 0.368 19.354 19.000 -0.023 0.000 1.010 471 A HN 0.429 nan 8.150 nan 0.000 0.493 472 T N 0.963 115.492 114.554 -0.040 0.000 2.925 472 T HA 0.698 5.050 4.350 0.004 0.000 0.285 472 T C -0.057 174.592 174.700 -0.084 0.000 1.021 472 T CA 0.278 62.308 62.100 -0.117 0.000 1.042 472 T CB 1.708 70.499 68.868 -0.129 0.000 1.037 472 T HN 1.247 nan 8.240 nan 0.000 0.481 473 A N 2.002 124.761 122.820 -0.101 0.000 2.414 473 A HA 0.846 5.168 4.320 0.004 0.000 0.306 473 A C -1.161 176.399 177.584 -0.041 0.000 1.054 473 A CA -0.722 51.293 52.037 -0.037 0.000 0.724 473 A CB 0.844 19.846 19.000 0.004 0.000 1.267 473 A HN 0.792 nan 8.150 nan 0.000 0.418 474 I N 1.357 121.924 120.570 -0.004 0.000 2.466 474 I HA 0.602 4.775 4.170 0.004 0.000 0.289 474 I C 0.260 176.394 176.117 0.029 0.000 1.026 474 I CA -0.372 60.928 61.300 0.000 0.000 1.078 474 I CB 2.213 40.210 38.000 -0.004 0.000 1.249 474 I HN 0.742 nan 8.210 nan 0.000 0.429 475 A N 6.873 129.708 122.820 0.024 0.000 2.318 475 A HA 0.882 5.205 4.320 0.004 0.000 0.324 475 A C -0.476 177.122 177.584 0.023 0.000 1.170 475 A CA -0.615 51.442 52.037 0.033 0.000 0.810 475 A CB 0.891 19.903 19.000 0.020 0.000 1.198 475 A HN 0.762 nan 8.150 nan 0.000 0.484 476 R N 0.823 121.341 120.500 0.030 0.000 2.854 476 R HA 0.627 4.969 4.340 0.004 0.000 0.271 476 R C -0.966 175.351 176.300 0.029 0.000 0.996 476 R CA -0.620 55.496 56.100 0.026 0.000 0.961 476 R CB 1.696 32.012 30.300 0.027 0.000 1.182 476 R HN 0.724 nan 8.270 nan 0.000 0.479 477 c N 0.801 119.417 118.600 0.026 0.000 2.347 477 c HA 0.647 5.219 4.570 0.004 0.000 0.366 477 c C 1.007 175.112 174.090 0.025 0.000 1.241 477 c CA -0.617 55.728 56.329 0.027 0.000 2.360 477 c CB 1.010 43.535 42.510 0.026 0.000 2.290 477 c HN 0.874 nan 8.230 nan 0.000 0.587 478 A N 1.735 124.569 122.820 0.023 0.000 2.425 478 A HA 0.364 4.686 4.320 0.004 0.000 0.242 478 A C -1.262 176.331 177.584 0.015 0.000 1.077 478 A CA -0.547 51.500 52.037 0.018 0.000 0.781 478 A CB -0.530 18.478 19.000 0.013 0.000 1.020 478 A HN 0.740 nan 8.150 nan 0.000 0.494 479 P HA -0.209 nan 4.420 nan 0.000 0.218 479 P C 0.149 177.455 177.300 0.010 0.000 1.152 479 P CA 2.072 65.178 63.100 0.010 0.000 0.857 479 P CB -0.023 31.681 31.700 0.006 0.000 0.787 480 D N -2.287 118.118 120.400 0.008 0.000 2.342 480 D HA 0.053 4.695 4.640 0.004 0.000 0.221 480 D C 0.295 176.604 176.300 0.016 0.000 1.101 480 D CA 0.022 54.027 54.000 0.009 0.000 0.837 480 D CB -0.487 40.314 40.800 0.002 0.000 0.938 480 D HN 0.252 nan 8.370 nan 0.000 0.508 481 E N 0.584 120.795 120.200 0.019 0.000 2.250 481 E HA 0.301 4.654 4.350 0.004 0.000 0.265 481 E C -0.090 176.527 176.600 0.028 0.000 1.033 481 E CA -0.738 55.679 56.400 0.028 0.000 0.888 481 E CB 1.218 30.937 29.700 0.031 0.000 1.151 481 E HN -0.013 nan 8.360 nan 0.000 0.412 482 E N 1.476 121.697 120.200 0.034 0.000 2.151 482 E HA 0.164 4.516 4.350 0.004 0.000 0.275 482 E C -0.902 175.717 176.600 0.032 0.000 0.936 482 E CA -0.841 55.578 56.400 0.032 0.000 0.777 482 E CB 1.578 31.298 29.700 0.035 0.000 1.108 482 E HN 0.210 nan 8.360 nan 0.000 0.401 483 L N 4.877 126.116 121.223 0.027 0.000 2.342 483 L HA 0.099 4.441 4.340 0.004 0.000 0.285 483 L C 0.490 177.375 176.870 0.025 0.000 1.095 483 L CA 0.474 55.328 54.840 0.024 0.000 0.843 483 L CB -0.078 41.993 42.059 0.020 0.000 1.201 483 L HN 0.604 nan 8.230 nan 0.000 0.445 484 L N 3.012 124.252 121.223 0.028 0.000 2.354 484 L HA 0.225 4.568 4.340 0.004 0.000 0.212 484 L C 0.677 177.562 176.870 0.025 0.000 1.091 484 L CA 0.562 55.420 54.840 0.029 0.000 0.828 484 L CB -0.175 41.906 42.059 0.036 0.000 0.973 484 L HN 0.825 nan 8.230 nan 0.000 0.461 485 S N -2.109 113.603 115.700 0.020 0.000 2.615 485 S HA 0.434 4.906 4.470 0.004 0.000 0.269 485 S C -1.247 173.356 174.600 0.004 0.000 1.161 485 S CA -1.004 57.204 58.200 0.014 0.000 0.817 485 S CB 2.282 65.491 63.200 0.015 0.000 1.131 485 S HN 0.045 nan 8.310 nan 0.000 0.467 486 c N 2.298 120.899 118.600 0.001 0.000 2.535 486 c HA 0.933 5.505 4.570 0.004 0.000 0.319 486 c C 0.059 174.145 174.090 -0.008 0.000 1.171 486 c CA 0.596 56.920 56.329 -0.007 0.000 1.394 486 c CB 0.528 43.041 42.510 0.005 0.000 1.990 486 c HN 1.416 nan 8.230 nan 0.000 0.466 487 S N 3.789 119.471 115.700 -0.029 0.000 2.911 487 S HA 0.982 5.454 4.470 0.004 0.000 0.319 487 S C -0.516 174.076 174.600 -0.013 0.000 1.154 487 S CA -0.016 58.178 58.200 -0.010 0.000 0.857 487 S CB 1.546 