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 1fou_1_H DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 11 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 12 I N 3.584 124.156 120.570 0.002 0.000 2.680 12 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 12 I C 0.993 177.114 176.117 0.007 0.000 1.144 12 I CA 0.326 61.629 61.300 0.006 0.000 1.370 12 I CB -0.391 37.615 38.000 0.010 0.000 1.420 12 I HN 0.505 nan 8.210 nan 0.000 0.540 13 N N 4.210 122.915 118.700 0.007 0.000 2.200 13 N HA -0.022 4.718 4.740 -0.000 0.000 0.233 13 N C 1.214 176.730 175.510 0.010 0.000 1.236 13 N CA 0.160 53.215 53.050 0.007 0.000 0.845 13 N CB 0.492 38.980 38.487 0.001 0.000 1.257 13 N HN 0.542 nan 8.380 nan 0.000 0.472 14 E N 1.059 121.264 120.200 0.009 0.000 2.007 14 E HA -0.156 4.194 4.350 -0.000 0.000 0.203 14 E C 1.771 178.380 176.600 0.016 0.000 1.020 14 E CA 2.103 58.509 56.400 0.010 0.000 0.845 14 E CB -0.155 29.550 29.700 0.008 0.000 0.779 14 E HN 0.502 nan 8.360 nan 0.000 0.466 15 I N -1.067 119.514 120.570 0.018 0.000 3.251 15 I HA -0.074 4.096 4.170 -0.000 0.000 0.277 15 I C 2.427 178.565 176.117 0.034 0.000 1.268 15 I CA 0.573 61.888 61.300 0.024 0.000 1.449 15 I CB -0.254 37.758 38.000 0.020 0.000 1.083 15 I HN 0.088 nan 8.210 nan 0.000 0.464 16 Q N 2.104 121.923 119.800 0.031 0.000 2.077 16 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 16 Q C 2.360 178.392 176.000 0.053 0.000 0.989 16 Q CA 2.176 58.002 55.803 0.040 0.000 0.853 16 Q CB -0.024 28.729 28.738 0.026 0.000 0.907 16 Q HN 0.559 nan 8.270 nan 0.000 0.418 17 R N -0.129 120.395 120.500 0.041 0.000 2.080 17 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 17 R C 2.477 178.817 176.300 0.067 0.000 1.137 17 R CA 1.957 58.085 56.100 0.047 0.000 0.943 17 R CB -0.351 29.967 30.300 0.030 0.000 0.846 17 R HN 0.438 nan 8.270 nan 0.000 0.431 18 Q N 0.559 120.393 119.800 0.057 0.000 2.096 18 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 18 Q C 2.179 178.230 176.000 0.085 0.000 0.993 18 Q CA 1.808 57.649 55.803 0.062 0.000 0.862 18 Q CB -0.133 28.630 28.738 0.041 0.000 0.915 18 Q HN 0.254 nan 8.270 nan 0.000 0.416 19 K N 0.793 121.249 120.400 0.093 0.000 2.032 19 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 19 K C 2.001 178.752 176.600 0.252 0.000 1.048 19 K CA 1.498 57.868 56.287 0.139 0.000 0.927 19 K CB -0.001 32.585 32.500 0.143 0.000 0.712 19 K HN 0.126 nan 8.250 nan 0.000 0.441 20 R N 0.502 121.136 120.500 0.223 0.000 2.096 20 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 20 R C 2.194 178.689 176.300 0.325 0.000 1.139 20 R CA 1.702 57.962 56.100 0.267 0.000 0.952 20 R CB -0.670 29.719 30.300 0.148 0.000 0.854 20 R HN 0.341 nan 8.270 nan 0.000 0.436 21 N N 0.898 119.739 118.700 0.236 0.000 2.104 21 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 21 N C 1.776 177.434 175.510 0.247 0.000 1.024 21 N CA 1.019 54.232 53.050 0.271 0.000 0.853 21 N CB -0.316 38.282 38.487 0.186 0.000 1.008 21 N HN 0.262 nan 8.380 nan 0.000 0.424 22 R N -0.222 120.353 120.500 0.126 0.000 2.117 22 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 22 R C 1.920 178.156 176.300 -0.107 0.000 1.143 22 R CA 1.540 57.613 56.100 -0.045 0.000 0.968 22 R CB -0.174 30.027 30.300 -0.165 0.000 0.863 22 R HN 0.347 nan 8.270 nan 0.000 0.444 23 W N -0.758 120.604 121.300 0.103 0.000 2.409 23 W HA -0.117 4.543 4.660 -0.000 0.000 0.299 23 W C 1.961 178.635 176.519 0.258 0.000 1.203 23 W CA 0.381 57.801 57.345 0.125 0.000 1.298 23 W CB -0.615 28.950 29.460 0.175 0.000 1.127 23 W HN 0.055 nan 8.180 nan 0.000 0.528 24 F N 1.353 121.537 119.950 0.390 0.000 2.095 24 F HA -0.254 4.273 4.527 0.000 0.000 0.298 24 F C 1.950 177.890 175.800 0.233 0.000 1.104 24 F CA 1.752 59.948 58.000 0.326 0.000 1.232 24 F CB -0.945 38.177 39.000 0.204 0.000 0.987 24 F HN -0.179 nan 8.300 nan 0.000 0.475 25 I N -0.226 120.263 120.570 -0.135 0.000 2.208 25 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 25 I C 2.517 178.499 176.117 -0.226 0.000 1.097 25 I CA 1.853 62.977 61.300 -0.293 0.000 1.363 25 I CB -1.011 36.918 38.000 -0.118 0.000 1.051 25 I HN 0.268 nan 8.210 nan 0.000 0.413 26 H N 0.842 119.765 119.070 -0.245 0.000 2.265 26 H HA -0.254 4.302 4.556 -0.000 0.000 0.295 26 H C 2.184 177.374 175.328 -0.231 0.000 1.084 26 H CA 2.298 58.149 56.048 -0.329 0.000 1.261 26 H CB -0.558 28.881 29.762 -0.538 