64.746 63.200 -0.001 0.000 1.279 487 S HN 1.850 nan 8.310 nan 0.000 0.593 488 S N -0.466 115.259 115.700 0.041 0.000 2.656 488 S HA 0.832 5.304 4.470 0.004 0.000 0.273 488 S C -1.661 173.090 174.600 0.253 0.000 1.168 488 S CA -0.823 57.435 58.200 0.097 0.000 0.817 488 S CB 1.307 64.569 63.200 0.103 0.000 1.146 488 S HN 1.412 nan 8.310 nan 0.000 0.475 489 F N 0.576 120.616 119.950 0.151 0.000 2.604 489 F HA 0.719 5.248 4.527 0.002 0.000 0.316 489 F C -1.036 174.957 175.800 0.322 0.000 1.136 489 F CA -0.034 58.124 58.000 0.264 0.000 0.989 489 F CB 2.001 41.212 39.000 0.353 0.000 1.258 489 F HN 0.831 nan 8.300 nan 0.000 0.451 490 S N 5.124 120.564 115.700 -0.434 0.000 2.557 490 S HA 0.462 4.934 4.470 0.004 0.000 0.291 490 S C 0.682 174.906 174.600 -0.628 0.000 1.116 490 S CA -0.790 57.209 58.200 -0.333 0.000 0.992 490 S CB 1.416 64.561 63.200 -0.093 0.000 1.028 490 S HN 0.831 nan 8.310 nan 0.000 0.484 491 R N 1.783 122.059 120.500 -0.373 0.000 2.152 491 R HA -0.047 4.295 4.340 0.004 0.000 0.232 491 R C 1.835 178.072 176.300 -0.104 0.000 1.117 491 R CA 1.586 57.568 56.100 -0.198 0.000 0.981 491 R CB -0.355 29.967 30.300 0.037 0.000 0.870 491 R HN 0.687 nan 8.270 nan 0.000 0.451 492 S N -0.855 114.794 115.700 -0.084 0.000 2.524 492 S HA 0.150 4.622 4.470 0.004 0.000 0.216 492 S C 1.544 176.111 174.600 -0.056 0.000 0.987 492 S CA 0.303 58.466 58.200 -0.062 0.000 0.909 492 S CB 0.685 63.853 63.200 -0.054 0.000 0.781 492 S HN 0.481 nan 8.310 nan 0.000 0.521 493 G N 1.078 109.871 108.800 -0.011 0.000 2.189 493 G HA2 -0.300 3.662 3.960 0.004 0.000 0.267 493 G HA3 -0.300 3.662 3.960 0.004 0.000 0.267 493 G C -0.019 175.083 174.900 0.337 0.000 0.975 493 G CA 0.443 45.658 45.100 0.192 0.000 0.644 493 G HN 0.555 nan 8.290 nan 0.000 0.537 494 K N 1.264 121.737 120.400 0.121 0.000 2.171 494 K HA 0.459 4.781 4.320 0.004 0.000 0.274 494 K C 0.873 177.533 176.600 0.100 0.000 1.110 494 K CA -0.047 56.313 56.287 0.122 0.000 0.952 494 K CB 0.189 32.715 32.500 0.044 0.000 1.309 494 K HN 0.748 nan 8.250 nan 0.000 0.414 495 R N 0.654 121.226 120.500 0.121 0.000 2.799 495 R HA 0.602 4.945 4.340 0.004 0.000 0.270 495 R C -0.881 175.478 176.300 0.098 0.000 1.010 495 R CA -1.231 54.929 56.100 0.100 0.000 0.916 495 R CB 1.340 31.692 30.300 0.087 0.000 1.228 495 R HN 0.127 nan 8.270 nan 0.000 0.469 496 R N -0.212 120.352 120.500 0.108 0.000 2.787 496 R HA 0.408 4.750 4.340 0.004 0.000 0.271 496 R C -0.165 176.197 176.300 0.102 0.000 0.993 496 R CA -0.089 56.058 56.100 0.078 0.000 0.993 496 R CB 1.581 31.901 30.300 0.034 0.000 1.155 496 R HN 0.909 nan 8.270 nan 0.000 0.486 497 G N 2.378 111.215 108.800 0.062 0.000 2.134 497 G HA2 -0.156 3.806 3.960 0.004 0.000 0.246 497 G HA3 -0.156 3.806 3.960 0.004 0.000 0.246 497 G C -0.002 174.987 174.900 0.147 0.000 1.024 497 G CA -0.065 45.078 45.100 0.072 0.000 0.895 497 G HN 0.628 nan 8.290 nan 0.000 0.420 498 E N 2.040 122.310 120.200 0.118 0.000 2.404 498 E HA 0.332 4.684 4.350 0.004 0.000 0.261 498 E C -0.089 176.573 176.600 0.103 0.000 1.074 498 E CA -0.110 56.359 56.400 0.116 0.000 0.917 498 E CB 0.996 30.735 29.700 0.065 0.000 0.965 498 E HN 0.312 nan 8.360 nan 0.000 0.433 499 R N 0.888 121.452 120.500 0.106 0.000 2.686 499 R HA 0.398 4.740 4.340 0.004 0.000 0.283 499 R C -0.576 175.757 176.300 0.056 0.000 0.978 499 R CA -0.726 55.427 56.100 0.088 0.000 0.897 499 R CB 1.880 32.261 30.300 0.135 0.000 1.192 499 R HN 0.760 nan 8.270 nan 0.000 0.457 500 M N 1.292 120.917 119.600 0.042 0.000 2.277 500 M HA 0.385 4.867 4.480 0.004 0.000 0.350 500 M C -0.839 175.481 176.300 0.033 0.000 1.180 500 M CA -0.016 55.302 55.300 0.031 0.000 1.103 500 M CB 1.131 33.746 32.600 0.025 0.000 1.577 500 M HN 0.587 nan 8.290 nan 0.000 0.459 501 E N 3.334 123.551 120.200 0.028 0.000 2.265 501 E HA 0.507 4.859 4.350 0.004 0.000 0.262 501 E C -1.492 175.121 176.600 0.022 0.000 0.889 501 E CA -0.611 55.806 56.400 0.028 0.000 0.789 501 E CB 1.726 31.445 29.700 0.032 0.000 1.221 501 E HN 0.832 nan 8.360 nan 0.000 0.414 502 A N 5.285 128.118 122.820 0.021 0.000 2.797 502 A HA 0.101 4.423 4.320 0.004 0.000 0.296 502 A C -0.137 177.457 177.584 0.017 0.000 1.580 502 A CA -0.112 51.936 52.037 0.018 0.000 1.277 502 A CB -0.142 18.868 19.000 0.016 0.000 1.101 502 A HN 0.587 nan 8.150 nan 0.000 0.562 503 Q N 2.177 121.987 119.800 0.016 0.000 2.381 503 Q HA 0.481 4.823 4.340 0.004 0.000 0.263 503 Q C 0.485 176.493 176.000 0.013 0.000 1.030 503 Q CA 0.057 55.870 55.803 0.015 0.000 0.772 503 Q CB 0.661 29.408 28.738 0.016 0.000 1.232 503 Q HN 1.463 nan 8.270 nan 0.000 0.476 504 G N 2.765 111.572 108.800 0.012 0.000 2.198 504 G HA2 -0.233 3.729 3.960 0.004 0.000 0.257 504 G HA3 -0.233 3.729 3.960 0.004 0.000 0.257 504 G C 0.756 175.662 174.900 0.010 0.000 1.042 504 G CA 0.283 45.389 45.100 0.011 0.000 0.791 504 G HN 1.805 nan 8.290 nan 0.000 0.502 505 G N -1.326 107.480 108.800 0.011 0.000 2.234 505 G HA2 -0.157 3.805 3.960 0.004 0.000 0.260 505 G HA3 -0.157 3.805 3.960 0.004 0.000 0.260 505 G C 0.418 175.325 174.900 0.011 0.000 0.987 505 G CA 1.278 46.384 45.100 0.010 0.000 0.625 505 G HN 1.593 nan 8.290 nan 0.000 0.532 506 K N 0.370 120.777 120.400 0.012 0.000 2.221 506 K HA 0.733 5.055 4.320 0.004 0.000 0.258 506 K C 0.026 176.635 176.600 0.015 0.000 0.944 506 K CA -1.194 55.101 56.287 0.014 0.000 0.823 506 K CB 0.798 33.307 32.500 0.014 0.000 1.113 506 K HN 0.003 nan 8.250 nan 0.000 0.431 507 L N 4.576 125.808 121.223 0.016 0.000 2.410 507 L HA 0.261 4.603 4.340 0.004 0.000 0.273 507 L C -0.157 176.723 176.870 0.017 0.000 1.152 507 L CA -0.005 54.846 54.840 0.017 0.000 0.855 507 L CB 0.605 42.675 42.059 0.018 0.000 1.129 507 L HN 0.539 nan 8.230 nan 0.000 0.463 508 V N 1.418 121.342 119.914 0.016 0.000 3.046 508 V HA 0.668 4.790 4.120 0.004 0.000 0.316 508 V C -0.536 175.566 176.094 0.013 0.000 1.104 508 V CA -1.123 61.185 62.300 0.014 0.000 1.006 508 V CB 1.853 33.684 31.823 0.013 0.000 1.058 508 V HN 0.867 nan 8.190 nan 0.000 0.440 509 c N 3.559 122.163 118.600 0.007 0.000 2.298 509 c HA 0.788 5.360 4.570 0.004 0.000 0.323 509 c C -0.068 174.018 174.090 -0.007 0.000 1.284 509 c CA -0.397 55.934 56.329 0.004 0.000 1.577 509 c CB 0.219 42.727 42.510 -0.004 0.000 2.249 509 c HN 1.188 nan 8.230 nan 0.000 0.497 510 R N 4.440 124.933 120.500 -0.012 0.000 2.637 510 R HA 0.797 5.139 4.340 0.004 0.000 0.291 510 R C -0.775 175.470 176.300 -0.091 0.000 0.963 510 R CA -0.139 55.920 56.100 -0.068 0.000 0.901 510 R CB 1.678 31.938 30.300 -0.066 0.000 1.160 510 R HN 0.926 nan 8.270 nan 0.000 0.457 511 A N 3.346 126.049 122.820 -0.194 0.000 2.469 511 A HA 0.588 4.910 4.320 0.004 0.000 0.299 511 A C -1.518 175.857 177.584 -0.347 0.000 1.098 511 A CA -0.719 51.238 52.037 -0.133 0.000 0.737 511 A CB 1.465 20.465 19.000 0.000 0.000 1.312 511 A HN 0.858 nan 8.150 nan 0.000 0.414 512 H N 0.787 119.879 119.070 0.037 0.000 2.717 512 H HA 0.311 4.869 4.556 0.004 0.000 0.366 512 H C -1.067 174.281 175.328 0.033 0.000 1.132 512 H CA -0.802 55.265 56.048 0.031 0.000 1.180 512 H CB 1.947 31.727 29.762 0.030 0.000 1.678 512 H HN 0.693 nan 8.280 nan 0.000 0.537 513 N N 1.092 119.867 118.700 0.126 0.000 2.430 513 N HA 0.251 4.994 4.740 0.004 0.000 0.265 513 N C -0.265 175.299 175.510 0.092 0.000 1.100 513 N CA -0.218 52.880 53.050 0.079 0.000 0.961 513 N CB 0.809 39.313 38.487 0.028 0.000 1.075 513 N HN 0.717 nan 8.380 nan 0.000 0.478 514 A N 3.440 126.314 122.820 0.090 0.000 2.310 514 A HA 0.148 4.470 4.320 0.004 0.000 0.260 514 A C 1.181 178.830 177.584 0.109 0.000 1.112 514 A CA -0.418 51.686 52.037 0.112 0.000 0.804 514 A CB -0.231 18.843 19.000 0.124 0.000 1.081 514 A HN 0.832 nan 8.150 nan 0.000 0.499 515 F N 0.676 120.638 119.950 0.020 0.000 2.087 515 F HA -0.149 4.381 4.527 0.005 0.000 0.299 515 F C 2.062 177.864 175.800 0.004 0.000 1.100 515 F CA 2.625 60.631 58.000 0.010 0.000 1.226 515 F CB -0.377 38.627 39.000 0.006 0.000 0.983 515 F HN 0.489 nan 8.300 nan 0.000 0.479 516 G N -0.275 108.470 108.800 -0.091 0.000 2.598 516 G HA2 0.102 4.064 3.960 0.004 0.000 0.215 516 G HA3 0.102 4.064 3.960 0.004 0.000 0.215 516 G C 0.932 175.714 174.900 -0.196 0.000 1.131 516 G CA 0.363 45.334 45.100 -0.216 0.000 0.785 516 G HN 0.674 nan 8.290 nan 0.000 0.539 517 G N 0.232 108.955 108.800 -0.129 0.000 2.539 517 G HA2 0.426 4.389 3.960 0.004 0.000 0.258 517 G HA3 0.426 4.389 3.960 0.004 0.000 0.258 517 G C 0.676 175.522 174.900 -0.091 0.000 1.202 517 G CA 0.003 45.060 45.100 -0.072 0.000 0.851 517 G HN 0.185 nan 8.290 nan 0.000 0.556 518 E N 0.227 120.398 120.200 -0.049 0.000 2.526 518 E HA 0.343 4.695 4.350 0.004 0.000 0.208 518 E C 0.634 177.198 176.600 -0.061 0.000 0.997 518 E CA 0.232 56.597 56.400 -0.059 0.000 0.961 518 E CB 0.352 30.038 29.700 -0.023 0.000 1.030 518 E HN 1.315 nan 8.360 nan 0.000 0.483 519 G N 0.020 108.830 