0.000 1.360 26 H HN 0.312 nan 8.280 nan 0.000 0.487 27 Y N -0.004 120.317 120.300 0.035 0.000 2.145 27 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 27 Y C 2.976 178.842 175.900 -0.057 0.000 1.145 27 Y CA 1.042 59.190 58.100 0.081 0.000 1.148 27 Y CB -0.418 38.210 38.460 0.280 0.000 0.981 27 Y HN 0.246 nan 8.280 nan 0.000 0.507 28 L N 0.636 121.799 121.223 -0.099 0.000 1.997 28 L HA -0.373 3.967 4.340 -0.000 0.000 0.216 28 L C 1.646 178.403 176.870 -0.188 0.000 1.074 28 L CA 2.319 57.010 54.840 -0.248 0.000 0.763 28 L CB -0.651 41.002 42.059 -0.678 0.000 0.890 28 L HN 0.453 nan 8.230 nan 0.000 0.434 29 N N -1.770 116.807 118.700 -0.204 0.000 2.270 29 N HA -0.220 4.520 4.740 -0.000 0.000 0.181 29 N C 1.812 177.245 175.510 -0.128 0.000 1.016 29 N CA 0.977 53.926 53.050 -0.168 0.000 0.870 29 N CB -0.079 38.319 38.487 -0.147 0.000 0.979 29 N HN 0.343 nan 8.380 nan 0.000 0.431 30 Y N 2.069 122.202 120.300 -0.279 0.000 2.314 30 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 30 Y C 1.902 177.729 175.900 -0.121 0.000 1.129 30 Y CA 0.875 58.842 58.100 -0.221 0.000 1.201 30 Y CB -0.276 37.996 38.460 -0.314 0.000 0.999 30 Y HN -0.020 nan 8.280 nan 0.000 0.541 31 L N -0.555 120.574 121.223 -0.156 0.000 2.072 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.205 31 L C 2.442 179.067 176.870 -0.410 0.000 1.079 31 L CA 1.477 56.151 54.840 -0.278 0.000 0.752 31 L CB -0.624 41.357 42.059 -0.130 0.000 0.906 31 L HN 0.192 nan 8.230 nan 0.000 0.436 32 Q N -0.114 119.416 119.800 -0.451 0.000 2.079 32 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 32 Q C 2.499 177.873 176.000 -1.043 0.000 0.974 32 Q CA 1.911 57.211 55.803 -0.839 0.000 0.840 32 Q CB -0.062 28.203 28.738 -0.789 0.000 0.898 32 Q HN 0.600 nan 8.270 nan 0.000 0.430 33 S N 0.726 116.075 115.700 -0.585 0.000 2.383 33 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 33 S C 1.958 176.377 174.600 -0.301 0.000 1.030 33 S CA 0.874 58.870 58.200 -0.340 0.000 1.002 33 S CB -0.543 62.580 63.200 -0.128 0.000 0.829 33 S HN 0.261 nan 8.310 nan 0.000 0.467 34 L N 1.420 122.408 121.223 -0.392 0.000 2.005 34 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 34 L C 3.239 179.916 176.870 -0.323 0.000 1.072 34 L CA 1.201 55.825 54.840 -0.360 0.000 0.744 34 L CB -1.180 40.582 42.059 -0.495 0.000 0.895 34 L HN 0.466 nan 8.230 nan 0.000 0.433 35 A N 0.024 122.583 122.820 -0.434 0.000 1.848 35 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 35 A C 2.038 179.397 177.584 -0.375 0.000 1.220 35 A CA 2.059 53.809 52.037 -0.479 0.000 0.645 35 A CB -1.290 17.345 19.000 -0.609 0.000 0.842 35 A HN 0.348 nan 8.150 nan 0.000 0.451 36 Y N -0.045 120.012 120.300 -0.404 0.000 2.029 36 Y HA -0.321 4.229 4.550 -0.000 0.000 0.269 36 Y C 2.600 178.525 175.900 0.041 0.000 1.201 36 Y CA 1.393 59.416 58.100 -0.128 0.000 1.115 36 Y CB -1.452 36.987 38.460 -0.036 0.000 0.945 36 Y HN 0.494 nan 8.280 nan 0.000 0.497 37 Q N 1.123 121.011 119.800 0.147 0.000 2.325 37 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 37 Q C 0.369 176.428 176.000 0.097 0.000 0.988 37 Q CA 0.716 56.586 55.803 0.112 0.000 0.887 37 Q CB -0.644 28.114 28.738 0.034 0.000 0.915 37 Q HN 0.456 nan 8.270 nan 0.000 0.440 38 L N 1.131 122.387 121.223 0.055 0.000 2.485 38 L HA 0.020 4.360 4.340 -0.000 0.000 0.275 38 L C -0.100 176.823 176.870 0.089 0.000 1.207 38 L CA 0.095 54.884 54.840 -0.085 0.000 0.855 38 L CB -0.159 41.773 42.059 -0.212 0.000 1.114 38 L HN 0.133 nan 8.230 nan 0.000 0.485 39 F N 0.762 120.770 119.950 0.097 0.000 2.132 39 F HA -0.176 4.351 4.527 -0.000 0.000 0.500 39 F C 0.132 175.948 175.800 0.026 0.000 1.266 39 F CA 0.230 58.207 58.000 -0.038 0.000 1.605 39 F CB -0.358 38.585 39.000 -0.095 0.000 2.568 39 F HN 0.591 nan 8.300 nan 0.000 0.724 40 E N 2.960 123.229 120.200 0.116 0.000 2.218 40 E HA 0.380 4.730 4.350 -0.000 0.000 0.263 40 E C -0.475 176.167 176.600 0.070 0.000 0.879 40 E CA -0.729 55.757 56.400 0.144 0.000 0.762 40 E CB 0.829 30.595 29.700 0.110 0.000 1.166 40 E HN 0.491 nan 8.360 nan 0.000 0.415 41 W N 3.637 124.963 121.300 0.044 0.000 2.539 41 W HA -0.012 4.648 4.660 -0.000 0.000 0.299 41 W C 0.729 177.241 176.519 -0.012 0.000 1.165 41 W CA 1.067 58.410 57.345 -0.003 0.000 1.400 41 W CB 0.029 29.466 29.460 -0.037 0.000 1.123 41 W HN 0.675 nan 8.180 nan 0.000 0.533 42 E N 0.420 120.772 120.200 0.253 0.000 8.480 42 