108.800 0.017 0.000 2.312 519 G HA2 0.299 4.261 3.960 0.004 0.000 0.347 519 G HA3 0.299 4.261 3.960 0.004 0.000 0.347 519 G C -0.996 173.983 174.900 0.131 0.000 1.564 519 G CA -0.466 44.670 45.100 0.060 0.000 0.981 519 G HN 0.557 nan 8.290 nan 0.000 0.678 520 V N -1.379 118.574 119.914 0.065 0.000 2.960 520 V HA 0.907 5.029 4.120 0.004 0.000 0.315 520 V C -0.660 175.384 176.094 -0.084 0.000 1.087 520 V CA -1.594 60.719 62.300 0.022 0.000 0.982 520 V CB 1.715 33.575 31.823 0.061 0.000 1.039 520 V HN 0.866 nan 8.190 nan 0.000 0.437 521 Y N 1.069 121.477 120.300 0.181 0.000 2.360 521 Y HA 0.782 5.334 4.550 0.002 0.000 0.337 521 Y C 0.656 176.600 175.900 0.073 0.000 1.039 521 Y CA -0.215 57.998 58.100 0.188 0.000 1.109 521 Y CB 1.961 40.653 38.460 0.386 0.000 1.201 521 Y HN 1.025 nan 8.280 nan 0.000 0.458 522 A N 4.255 127.180 122.820 0.175 0.000 2.309 522 A HA 0.768 5.091 4.320 0.004 0.000 0.298 522 A C -0.813 176.744 177.584 -0.045 0.000 1.165 522 A CA -0.516 51.549 52.037 0.047 0.000 0.821 522 A CB 0.104 19.116 19.000 0.020 0.000 1.102 522 A HN 0.765 nan 8.150 nan 0.000 0.500 523 I N 1.981 122.459 120.570 -0.154 0.000 2.468 523 I HA 0.473 4.645 4.170 0.004 0.000 0.284 523 I C 0.402 176.411 176.117 -0.180 0.000 1.038 523 I CA -0.189 60.911 61.300 -0.333 0.000 1.083 523 I CB 1.823 39.435 38.000 -0.647 0.000 1.223 523 I HN 0.691 nan 8.210 nan 0.000 0.443 524 A N 5.388 128.134 122.820 -0.122 0.000 2.304 524 A HA 0.798 5.120 4.320 0.004 0.000 0.301 524 A C -0.249 177.311 177.584 -0.039 0.000 1.132 524 A CA -0.489 51.516 52.037 -0.053 0.000 0.819 524 A CB 0.898 19.888 19.000 -0.016 0.000 1.094 524 A HN 0.666 nan 8.150 nan 0.000 0.492 525 R N 1.173 121.667 120.500 -0.011 0.000 2.288 525 R HA 0.523 4.865 4.340 0.004 0.000 0.326 525 R C -1.703 174.614 176.300 0.029 0.000 0.959 525 R CA -0.076 56.032 56.100 0.014 0.000 0.834 525 R CB 0.345 30.657 30.300 0.021 0.000 1.157 525 R HN 0.682 nan 8.270 nan 0.000 0.470 526 c N 4.522 123.147 118.600 0.041 0.000 2.319 526 c HA 0.657 5.229 4.570 0.004 0.000 0.323 526 c C -0.385 173.742 174.090 0.062 0.000 1.277 526 c CA -0.692 55.664 56.329 0.045 0.000 1.517 526 c CB -0.028 42.507 42.510 0.042 0.000 2.206 526 c HN 0.820 nan 8.230 nan 0.000 0.486 527 c N 3.236 121.873 118.600 0.063 0.000 2.889 527 c HA 0.715 5.287 4.570 0.004 0.000 0.307 527 c C -0.512 173.630 174.090 0.086 0.000 1.251 527 c CA -0.786 55.593 56.329 0.084 0.000 1.593 527 c CB 0.979 43.534 42.510 0.075 0.000 2.104 527 c HN 0.796 nan 8.230 nan 0.000 0.476 528 L N 2.169 123.467 121.223 0.126 0.000 2.313 528 L HA 0.550 4.892 4.340 0.004 0.000 0.283 528 L C -0.576 176.372 176.870 0.130 0.000 1.013 528 L CA -0.339 54.575 54.840 0.124 0.000 0.816 528 L CB 1.052 43.201 42.059 0.150 0.000 1.236 528 L HN 0.524 nan 8.230 nan 0.000 0.419 529 L N 4.487 125.765 121.223 0.092 0.000 2.395 529 L HA 0.274 4.617 4.340 0.004 0.000 0.269 529 L C -1.158 175.773 176.870 0.102 0.000 1.133 529 L CA -1.552 53.334 54.840 0.077 0.000 0.812 529 L CB 0.317 42.408 42.059 0.054 0.000 1.125 529 L HN 0.406 nan 8.230 nan 0.000 0.452 530 P HA -0.228 nan 4.420 nan 0.000 0.226 530 P C -0.079 177.325 177.300 0.173 0.000 1.154 530 P CA 1.598 64.775 63.100 0.128 0.000 0.901 530 P CB 0.183 31.919 31.700 0.059 0.000 0.788 603 A N 3.296 126.229 122.820 0.188 0.000 2.536 603 A HA 0.342 4.665 4.320 0.004 0.000 0.234 603 A C -1.670 175.967 177.584 0.088 0.000 1.076 603 A CA -0.446 51.677 52.037 0.143 0.000 0.769 603 A CB -0.198 18.857 19.000 0.091 0.000 1.020 603 A HN 0.347 nan 8.150 nan 0.000 0.508 604 P HA 0.446 nan 4.420 nan 0.000 0.286 604 P C 0.198 177.509 177.300 0.019 0.000 1.261 604 P CA -0.006 63.113 63.100 0.032 0.000 0.821 604 P CB 1.138 32.846 31.700 0.014 0.000 1.013 605 G N 1.510 110.314 108.800 0.008 0.000 2.580 605 G HA2 0.513 4.475 3.960 0.004 0.000 0.278 605 G HA3 0.513 4.475 3.960 0.004 0.000 0.278 605 G C -0.476 174.417 174.900 -0.013 0.000 1.212 605 G CA -0.801 44.301 45.100 0.004 0.000 0.939 605 G HN 0.446 nan 8.290 nan 0.000 0.513 606 L N -0.320 120.899 121.223 -0.006 0.000 2.352 606 L HA 0.507 4.849 4.340 0.004 0.000 0.269 606 L C 0.287 177.156 176.870 -0.002 0.000 1.034 606 L CA -0.747 54.083 54.840 -0.017 0.000 0.806 606 L CB 1.727 43.789 42.059 0.004 0.000 1.244 606 L HN 0.770 nan 8.230 nan 0.000 0.447 607 E N 0.562 120.756 120.200 -0.009 0.000 2.238 607 E HA 0.617 4.969 4.350 0.004 0.000 0.267 607 E C -1.645 175.070 