E HA -0.443 3.907 4.350 -0.000 0.000 0.161 42 E C 0.097 176.757 176.600 0.101 0.000 1.461 42 E CA 1.460 57.939 56.400 0.132 0.000 2.546 42 E CB -1.580 28.174 29.700 0.090 0.000 1.386 42 E HN 0.535 nan 8.360 nan 0.000 0.425 43 N N -0.811 117.920 118.700 0.051 0.000 2.686 43 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 43 N C -0.181 175.329 175.510 0.001 0.000 1.082 43 N CA 0.809 53.873 53.050 0.023 0.000 0.725 43 N CB -0.656 37.845 38.487 0.024 0.000 1.009 43 N HN 0.302 nan 8.380 nan 0.000 0.545 44 L N 0.154 121.369 121.223 -0.013 0.000 2.492 44 L HA 0.559 4.899 4.340 -0.000 0.000 0.263 44 L C -1.558 175.242 176.870 -0.116 0.000 1.062 44 L CA -1.608 53.182 54.840 -0.083 0.000 0.817 44 L CB 0.327 42.320 42.059 -0.110 0.000 1.441 44 L HN -0.040 nan 8.230 nan 0.000 0.493 45 P HA 0.107 nan 4.420 nan 0.000 0.276 45 P C -2.298 174.952 177.300 -0.084 0.000 1.235 45 P CA -1.303 61.698 63.100 -0.165 0.000 0.772 45 P CB 0.552 32.087 31.700 -0.275 0.000 0.871 46 P HA -0.175 nan 4.420 nan 0.000 0.224 46 P C 1.047 178.331 177.300 -0.026 0.000 1.142 46 P CA 1.371 64.455 63.100 -0.028 0.000 0.778 46 P CB -0.415 31.275 31.700 -0.016 0.000 0.764 47 T N -1.504 113.036 114.554 -0.023 0.000 2.942 47 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 47 T C 1.222 175.896 174.700 -0.043 0.000 1.062 47 T CA 0.472 62.559 62.100 -0.022 0.000 1.139 47 T CB -0.428 68.447 68.868 0.012 0.000 0.883 47 T HN 0.100 nan 8.240 nan 0.000 0.468 48 I N 4.129 124.672 120.570 -0.043 0.000 2.306 48 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 48 I C 0.015 176.107 176.117 -0.041 0.000 1.036 48 I CA -0.957 60.318 61.300 -0.042 0.000 1.221 48 I CB 0.482 38.465 38.000 -0.028 0.000 1.385 48 I HN 0.254 nan 8.210 nan 0.000 0.472 49 N N 9.310 127.991 118.700 -0.030 0.000 2.452 49 N HA 0.098 4.838 4.740 -0.000 0.000 0.266 49 N C -2.469 173.065 175.510 0.040 0.000 1.209 49 N CA -1.212 51.843 53.050 0.008 0.000 0.929 49 N CB 0.837 39.337 38.487 0.021 0.000 1.063 49 N HN 0.323 nan 8.380 nan 0.000 0.472 50 P HA 0.199 nan 4.420 nan 0.000 0.256 50 P C -0.615 176.753 177.300 0.113 0.000 1.689 50 P CA -0.192 62.930 63.100 0.035 0.000 1.124 50 P CB 0.617 32.350 31.700 0.054 0.000 1.766 51 S N 1.309 117.092 115.700 0.139 0.000 5.984 51 S HA -0.056 4.414 4.470 -0.000 0.000 0.117 51 S C 0.860 175.546 174.600 0.143 0.000 1.161 51 S CA -0.209 58.081 58.200 0.149 0.000 1.393 51 S CB -1.208 62.076 63.200 0.140 0.000 1.908 51 S HN 0.352 nan 8.310 nan 0.000 0.533 52 F N 3.722 123.685 119.950 0.020 0.000 2.161 52 F HA 0.004 4.531 4.527 0.000 0.000 0.300 52 F C 1.892 177.719 175.800 0.045 0.000 1.089 52 F CA 1.591 59.599 58.000 0.014 0.000 1.282 52 F CB -0.053 38.960 39.000 0.020 0.000 1.010 52 F HN 0.280 nan 8.300 nan 0.000 0.485 53 L N 0.328 121.798 121.223 0.412 0.000 1.955 53 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 53 L C 2.497 179.461 176.870 0.157 0.000 1.072 53 L CA 1.856 56.905 54.840 0.348 0.000 0.755 53 L CB -0.632 41.500 42.059 0.121 0.000 0.888 53 L HN 0.118 nan 8.230 nan 0.000 0.432 54 E N 0.153 120.428 120.200 0.126 0.000 2.110 54 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 54 E C 2.124 178.750 176.600 0.043 0.000 0.988 54 E CA 0.990 57.492 56.400 0.171 0.000 0.804 54 E CB -0.118 29.768 29.700 0.310 0.000 0.745 54 E HN 0.432 nan 8.360 nan 0.000 0.458 55 K N 0.441 120.743 120.400 -0.164 0.000 2.032 55 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 55 K C 2.341 178.682 176.600 -0.432 0.000 1.048 55 K CA 1.253 57.186 56.287 -0.589 0.000 0.927 55 K CB -0.043 32.135 32.500 -0.538 0.000 0.712 55 K HN -0.035 nan 8.250 nan 0.000 0.441 56 S N 1.376 116.895 115.700 -0.302 0.000 2.363 56 S HA -0.173 4.297 4.470 -0.000 0.000 0.218 56 S C 2.030 176.733 174.600 0.170 0.000 1.035 56 S CA 1.532 59.696 58.200 -0.060 0.000 1.043 56 S CB -0.409 62.783 63.200 -0.014 0.000 0.986 56 S HN 0.238 nan 8.310 nan 0.000 0.423 57 I N 1.246 121.924 120.570 0.179 0.000 2.113 57 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 57 I C 2.538 178.735 176.117 0.133 0.000 1.057 57 I CA 1.710 63.130 61.300 0.200 0.000 1.314 57 I CB -0.674 37.396 38.000 0.116 0.000 1.022 57 I HN 0.387 nan 8.210 nan 0.000 0.408 58 H N 0.780 119.902 119.070 0.086 0.000 2.267 58 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 58 H C 2.374 177.718 175.328 0.027 0.000 1.080 58 H CA 1.769 57.871 56.048 0.091 0.000 1.278 58 H CB -0.440 29.398 29.762 0.126 0.000 1.365 58 H HN 0.458 nan 8.280 nan 0.000 0.489 59 Q N -0.045 119.712 119.800 -0.072 0.000 1.985 59 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 59 Q C -0.175 175.621 176.000 -0.339 0.000 0.996 59 Q CA 1.475 57.038 55.803 -0.400 0.000 0.851 59 Q CB -0.061 28.079 28.738 -0.997 0.000 0.921 59 Q HN 0.276 nan 8.270 nan 0.000 0.418 60 F N -2.128 117.858 119.950 0.060 0.000 2.553 60 F HA 0.493 5.020 4.527 -0.000 0.000 0.335 60 F C 0.853 176.756 175.800 0.172 0.000 1.148 60 F CA -1.536 56.504 58.000 0.066 0.000 0.963 60 F CB 0.321 39.280 39.000 -0.068 0.000 1.217 60 F HN -0.008 nan 8.300 nan 0.000 0.441 61 G N 1.040 110.086 108.800 0.409 0.000 2.833 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 61 G C 0.596 175.832 174.900 0.560 0.000 1.110 61 G CA 1.064 46.398 45.100 0.389 0.000 0.715 61 G HN 0.506 nan 8.290 nan 0.000 0.598 62 Y N -1.044 119.469 120.300 0.355 0.000 3.166 62 Y HA 0.488 5.038 4.550 -0.000 0.000 0.494 62 Y C 1.238 177.363 175.900 0.375 0.000 1.234 62 Y CA -0.247 58.073 58.100 0.366 0.000 2.022 62 Y CB -0.426 38.120 38.460 0.145 0.000 1.658 62 Y HN 0.163 nan 8.280 nan 0.000 0.684 63 V N -1.529 118.718 119.914 0.554 0.000 3.218 63 V HA 0.295 4.415 4.120 -0.000 0.000 0.464 63 V C -0.585 175.672 176.094 0.271 0.000 0.682 63 V CA -0.132 62.397 62.300 0.382 0.000 2.004 63 V CB -0.669 31.402 31.823 0.413 0.000 2.469 63 V HN 1.143 nan 8.190 nan 0.000 0.496 64 G N 4.233 112.896 108.800 -0.229 0.000 2.659 64 G HA2 0.927 4.887 3.960 -0.000 0.000 0.296 64 G HA3 0.927 4.887 3.960 -0.000 0.000 0.296 64 G C -1.728 172.434 174.900 -1.231 0.000 1.369 64 G CA -0.471 44.252 45.100 -0.628 0.000 0.937 64 G HN 1.194 nan 8.290 nan 0.000 0.485 65 F N 0.092 119.951 119.950 -0.151 0.000 2.635 65 F HA 0.653 5.180 4.527 -0.000 0.000 0.314 65 F C -0.542 175.179 175.800 -0.132 0.000 1.119 65 F CA -1.096 56.808 58.000 -0.159 0.000 1.000 65 F CB 1.941 40.862 39.000 -0.132 0.000 1.278 65 F HN 0.807 nan 8.300 nan 0.000 0.446 66 Y N -0.905 119.241 120.300 -0.256 0.000 2.713 66 Y HA 0.516 5.066 4.550 -0.000 0.000 0.335 66 Y C -1.390 174.293 175.900 -0.363 0.000 1.222 66 Y CA -1.840 56.036 58.100 -0.374 0.000 1.061 66 Y CB 1.356 39.227 38.460 -0.981 0.000 1.314 66 Y HN 0.476 nan 8.280 nan 0.000 0.453 67 K N 2.806 123.012 120.400 -0.324 0.000 2.054 67 K HA 0.008 4.328 4.320 -0.000 0.000 0.242 67 K C -0.841 175.453 176.600 -0.511 0.000 1.157 67 K CA 0.186 56.172 56.287 -0.502 0.000 1.079 67 K CB -0.408 31.939 32.500 -0.256 0.000 1.331 67 K HN 0.546 nan 8.250 nan 0.000 0.317 68 D N 4.198 124.033 120.400 -0.941 0.000 2.352 68 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 68 D C -1.337 174.807 176.300 -0.261 0.000 1.224 68 D CA -2.407 51.205 54.000 -0.646 0.000 0.879 68 D CB 1.325 41.695 40.800 -0.718 0.000 1.057 68 D HN 0.203 nan 8.370 nan 0.000 0.491 69 P HA -0.210 nan 4.420 nan 0.000 0.218 69 P C 1.295 178.552 177.300 -0.072 0.000 1.146 69 P CA 0.884 63.941 63.100 -0.072 0.000 0.820 69 P CB 0.358 32.047 31.700 -0.018 0.000 0.778 70 V N -0.906 118.969 119.914 -0.066 0.000 2.374 70 V HA 0.021 4.141 4.120 -0.000 0.000 0.241 70 V C 1.736 177.792 176.094 -0.064 0.000 1.034 70 V CA 0.924 63.193 62.300 -0.052 0.000 1.037 70 V CB -0.539 31.262 31.823 -0.037 0.000 0.682 70 V HN -0.062 nan 8.190 nan 0.000 0.463 71 I N 1.438 121.957 120.570 -0.085 0.000 2.392 71 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 71 I C 0.174 176.190 176.117 -0.169 0.000 0.985 71 I CA -0.308 60.937 61.300 -0.092 0.000 1.221 71 I CB 1.746 39.715 38.000 -0.052 0.000 1.366 71 I HN 0.179 nan 8.210 nan 0.000 0.467 72 S N 5.671 121.302 115.700 -0.115 0.000 3.517 72 S HA 0.305 4.775 4.470 -0.000 0.000 0.284 72 S C -0.599 173.995 174.600 -0.010 0.000 1.260 72 S CA -0.335 57.801 58.200 -0.107 0.000 0.975 72 S CB -0.781 62.421 63.200 0.003 0.000 1.540 72 S HN 0.564 nan 8.310 nan 0.000 0.506 73 Y N -0.327 119.848 120.300 -0.208 0.000 2.788 73 Y HA -0.185 4.365 4.550 -0.000 0.000 0.050 73 Y C -0.281 175.500 175.900 -0.197 0.000 1.997 73 Y CA -0.285 57.695 58.100 -0.200 0.000 1.194 73 Y CB -1.652 36.732 38.460 -0.127 0.000 1.860 73 Y HN 0.624 nan 8.280 nan 0.000 0.294 74 I N 1.548 122.016 120.570 -0.170 0.000 2.982 74 I HA 0.877 5.047 4.170 -0.000 0.000 0.312 74 I C 0.156 176.124 176.117 -0.249 0.000 1.041 74 I CA -0.884 60.258 61.300 -0.263 0.000 