176.600 0.192 0.000 0.887 607 E CA -0.792 55.650 56.400 0.070 0.000 0.769 607 E CB 2.018 31.758 29.700 0.067 0.000 1.187 607 E HN 0.433 nan 8.360 nan 0.000 0.416 608 c N 1.691 120.428 118.600 0.228 0.000 2.889 608 c HA 0.700 5.272 4.570 0.004 0.000 0.307 608 c C -0.566 173.642 174.090 0.197 0.000 1.251 608 c CA -0.694 55.794 56.329 0.264 0.000 1.593 608 c CB 1.545 44.140 42.510 0.143 0.000 2.104 608 c HN 0.807 nan 8.230 nan 0.000 0.476 609 K N 0.455 120.912 120.400 0.094 0.000 2.536 609 K HA 0.718 5.040 4.320 0.004 0.000 0.269 609 K C -1.857 174.700 176.600 -0.071 0.000 0.965 609 K CA -0.574 55.678 56.287 -0.058 0.000 0.860 609 K CB 2.348 34.672 32.500 -0.292 0.000 1.423 609 K HN 0.381 nan 8.250 nan 0.000 0.438 610 V N 2.483 122.353 119.914 -0.073 0.000 2.384 610 V HA 0.342 4.465 4.120 0.004 0.000 0.287 610 V C -0.599 175.446 176.094 -0.081 0.000 1.020 610 V CA -0.740 61.525 62.300 -0.058 0.000 0.850 610 V CB 1.323 33.129 31.823 -0.028 0.000 0.987 610 V HN 0.577 nan 8.190 nan 0.000 0.436 611 K N 4.090 124.441 120.400 -0.082 0.000 2.182 611 K HA 0.662 4.984 4.320 0.004 0.000 0.262 611 K C -0.677 175.904 176.600 -0.032 0.000 0.957 611 K CA -0.612 55.630 56.287 -0.076 0.000 0.842 611 K CB 2.232 34.669 32.500 -0.105 0.000 1.099 611 K HN 0.683 nan 8.250 nan 0.000 0.438 612 E N 1.447 121.641 120.200 -0.009 0.000 2.288 612 E HA 0.276 4.628 4.350 0.004 0.000 0.268 612 E C -1.256 175.398 176.600 0.090 0.000 0.885 612 E CA -0.774 55.639 56.400 0.022 0.000 0.767 612 E CB 2.502 32.204 29.700 0.003 0.000 1.220 612 E HN 0.474 nan 8.360 nan 0.000 0.427 613 H N 0.719 119.769 119.070 -0.033 0.000 3.096 613 H HA 0.392 4.951 4.556 0.003 0.000 0.335 613 H C -1.332 173.982 175.328 -0.022 0.000 0.990 613 H CA -0.473 55.558 56.048 -0.028 0.000 1.393 613 H CB 1.601 31.345 29.762 -0.029 0.000 1.742 613 H HN 0.724 nan 8.280 nan 0.000 0.501 614 G N 4.586 113.143 108.800 -0.404 0.000 2.420 614 G HA2 0.548 4.510 3.960 0.004 0.000 0.331 614 G HA3 0.548 4.510 3.960 0.004 0.000 0.331 614 G C -0.886 173.755 174.900 -0.431 0.000 1.168 614 G CA -0.604 44.303 45.100 -0.322 0.000 0.936 614 G HN 0.542 nan 8.290 nan 0.000 0.479 615 I N 2.800 123.213 120.570 -0.262 0.000 2.406 615 I HA 0.283 4.455 4.170 0.004 0.000 0.290 615 I C -1.649 174.414 176.117 -0.090 0.000 0.999 615 I CA -2.092 59.107 61.300 -0.168 0.000 1.124 615 I CB 3.079 41.014 38.000 -0.109 0.000 1.289 615 I HN 0.343 nan 8.210 nan 0.000 0.441 616 P HA -0.110 nan 4.420 nan 0.000 0.201 616 P C -0.069 177.217 177.300 -0.023 0.000 0.995 616 P CA 0.454 63.531 63.100 -0.038 0.000 0.866 616 P CB 0.084 31.767 31.700 -0.028 0.000 0.652 617 A N 0.935 123.747 122.820 -0.013 0.000 2.473 617 A HA 0.311 4.633 4.320 0.004 0.000 0.282 617 A C -2.000 175.583 177.584 -0.002 0.000 1.163 617 A CA -0.770 51.265 52.037 -0.004 0.000 0.827 617 A CB -1.376 17.625 19.000 0.001 0.000 1.098 617 A HN 0.186 nan 8.150 nan 0.000 0.515 618 P HA 0.533 nan 4.420 nan 0.000 0.279 618 P C -0.368 176.943 177.300 0.018 0.000 1.276 618 P CA -0.343 62.760 63.100 0.005 0.000 0.801 618 P CB 0.727 32.431 31.700 0.007 0.000 1.127 619 Q N -0.824 118.991 119.800 0.024 0.000 3.226 619 Q HA 0.310 4.652 4.340 0.004 0.000 0.276 619 Q C 1.193 177.221 176.000 0.046 0.000 1.029 619 Q CA -0.533 55.291 55.803 0.034 0.000 0.854 619 Q CB 0.033 28.791 28.738 0.033 0.000 1.567 619 Q HN 0.315 nan 8.270 nan 0.000 0.481 620 E N 0.047 120.280 120.200 0.054 0.000 2.338 620 E HA -0.122 4.230 4.350 0.004 0.000 0.197 620 E C -0.240 176.408 176.600 0.079 0.000 1.007 620 E CA 0.710 57.154 56.400 0.074 0.000 0.849 620 E CB 0.345 30.091 29.700 0.078 0.000 0.774 620 E HN 0.201 nan 8.360 nan 0.000 0.506 621 Q N 0.021 119.856 119.800 0.059 0.000 2.320 621 Q HA 0.339 4.681 4.340 0.004 0.000 0.272 621 Q C -1.975 174.049 176.000 0.040 0.000 1.023 621 Q CA -0.468 55.365 55.803 0.049 0.000 0.855 621 Q CB 2.458 31.226 28.738 0.050 0.000 1.367 621 Q HN -0.095 nan 8.270 nan 0.000 0.406 622 V N 2.163 122.095 119.914 0.029 0.000 2.588 622 V HA 0.640 4.763 4.120 0.004 0.000 0.304 622 V C -0.223 175.899 176.094 0.046 0.000 1.042 622 V CA -0.578 61.753 62.300 0.052 0.000 0.877 622 V CB 1.760 33.597 31.823 0.025 0.000 0.996 622 V HN 0.901 nan 8.190 nan 0.000 0.425 623 T N 1.421 116.027 114.554 0.087 0.000 2.887 623 T HA 0.820 5.173 4.350 0.004 0.000 0.288 623 T C -1.082 173.646 174.700 0.046 0.000 1.021 623 T CA -0.859 61.261 62.100 0.034 0.000 1.000 