1.053 74 I CB 1.876 39.575 38.000 -0.500 0.000 1.248 74 I HN 0.514 nan 8.210 nan 0.000 0.471 75 A N 1.909 124.459 122.820 -0.451 0.000 2.332 75 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 75 A C -0.660 176.542 177.584 -0.638 0.000 1.153 75 A CA -0.476 51.089 52.037 -0.786 0.000 0.764 75 A CB 0.549 19.383 19.000 -0.277 0.000 1.174 75 A HN 0.942 nan 8.150 nan 0.000 0.467 76 C N 1.124 120.099 119.300 -0.541 0.000 3.090 76 C HA 0.825 5.285 4.460 -0.000 0.000 0.305 76 C C -0.733 174.352 174.990 0.159 0.000 1.292 76 C CA -1.180 57.748 59.018 -0.149 0.000 1.482 76 C CB 1.506 29.128 27.740 -0.196 0.000 1.897 76 C HN 0.735 nan 8.230 nan 0.000 0.469 77 N N 0.263 119.073 118.700 0.183 0.000 2.417 77 N HA 0.800 5.540 4.740 -0.000 0.000 0.300 77 N C 0.212 175.717 175.510 -0.009 0.000 1.102 77 N CA 0.304 53.386 53.050 0.052 0.000 0.886 77 N CB 2.165 40.537 38.487 -0.191 0.000 1.203 77 N HN 1.250 nan 8.380 nan 0.000 0.496 78 G N -0.620 108.057 108.800 -0.206 0.000 2.791 78 G HA2 0.640 4.600 3.960 -0.000 0.000 0.158 78 G HA3 0.640 4.600 3.960 -0.000 0.000 0.158 78 G C -1.878 172.892 174.900 -0.215 0.000 1.193 78 G CA -0.230 44.668 45.100 -0.337 0.000 1.032 78 G HN 0.629 nan 8.290 nan 0.000 0.557 79 A N -0.017 122.654 122.820 -0.249 0.000 2.530 79 A HA 0.663 4.983 4.320 -0.000 0.000 0.279 79 A C -0.353 177.156 177.584 -0.124 0.000 1.109 79 A CA -0.480 51.603 52.037 0.076 0.000 0.763 79 A CB 0.456 19.442 19.000 -0.023 0.000 1.257 79 A HN 0.723 nan 8.150 nan 0.000 0.424 80 L N 2.447 123.547 121.223 -0.205 0.000 2.615 80 L HA 0.188 4.528 4.340 -0.000 0.000 0.284 80 L C 1.076 177.877 176.870 -0.114 0.000 1.237 80 L CA 0.989 55.660 54.840 -0.282 0.000 0.905 80 L CB 0.263 42.119 42.059 -0.339 0.000 1.149 80 L HN 0.976 nan 8.230 nan 0.000 0.499 81 S N 1.390 117.024 115.700 -0.110 0.000 2.843 81 S HA 0.937 5.407 4.470 -0.000 0.000 0.301 81 S C -0.198 174.366 174.600 -0.060 0.000 1.206 81 S CA -0.230 57.929 58.200 -0.068 0.000 0.875 81 S CB 1.567 64.727 63.200 -0.068 0.000 1.248 81 S HN 1.309 nan 8.310 nan 0.000 0.555 82 G N 0.198 108.971 108.800 -0.045 0.000 2.660 82 G HA2 0.160 4.120 3.960 -0.000 0.000 0.247 82 G HA3 0.160 4.120 3.960 -0.000 0.000 0.247 82 G C -0.826 174.057 174.900 -0.028 0.000 1.328 82 G CA 0.088 45.165 45.100 -0.038 0.000 0.884 82 G HN 0.935 nan 8.290 nan 0.000 0.531 83 Q N -0.448 119.338 119.800 -0.024 0.000 2.222 83 Q HA 0.708 5.048 4.340 -0.000 0.000 0.211 83 Q C 1.564 177.553 176.000 -0.019 0.000 1.013 83 Q CA -0.356 55.435 55.803 -0.019 0.000 0.993 83 Q CB 0.573 29.300 28.738 -0.018 0.000 1.151 83 Q HN 0.602 nan 8.270 nan 0.000 0.544 84 R N 0.166 120.655 120.500 -0.017 0.000 1.364 84 R HA 0.422 4.762 4.340 -0.000 0.000 0.097 84 R C -0.423 175.861 176.300 -0.027 0.000 0.962 84 R CA 0.270 56.360 56.100 -0.016 0.000 1.960 84 R CB -0.482 29.812 30.300 -0.010 0.000 1.053 84 R HN 0.965 nan 8.270 nan 0.000 0.714 85 D N -3.024 117.353 120.400 -0.037 0.000 2.918 85 D HA -0.063 4.577 4.640 -0.000 0.000 0.342 85 D C 0.874 177.108 176.300 -0.110 0.000 1.403 85 D CA -0.034 53.920 54.000 -0.077 0.000 0.776 85 D CB -0.083 40.665 40.800 -0.088 0.000 1.365 85 D HN 0.116 nan 8.370 nan 0.000 0.468 86 V N -1.412 118.366 119.914 -0.228 0.000 2.282 86 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 86 V C 1.786 177.802 176.094 -0.130 0.000 1.057 86 V CA 1.606 63.741 62.300 -0.275 0.000 1.032 86 V CB -1.590 29.905 31.823 -0.547 0.000 0.645 86 V HN 0.616 nan 8.190 nan 0.000 0.447 87 Y N 0.542 120.825 120.300 -0.027 0.000 2.788 87 Y HA 0.257 4.807 4.550 -0.000 0.000 0.224 87 Y C 2.059 177.935 175.900 -0.040 0.000 0.961 87 Y CA 0.738 58.814 58.100 -0.040 0.000 1.023 87 Y CB -0.144 38.279 38.460 -0.062 0.000 1.053 87 Y HN 0.284 nan 8.280 nan 0.000 0.465 88 N N -1.510 117.279 118.700 0.149 0.000 1.961 88 N HA -0.060 4.680 4.740 -0.000 0.000 0.219 88 N C -0.959 174.571 175.510 0.033 0.000 1.432 88 N CA -0.096 52.988 53.050 0.056 0.000 0.747 88 N CB 0.314 38.824 38.487 0.037 0.000 1.121 88 N HN 0.128 nan 8.380 nan 0.000 0.575 89 Q N 1.377 121.193 119.800 0.026 0.000 2.304 89 Q HA 0.197 4.537 4.340 -0.000 0.000 0.301 89 Q C -0.186 175.804 176.000 -0.018 0.000 1.063 89 Q CA 0.405 56.190 55.803 -0.029 0.000 0.947 89 Q CB 0.664 29.337 28.738 -0.109 0.000 1.201 89 Q HN 0.359 nan 8.270 nan 0.000 0.389 90 A N 4.009 126.817 122.820 -0.020 0.000 2.407 90 A HA 0.172 4.492 