623 T CB 1.985 70.852 68.868 -0.002 0.000 1.034 623 T HN 0.668 nan 8.240 nan 0.000 0.467 624 V N 1.339 121.256 119.914 0.004 0.000 2.686 624 V HA 0.817 4.939 4.120 0.004 0.000 0.306 624 V C -0.604 175.468 176.094 -0.037 0.000 1.065 624 V CA -0.550 61.732 62.300 -0.030 0.000 0.894 624 V CB 1.371 33.202 31.823 0.013 0.000 1.004 624 V HN 1.483 nan 8.190 nan 0.000 0.424 625 A N 5.432 128.219 122.820 -0.054 0.000 2.324 625 A HA 0.719 5.041 4.320 0.004 0.000 0.330 625 A C 0.131 177.691 177.584 -0.040 0.000 1.165 625 A CA -0.408 51.610 52.037 -0.032 0.000 0.813 625 A CB 0.980 19.963 19.000 -0.027 0.000 1.197 625 A HN 1.014 nan 8.150 nan 0.000 0.484 626 c N 1.169 119.761 118.600 -0.012 0.000 2.705 626 c HA 0.271 4.843 4.570 0.004 0.000 0.382 626 c C 1.058 175.146 174.090 -0.003 0.000 1.322 626 c CA -0.288 56.029 56.329 -0.020 0.000 2.290 626 c CB -0.516 42.036 42.510 0.071 0.000 2.650 626 c HN 0.891 nan 8.230 nan 0.000 0.695 627 E N 0.275 120.450 120.200 -0.041 0.000 2.369 627 E HA 0.138 4.490 4.350 0.004 0.000 0.255 627 E C -0.104 176.615 176.600 0.197 0.000 1.172 627 E CA -0.364 56.059 56.400 0.037 0.000 0.932 627 E CB 0.388 30.066 29.700 -0.037 0.000 1.040 627 E HN 0.625 nan 8.360 nan 0.000 0.454 628 E N -0.149 120.147 120.200 0.161 0.000 2.652 628 E HA -0.115 4.238 4.350 0.004 0.000 0.255 628 E C 0.629 177.362 176.600 0.223 0.000 0.952 628 E CA 1.085 57.579 56.400 0.156 0.000 0.947 628 E CB -0.079 29.685 29.700 0.107 0.000 0.912 628 E HN 0.730 nan 8.360 nan 0.000 0.489 629 G N 3.442 112.326 108.800 0.140 0.000 2.258 629 G HA2 -0.273 3.690 3.960 0.004 0.000 0.233 629 G HA3 -0.273 3.690 3.960 0.004 0.000 0.233 629 G C -0.465 174.391 174.900 -0.074 0.000 1.006 629 G CA 0.078 45.185 45.100 0.011 0.000 0.620 629 G HN 0.525 nan 8.290 nan 0.000 0.511 630 W N 1.329 122.618 121.300 -0.018 0.000 2.375 630 W HA 0.694 5.356 4.660 0.003 0.000 0.336 630 W C 0.334 176.843 176.519 -0.016 0.000 1.160 630 W CA -0.088 57.244 57.345 -0.022 0.000 1.266 630 W CB 1.146 30.598 29.460 -0.013 0.000 1.195 630 W HN 0.049 nan 8.180 nan 0.000 0.599 631 T N 3.308 117.981 114.554 0.199 0.000 2.797 631 T HA 0.332 4.684 4.350 0.004 0.000 0.279 631 T C -0.914 173.866 174.700 0.134 0.000 0.991 631 T CA -0.720 61.449 62.100 0.115 0.000 0.979 631 T CB 0.989 69.870 68.868 0.021 0.000 0.943 631 T HN 0.215 nan 8.240 nan 0.000 0.444 632 L N 4.558 125.847 121.223 0.110 0.000 2.433 632 L HA 0.307 4.649 4.340 0.004 0.000 0.275 632 L C 1.354 178.271 176.870 0.077 0.000 1.128 632 L CA 0.784 55.676 54.840 0.087 0.000 0.875 632 L CB 0.309 42.411 42.059 0.071 0.000 1.171 632 L HN 0.898 nan 8.230 nan 0.000 0.463 633 T N 0.555 115.151 114.554 0.071 0.000 2.985 633 T HA 0.503 4.855 4.350 0.004 0.000 0.254 633 T C 0.581 175.308 174.700 0.045 0.000 1.021 633 T CA 0.235 62.371 62.100 0.060 0.000 0.957 633 T CB 0.248 69.154 68.868 0.063 0.000 1.047 633 T HN 0.720 nan 8.240 nan 0.000 0.511 634 G N -0.180 108.643 108.800 0.039 0.000 2.766 634 G HA2 0.501 4.464 3.960 0.004 0.000 0.297 634 G HA3 0.501 4.464 3.960 0.004 0.000 0.297 634 G C -1.689 173.220 174.900 0.016 0.000 1.431 634 G CA -0.620 44.495 45.100 0.025 0.000 1.042 634 G HN 0.395 nan 8.290 nan 0.000 0.542 635 c N 2.665 121.269 118.600 0.008 0.000 2.522 635 c HA 0.895 5.468 4.570 0.004 0.000 0.344 635 c C 0.095 174.180 174.090 -0.008 0.000 1.104 635 c CA -0.073 56.253 56.329 -0.005 0.000 1.317 635 c CB -0.029 42.475 42.510 -0.011 0.000 1.896 635 c HN 1.234 nan 8.230 nan 0.000 0.443 636 S N 4.316 120.011 115.700 -0.009 0.000 2.661 636 S HA 0.954 5.426 4.470 0.004 0.000 0.285 636 S C -0.645 173.949 174.600 -0.011 0.000 1.138 636 S CA -0.379 57.818 58.200 -0.006 0.000 0.855 636 S CB 1.769 64.969 63.200 -0.001 0.000 1.136 636 S HN 1.812 nan 8.310 nan 0.000 0.484 637 A N 0.897 123.712 122.820 -0.008 0.000 2.365 637 A HA 0.758 5.081 4.320 0.004 0.000 0.318 637 A C -0.774 176.801 177.584 -0.015 0.000 1.091 637 A CA -0.893 51.136 52.037 -0.012 0.000 0.763 637 A CB 0.726 19.721 19.000 -0.008 0.000 1.248 637 A HN 0.834 nan 8.150 nan 0.000 0.442 638 L N 3.869 125.081 121.223 -0.019 0.000 2.276 638 L HA 0.294 4.636 4.340 0.004 0.000 0.286 638 L C -1.082 175.771 176.870 -0.027 0.000 1.061 638 L CA -1.772 53.055 54.840 -0.022 0.000 0.807 638 L CB 1.290 43.336 42.059 -0.021 0.000 1.177 638 L HN 0.643 nan 8.230 nan 0.000 0.429 639 P HA -0.242 nan 4.420 nan 0.000 0.210 639 P C 0.888 178.168 177.300 -0.032 0.000 1.151 639 P CA 1.584 64.658 63.100 -0.043 0.000 0.949 639 P CB -0.011 31.666 31.700 -0.038 0.000 0.786 640 G N -1.131 107.655 108.800 -0.024 0.000 2.598 640 G HA2 -0.332 3.630 3.960 0.004 0.000 0.269 640 G HA3 -0.332 3.630 3.960 0.004 0.000 0.269 640 G C 1.104 175.999 174.900 -0.009 0.000 1.289 640 G CA 1.796 46.886 45.100 -0.017 0.000 0.926 640 G HN 0.555 nan 8.290 nan 0.000 0.567 641 T N -1.851 112.701 114.554 -0.003 0.000 2.788 641 T HA 0.210 4.562 4.350 0.004 0.000 0.268 641 T C 1.576 176.289 174.700 0.022 0.000 1.044 641 T CA 2.126 64.231 62.100 0.008 0.000 1.139 641 T CB -0.485 68.387 68.868 0.007 0.000 0.867 641 T HN 2.132 nan 8.240 nan 0.000 0.454 642 S N 0.047 115.760 115.700 0.022 0.000 2.638 642 S HA 0.440 4.913 4.470 0.004 0.000 0.298 642 S C -0.720 173.916 174.600 0.059 0.000 1.111 642 S CA -0.964 57.267 58.200 0.051 0.000 1.027 642 S CB 1.018 64.248 63.200 0.050 0.000 1.064 642 S HN 0.474 nan 8.310 nan 0.000 0.525 643 H N 1.240 120.322 119.070 0.019 0.000 3.017 643 H HA 0.388 4.946 4.556 0.004 0.000 0.276 643 H C -0.411 174.932 175.328 0.026 0.000 1.062 643 H CA 0.009 56.069 56.048 0.020 0.000 1.486 643 H CB 0.083 29.856 29.762 0.018 0.000 1.507 643 H HN 0.517 nan 8.280 nan 0.000 0.508 644 V N 7.950 127.794 119.914 -0.116 0.000 2.521 644 V HA -0.086 4.036 4.120 0.004 0.000 0.286 644 V C 1.518 177.641 176.094 0.048 0.000 1.034 644 V CA 0.116 62.407 62.300 -0.015 0.000 1.045 644 V CB 0.759 32.556 31.823 -0.044 0.000 0.974 644 V HN 0.865 nan 8.190 nan 0.000 0.480 645 L N 3.723 125.015 121.223 0.116 0.000 2.095 645 L HA 0.327 4.669 4.340 0.004 0.000 0.204 645 L C 1.158 178.066 176.870 0.062 0.000 1.080 645 L CA 1.373 56.239 54.840 0.043 0.000 0.759 645 L CB -0.248 41.841 42.059 0.050 0.000 0.914 645 L HN 0.897 nan 8.230 nan 0.000 0.439 646 G N -1.408 107.560 108.800 0.279 0.000 2.315 646 G HA2 0.535 4.497 3.960 0.004 0.000 0.294 646 G HA3 0.535 4.497 3.960 0.004 0.000 0.294 646 G C -2.216 172.870 174.900 0.311 0.000 1.300 646 G CA -0.036 45.289 45.100 0.375 0.000 0.843 646 G HN 0.168 nan 8.290 nan 0.000 0.527 647 A N -0.584 122.372 122.820 0.227 0.000 2.455 647 A HA 1.001 5.323 4.320 0.004 0.000 0.300 647 A C -1.103 176.508 177.584 0.045 0.000 1.040 647 A CA -0.434 51.606 52.037 0.005 0.000 0.697 647 A CB 1.304 20.300 19.000 -0.006 0.000 1.265 647 A HN 2.255 nan 8.150 nan 0.000 0.407 648 Y N -1.491 118.804 120.300 -0.009 0.000 2.641 648 Y HA 0.775 5.327 4.550 0.004 0.000 0.333 648 Y C -0.316 175.582 175.900 -0.004 0.000 1.174 648 Y CA -0.975 57.085 58.100 -0.067 0.000 1.057 648 Y CB 0.941 39.314 38.460 -0.145 0.000 1.322 648 Y HN 1.147 nan 8.280 nan 0.000 0.457 649 A N 1.476 124.401 122.820 0.175 0.000 2.274 649 A HA 0.710 5.033 4.320 0.004 0.000 0.309 649 A C -1.238 176.484 177.584 0.230 0.000 1.226 649 A CA -0.742 51.377 52.037 0.136 0.000 0.853 649 A CB 0.541 19.595 19.000 0.090 0.000 1.146 649 A HN 0.736 nan 8.150 nan 0.000 0.518 650 V N 4.081 124.113 119.914 0.196 0.000 2.313 650 V HA 0.343 4.465 4.120 0.004 0.000 0.278 650 V C 0.511 176.679 176.094 0.123 0.000 1.017 650 V CA 0.230 62.645 62.300 0.191 0.000 0.823 650 V CB 0.095 32.039 31.823 0.201 0.000 1.010 650 V HN 1.245 nan 8.190 nan 0.000 0.443 651 D N 4.634 125.104 120.400 0.117 0.000 3.845 651 D HA -0.284 4.358 4.640 0.004 0.000 0.144 651 D C 0.798 177.155 176.300 0.094 0.000 0.889 651 D CA 2.195 56.254 54.000 0.097 0.000 1.096 651 D CB -0.474 40.368 40.800 0.070 0.000 0.515 651 D HN 0.532 nan 8.370 nan 0.000 0.525 652 N N -0.383 118.364 118.700 0.079 0.000 2.273 652 N HA 0.193 4.935 4.740 0.004 0.000 0.231 652 N C -0.859 174.681 175.510 0.050 0.000 1.134 652 N CA 0.342 53.437 53.050 0.075 0.000 0.856 652 N CB 0.734 39.274 38.487 0.088 0.000 1.068 652 N HN 0.251 nan 8.380 nan 0.000 0.510 653 T N 0.490 115.070 114.554 0.045 0.000 2.794 653 T HA 0.192 4.545 4.350 0.004 0.000 0.280 653 T C -0.135 174.571 174.700 0.010 0.000 0.987 653 T CA -0.446 61.666 62.100 0.021 0.000 0.993 653 T CB 1.918 70.797 68.868 0.019 0.000 0.939 653 T HN 0.106 nan 8.240 nan 0.000 0.449 654 c N 5.100 123.691 118.600 -0.015 0.000 2.303 654 c HA 0.651 5.223 4.570 0.004 0.000 0.341 654 c C -0.056 173.974 174.090 -0.101 0.000 1.244 654 c CA -0.330 55.970 56.329 -0.049 0.000 1.765 654 c CB -1.582 40.909 42.510 -0.032 0.000 2.379 654 c HN 0.709 nan 8.230 nan 0.000 0.530 655 V N 7.347 127.124 119.914 -0.229 0.000 2.398 655 V HA 0.508 4.631 4.120 0.004 