4.320 -0.000 0.000 0.248 90 A C 1.056 178.620 177.584 -0.032 0.000 1.082 90 A CA 0.079 52.099 52.037 -0.028 0.000 0.785 90 A CB 0.509 19.484 19.000 -0.042 0.000 1.020 90 A HN 0.920 nan 8.150 nan 0.000 0.489 91 T N 0.623 115.155 114.554 -0.037 0.000 2.781 91 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 91 T C 0.774 175.432 174.700 -0.069 0.000 1.039 91 T CA 1.491 63.568 62.100 -0.037 0.000 1.147 91 T CB -0.115 68.734 68.868 -0.032 0.000 0.865 91 T HN 0.440 nan 8.240 nan 0.000 0.423 92 V N 0.091 119.953 119.914 -0.087 0.000 3.103 92 V HA 0.486 4.606 4.120 -0.000 0.000 0.318 92 V C 0.265 176.274 176.094 -0.142 0.000 1.114 92 V CA -0.791 61.430 62.300 -0.132 0.000 1.020 92 V CB 1.905 33.667 31.823 -0.100 0.000 1.085 92 V HN 0.242 nan 8.190 nan 0.000 0.446 93 F N 1.014 120.698 119.950 -0.443 0.000 2.479 93 F HA 0.329 4.856 4.527 0.000 0.000 0.280 93 F C 1.178 176.871 175.800 -0.178 0.000 0.982 93 F CA 0.622 58.366 58.000 -0.427 0.000 1.276 93 F CB 0.171 38.645 39.000 -0.876 0.000 1.137 93 F HN 0.655 nan 8.300 nan 0.000 0.660 94 R N 0.365 120.821 120.500 -0.074 0.000 2.362 94 R HA -0.088 4.252 4.340 -0.000 0.000 0.325 94 R C -0.986 175.274 176.300 -0.068 0.000 1.082 94 R CA 0.364 56.442 56.100 -0.036 0.000 0.940 94 R CB -2.289 27.970 30.300 -0.068 0.000 2.664 94 R HN 0.348 nan 8.270 nan 0.000 0.501 95 A N 2.856 125.751 122.820 0.125 0.000 2.326 95 A HA 0.992 5.312 4.320 -0.000 0.000 0.303 95 A C 0.106 177.764 177.584 0.123 0.000 1.164 95 A CA -0.309 51.813 52.037 0.143 0.000 0.929 95 A CB 1.763 21.000 19.000 0.396 0.000 1.363 95 A HN 1.983 nan 8.150 nan 0.000 0.498 96 A N -0.461 122.438 122.820 0.132 0.000 2.401 96 A HA 0.599 4.919 4.320 -0.000 0.000 0.313 96 A C -0.433 177.212 177.584 0.103 0.000 1.013 96 A CA 0.352 52.446 52.037 0.095 0.000 1.034 96 A CB -0.025 19.000 19.000 0.042 0.000 1.324 96 A HN 1.533 nan 8.150 nan 0.000 0.366 97 S N 1.331 117.110 115.700 0.131 0.000 3.407 97 S HA 0.743 5.213 4.470 -0.000 0.000 0.315 97 S C -2.953 171.715 174.600 0.114 0.000 1.211 97 S CA -0.533 57.741 58.200 0.124 0.000 1.148 97 S CB 0.837 64.130 63.200 0.155 0.000 1.511 97 S HN 0.785 nan 8.310 nan 0.000 0.604 98 P HA 0.391 nan 4.420 nan 0.000 0.286 98 P C 0.216 177.578 177.300 0.103 0.000 1.269 98 P CA 0.033 63.187 63.100 0.089 0.000 0.787 98 P CB 0.897 32.642 31.700 0.077 0.000 0.920 99 V N 0.724 120.679 119.914 0.068 0.000 1.910 99 V HA -0.294 3.826 4.120 -0.000 0.000 0.081 99 V C 0.144 176.286 176.094 0.080 0.000 0.454 99 V CA 1.819 64.151 62.300 0.054 0.000 1.406 99 V CB -2.874 28.979 31.823 0.050 0.000 1.664 99 V HN 0.763 nan 8.190 nan 0.000 0.866 100 Y N -0.250 120.054 120.300 0.007 0.000 2.433 100 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 100 Y C -0.374 175.551 175.900 0.041 0.000 1.026 100 Y CA -0.614 57.495 58.100 0.016 0.000 1.037 100 Y CB 2.082 40.541 38.460 -0.001 0.000 1.245 100 Y HN 0.251 nan 8.280 nan 0.000 0.443 101 Q N 4.706 124.271 119.800 -0.391 0.000 2.476 101 Q HA 0.457 4.797 4.340 -0.000 0.000 0.236 101 Q C -2.241 173.639 176.000 -0.199 0.000 0.844 101 Q CA -0.566 55.178 55.803 -0.098 0.000 0.972 101 Q CB 1.470 30.179 28.738 -0.048 0.000 1.498 101 Q HN 0.590 nan 8.270 nan 0.000 0.454 102 K N 1.384 121.819 120.400 0.059 0.000 2.305 102 K HA 0.740 5.060 4.320 -0.000 0.000 0.268 102 K C -1.310 175.440 176.600 0.251 0.000 1.034 102 K CA -0.524 55.837 56.287 0.124 0.000 0.879 102 K CB 1.655 34.293 32.500 0.230 0.000 1.506 102 K HN 0.637 nan 8.250 nan 0.000 0.425 103 E N -0.029 120.319 120.200 0.247 0.000 2.412 103 E HA 0.576 4.926 4.350 -0.000 0.000 0.279 103 E C -1.543 175.226 176.600 0.282 0.000 0.984 103 E CA -0.809 55.729 56.400 0.229 0.000 0.788 103 E CB 2.307 32.049 29.700 0.070 0.000 1.277 103 E HN 0.443 nan 8.360 nan 0.000 0.455 104 F N -1.648 118.223 119.950 -0.132 0.000 2.740 104 F HA 0.439 4.966 4.527 -0.000 0.000 0.312 104 F C -1.183 174.553 175.800 -0.107 0.000 1.121 104 F CA -1.456 56.406 58.000 -0.230 0.000 0.977 104 F CB 0.320 38.968 39.000 -0.586 0.000 1.265 104 F HN 0.092 nan 8.300 nan 0.000 0.443 105 K N 2.309 122.686 120.400 -0.038 0.000 2.397 105 K HA 0.478 4.798 4.320 -0.000 0.000 0.265 105 K C -0.647 175.899 176.600 -0.090 0.000 0.982 105 K CA 0.013 56.263 56.287 -0.063 0.000 0.931 105 K CB 0.249 32.752 32.500 0.005 0.000 0.943 105 K HN 0.600 nan 8.250 nan 0.000 0.501 106 L N 1.445 122.630 121.223 -0.063 0.000 2.319 106 L HA 0.520 4.860 4.340 -0.000 0.000 0.267 106 L C -0.427 176.529 176.870 0.144 0.000 1.011 106 L CA -1.305 53.520 54.840 -0.025 0.000 0.818 106 L CB 0.759 42.768 42.059 -0.083 0.000 1.316 106 L HN 0.602 nan 8.230 nan 0.000 0.432 107 Y N 1.299 121.587 120.300 -0.020 0.000 2.499 107 Y HA -0.291 4.259 4.550 0.000 0.000 0.044 107 Y C -1.273 174.652 175.900 0.042 0.000 1.695 107 Y CA -0.301 57.803 58.100 0.007 0.000 1.424 107 Y CB -0.253 38.216 38.460 0.015 0.000 2.069 107 Y HN 0.833 nan 8.280 nan 0.000 0.253 108 N N 1.699 119.915 118.700 -0.807 0.000 2.431 108 N HA 0.569 5.309 4.740 -0.000 0.000 0.275 108 N C -2.066 172.959 175.510 -0.807 0.000 1.091 108 N CA 0.117 52.827 53.050 -0.568 0.000 0.922 108 N CB 2.328 40.644 38.487 -0.285 0.000 1.666 108 N HN 0.774 nan 8.380 nan 0.000 0.484 109 Y N 0.010 119.998 120.300 -0.520 0.000 2.993 109 Y HA 0.136 4.686 4.550 -0.000 0.000 0.413 109 Y C -1.258 174.576 175.900 -0.110 0.000 1.115 109 Y CA -0.690 57.223 58.100 -0.312 0.000 1.316 109 Y CB 0.535 38.797 38.460 -0.331 0.000 1.601 109 Y HN 0.460 nan 8.280 nan 0.000 0.503 110 R N 2.990 122.613 120.500 -1.462 0.000 2.538 110 R HA 0.274 4.614 4.340 -0.000 0.000 0.282 110 R C -0.363 175.462 176.300 -0.793 0.000 1.009 110 R CA 1.991 57.451 56.100 -1.066 0.000 1.063 110 R CB -0.025 29.741 30.300 -0.889 0.000 0.945 110 R HN 0.877 nan 8.270 nan 0.000 0.414 111 D N -0.100 120.095 120.400 -0.342 0.000 2.894 111 D HA -0.221 4.419 4.640 -0.000 0.000 0.222 111 D C -0.345 175.902 176.300 -0.088 0.000 1.172 111 D CA 1.605 55.512 54.000 -0.155 0.000 1.979 111 D CB -0.602 40.145 40.800 -0.087 0.000 1.320 111 D HN 0.391 nan 8.370 nan 0.000 0.570 112 M N 1.158 120.720 119.600 -0.065 0.000 2.131 112 M HA 0.441 4.921 4.480 -0.000 0.000 0.345 112 M C -1.473 174.809 176.300 -0.030 0.000 1.060 112 M CA -0.074 55.227 55.300 0.002 0.000 1.011 112 M CB 0.767 33.426 32.600 0.098 0.000 1.328 112 M HN -0.009 nan 8.290 nan 0.000 0.396 113 K N 2.822 123.189 120.400 -0.055 0.000 2.546 113 K HA 0.536 4.856 4.320 -0.000 0.000 0.264 113 K C -1.213 175.362 176.600 -0.043 0.000 0.937 113 K CA -0.141 56.105 56.287 -0.069 0.000 0.833 113 K CB 2.120 34.552 32.500 -0.113 0.000 1.378 113 K HN 0.796 nan 8.250 nan 0.000 0.432 114 E N 0.596 120.775 120.200 -0.035 0.000 2.780 114 E HA 0.222 4.572 4.350 -0.000 0.000 0.152 114 E C 0.068 176.659 176.600 -0.014 0.000 0.820 114 E CA -0.634 55.755 56.400 -0.017 0.000 0.902 114 E CB 1.134 30.831 29.700 -0.005 0.000 2.035 114 E HN 0.548 nan 8.360 nan 0.000 0.384 115 E N 0.770 120.969 120.200 -0.002 0.000 2.629 115 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 115 E C -0.033 176.572 176.600 0.008 0.000 0.955 115 E CA 0.148 56.551 56.400 0.004 0.000 1.191 115 E CB 0.326 30.035 29.700 0.015 0.000 1.175 115 E HN 0.396 nan 8.360 nan 0.000 0.501 116 D N 2.856 123.269 120.400 0.021 0.000 2.736 116 D HA -0.002 4.638 4.640 -0.000 0.000 0.228 116 D C 0.888 177.226 176.300 0.063 0.000 1.077 116 D CA -0.254 53.771 54.000 0.042 0.000 1.096 116 D CB -0.355 40.462 40.800 0.028 0.000 1.138 116 D HN 0.096 nan 8.370 nan 0.000 0.461 117 M N -0.052 119.580 119.600 0.053 0.000 1.725 117 M HA 0.186 4.666 4.480 -0.000 0.000 0.115 117 M C 0.565 176.981 176.300 0.193 0.000 1.079 117 M CA 0.317 55.660 55.300 0.071 0.000 0.494 117 M CB -0.372 32.231 32.600 0.005 0.000 0.793 117 M HN 0.071 nan 8.290 nan 0.000 0.210 118 G N -1.250 107.679 108.800 0.216 0.000 2.026 118 G HA2 0.483 4.443 3.960 -0.000 0.000 0.208 118 G HA3 0.483 4.443 3.960 -0.000 0.000 0.208 118 G C -1.685 173.383 174.900 0.280 0.000 1.640 118 G CA -0.577 44.774 45.100 0.419 0.000 0.946 118 G HN 0.864 nan 8.290 nan 0.000 0.709 119 V N 1.574 121.621 119.914 0.221 0.000 2.732 119 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 119 V C 0.173 176.307 176.094 0.066 0.000 1.053 119 V CA -0.906 61.468 62.300 0.123 0.000 0.957 119 V CB 2.075 33.953 31.823 0.092 0.000 1.018 119 V HN 0.732 nan 8.190 nan 0.000 0.452 120 V N 4.789 124.676 119.914 -0.044 0.000 2.376 120 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 120 V C -0.095 175.888 176.094 -0.185 0.000 1.015 120 V CA -0.364 61.852 62.300 -0.140 0.000 0.834 120 V CB 1.411 33.059 31.823 -0.293 0.000 1.001 120 V HN 0.637 nan 8.190 nan 0.000 0.428 121 I N 5.023 125.612 120.570 0.030 0.000 2.474 121 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 121 I