0.000 0.286 655 V C -0.083 175.775 176.094 -0.393 0.000 1.026 655 V CA -0.379 61.724 62.300 -0.328 0.000 0.868 655 V CB 1.584 33.106 31.823 -0.502 0.000 0.982 655 V HN 0.708 nan 8.190 nan 0.000 0.443 656 V N 6.078 125.878 119.914 -0.190 0.000 2.448 656 V HA 0.572 4.694 4.120 0.004 0.000 0.295 656 V C -0.090 175.998 176.094 -0.010 0.000 1.025 656 V CA -0.769 61.474 62.300 -0.096 0.000 0.859 656 V CB 1.914 33.714 31.823 -0.038 0.000 0.988 656 V HN 0.759 nan 8.190 nan 0.000 0.431 657 R N 3.054 123.607 120.500 0.088 0.000 2.460 657 R HA 0.771 5.113 4.340 0.004 0.000 0.303 657 R C -0.255 176.150 176.300 0.175 0.000 0.968 657 R CA -0.243 55.971 56.100 0.189 0.000 0.889 657 R CB 2.094 32.638 30.300 0.406 0.000 1.123 657 R HN 0.883 nan 8.270 nan 0.000 0.455 658 S N 1.982 117.764 115.700 0.138 0.000 2.720 658 S HA 0.772 5.245 4.470 0.004 0.000 0.287 658 S C -0.895 173.774 174.600 0.115 0.000 1.168 658 S CA -1.169 57.102 58.200 0.118 0.000 0.832 658 S CB 2.502 65.749 63.200 0.078 0.000 1.166 658 S HN 0.687 nan 8.310 nan 0.000 0.493 659 R N -0.028 120.541 120.500 0.116 0.000 2.548 659 R HA 0.496 4.838 4.340 0.004 0.000 0.280 659 R C -1.119 175.235 176.300 0.090 0.000 1.061 659 R CA -0.761 55.393 56.100 0.091 0.000 0.915 659 R CB 0.616 30.960 30.300 0.074 0.000 1.210 659 R HN 0.720 nan 8.270 nan 0.000 0.442 672 V N 1.634 121.525 119.914 -0.039 0.000 2.472 672 V HA 0.764 4.886 4.120 0.004 0.000 0.290 672 V C 0.148 176.210 176.094 -0.053 0.000 1.037 672 V CA -0.250 62.029 62.300 -0.035 0.000 0.908 672 V CB 1.839 33.652 31.823 -0.017 0.000 0.985 672 V HN 0.960 nan 8.190 nan 0.000 0.454 673 T N 3.458 117.987 114.554 -0.043 0.000 2.824 673 T HA 0.715 5.067 4.350 0.004 0.000 0.282 673 T C -0.124 174.562 174.700 -0.024 0.000 0.993 673 T CA -0.360 61.712 62.100 -0.045 0.000 0.967 673 T CB 1.719 70.563 68.868 -0.039 0.000 0.960 673 T HN 0.920 nan 8.240 nan 0.000 0.441 674 A N 2.513 125.327 122.820 -0.010 0.000 2.301 674 A HA 0.740 5.062 4.320 0.004 0.000 0.312 674 A C -0.448 177.138 177.584 0.003 0.000 1.182 674 A CA -0.613 51.423 52.037 -0.001 0.000 0.826 674 A CB 0.572 19.580 19.000 0.013 0.000 1.134 674 A HN 0.696 nan 8.150 nan 0.000 0.501 675 V N 2.048 121.958 119.914 -0.006 0.000 2.376 675 V HA 0.620 4.742 4.120 0.004 0.000 0.287 675 V C 0.354 176.443 176.094 -0.008 0.000 1.015 675 V CA -0.338 61.958 62.300 -0.007 0.000 0.834 675 V CB 1.079 32.897 31.823 -0.008 0.000 1.001 675 V HN 1.158 nan 8.190 nan 0.000 0.428 676 A N 6.180 128.993 122.820 -0.011 0.000 2.317 676 A HA 0.871 5.193 4.320 0.004 0.000 0.327 676 A C -0.501 177.076 177.584 -0.011 0.000 1.178 676 A CA -0.557 51.474 52.037 -0.010 0.000 0.817 676 A CB 0.673 19.664 19.000 -0.015 0.000 1.189 676 A HN 0.787 nan 8.150 nan 0.000 0.489 677 I N 1.862 122.437 120.570 0.008 0.000 2.312 677 I HA 0.252 4.424 4.170 0.004 0.000 0.290 677 I C -0.706 175.443 176.117 0.052 0.000 1.008 677 I CA -0.229 61.084 61.300 0.023 0.000 1.226 677 I CB 1.025 39.044 38.000 0.032 0.000 1.371 677 I HN 0.497 nan 8.210 nan 0.000 0.468 678 c N 5.608 124.248 118.600 0.067 0.000 2.345 678 c HA 0.659 5.232 4.570 0.004 0.000 0.323 678 c C 0.140 174.465 174.090 0.392 0.000 1.276 678 c CA -0.639 55.794 56.329 0.173 0.000 1.543 678 c CB 0.462 42.995 42.510 0.039 0.000 2.211 678 c HN 0.812 nan 8.230 nan 0.000 0.493 679 c N 2.682 121.514 118.600 0.387 0.000 2.889 679 c HA 0.968 5.540 4.570 0.004 0.000 0.307 679 c C -0.199 173.927 174.090 0.060 0.000 1.251 679 c CA -0.790 55.713 56.329 0.290 0.000 1.593 679 c CB 1.810 44.395 42.510 0.127 0.000 2.104 679 c HN 1.070 nan 8.230 nan 0.000 0.476 680 R N -0.006 120.363 120.500 -0.220 0.000 2.764 680 R HA 0.678 5.020 4.340 0.004 0.000 0.270 680 R C -0.849 175.284 176.300 -0.278 0.000 1.014 680 R CA -0.307 55.562 56.100 -0.385 0.000 0.904 680 R CB 1.166 30.980 30.300 -0.811 0.000 1.236 680 R HN 0.532 nan 8.270 nan 0.000 0.466 681 S N 0.260 115.819 115.700 -0.236 0.000 2.552 681 S HA 0.061 4.534 4.470 0.004 0.000 0.289 681 S C -0.007 174.484 174.600 -0.181 0.000 1.304 681 S CA -0.227 57.875 58.200 -0.163 0.000 1.063 681 S CB 0.289 63.406 63.200 -0.139 0.000 0.848 681 S HN 0.498 nan 8.310 nan 0.000 0.499 682 R N 0.000 120.430 120.500 -0.116 0.000 2.786 682 R HA 0.000 4.342 4.340 0.004 0.000 0.208 682 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 682 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 682 R HN 0.000 nan 8.270 nan 0.000 0.535