C -0.450 175.752 176.117 0.142 0.000 1.048 121 I CA -0.165 61.180 61.300 0.074 0.000 1.383 121 I CB 0.490 38.583 38.000 0.155 0.000 1.412 121 I HN 0.480 nan 8.210 nan 0.000 0.531 122 Y N 3.825 124.186 120.300 0.102 0.000 2.487 122 Y HA 0.187 4.737 4.550 0.000 0.000 0.337 122 Y C 1.142 177.073 175.900 0.051 0.000 1.076 122 Y CA -0.803 57.343 58.100 0.076 0.000 1.115 122 Y CB 2.025 40.497 38.460 0.020 0.000 1.235 122 Y HN 0.606 nan 8.280 nan 0.000 0.468 123 N N 0.857 119.703 118.700 0.243 0.000 2.173 123 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 123 N C -0.459 175.151 175.510 0.166 0.000 1.025 123 N CA 0.618 53.770 53.050 0.169 0.000 0.852 123 N CB 0.252 38.876 38.487 0.229 0.000 0.998 123 N HN 0.624 nan 8.380 nan 0.000 0.427 124 N N -0.054 118.674 118.700 0.046 0.000 2.697 124 N HA 0.044 4.784 4.740 -0.000 0.000 0.272 124 N C -1.306 174.109 175.510 -0.159 0.000 1.381 124 N CA -0.410 52.583 53.050 -0.096 0.000 0.797 124 N CB 0.916 39.338 38.487 -0.110 0.000 1.523 124 N HN 0.147 nan 8.380 nan 0.000 0.518 125 D N -0.521 119.771 120.400 -0.180 0.000 2.488 125 D HA 0.194 4.834 4.640 -0.000 0.000 0.260 125 D C -0.223 175.891 176.300 -0.311 0.000 1.273 125 D CA 0.517 54.408 54.000 -0.182 0.000 0.912 125 D CB -0.151 40.562 40.800 -0.145 0.000 0.982 125 D HN 0.252 nan 8.370 nan 0.000 0.492 126 M N -0.573 118.752 119.600 -0.458 0.000 2.415 126 M HA 0.360 4.840 4.480 -0.000 0.000 0.292 126 M C -1.126 174.755 176.300 -0.698 0.000 1.107 126 M CA -0.380 54.460 55.300 -0.765 0.000 0.927 126 M CB 1.827 33.562 32.600 -1.442 0.000 1.808 126 M HN -0.075 nan 8.290 nan 0.000 0.509 127 A N 4.517 126.933 122.820 -0.673 0.000 2.358 127 A HA 0.258 4.578 4.320 -0.000 0.000 0.232 127 A C -0.307 177.277 177.584 -0.000 0.000 1.498 127 A CA 0.138 51.912 52.037 -0.438 0.000 1.400 127 A CB -1.406 17.359 19.000 -0.392 0.000 0.852 127 A HN 0.676 nan 8.150 nan 0.000 0.605 128 F N 0.689 120.638 119.950 -0.002 0.000 2.495 128 F HA 0.228 4.755 4.527 0.000 0.000 0.365 128 F C -1.970 173.934 175.800 0.172 0.000 1.090 128 F CA -2.107 55.946 58.000 0.089 0.000 1.235 128 F CB 0.936 39.992 39.000 0.093 0.000 1.119 128 F HN 0.189 nan 8.300 nan 0.000 0.562 129 P HA 0.172 nan 4.420 nan 0.000 0.288 129 P C 0.053 177.555 177.300 0.338 0.000 1.267 129 P CA -0.346 62.942 63.100 0.313 0.000 0.815 129 P CB 1.314 33.148 31.700 0.223 0.000 0.989 130 T N -0.047 114.737 114.554 0.383 0.000 2.942 130 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 130 T C 1.692 176.523 174.700 0.219 0.000 1.062 130 T CA 1.532 63.870 62.100 0.396 0.000 1.139 130 T CB -0.798 68.335 68.868 0.442 0.000 0.883 130 T HN 0.414 nan 8.240 nan 0.000 0.468 131 T N 2.817 117.471 114.554 0.168 0.000 2.685 131 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 131 T C -0.431 174.317 174.700 0.080 0.000 1.034 131 T CA 1.681 63.839 62.100 0.096 0.000 1.149 131 T CB -1.097 67.811 68.868 0.067 0.000 0.860 131 T HN 0.439 nan 8.240 nan 0.000 0.449 132 P HA -0.086 nan 4.420 nan 0.000 0.215 132 P C 1.537 178.863 177.300 0.042 0.000 1.157 132 P CA 1.409 64.543 63.100 0.057 0.000 0.868 132 P CB -0.362 31.361 31.700 0.038 0.000 0.788 133 T N 1.165 115.725 114.554 0.010 0.000 2.665 133 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 133 T C 1.998 176.716 174.700 0.030 0.000 1.035 133 T CA 1.379 63.439 62.100 -0.068 0.000 1.151 133 T CB -0.876 67.797 68.868 -0.326 0.000 0.862 133 T HN 0.055 nan 8.240 nan 0.000 0.438 134 L N 0.637 121.871 121.223 0.018 0.000 1.970 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 134 L C 2.729 179.697 176.870 0.164 0.000 1.071 134 L CA 1.698 56.567 54.840 0.049 0.000 0.751 134 L CB -0.806 41.242 42.059 -0.019 0.000 0.889 134 L HN 0.321 nan 8.230 nan 0.000 0.432 135 E N 0.231 120.533 120.200 0.170 0.000 2.108 135 E HA -0.315 4.035 4.350 -0.000 0.000 0.203 135 E C 2.121 178.891 176.600 0.283 0.000 1.022 135 E CA 1.780 58.367 56.400 0.313 0.000 0.823 135 E CB -0.349 29.509 29.700 0.262 0.000 0.744 135 E HN 0.283 nan 8.360 nan 0.000 0.456 136 L N 0.013 121.328 121.223 0.153 0.000 1.990 136 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 136 L C 2.094 178.982 176.870 0.031 0.000 1.072 136 L CA 1.767 56.642 54.840 0.057 0.000 0.755 136 L CB -0.372 41.702 42.059 0.025 0.000 0.889 136 L HN 0.036 nan 8.230 nan 0.000 0.432 137 F N -0.500 119.439 119.950 -0.017 0.000 2.325 137 F HA -0.010 4.517 4.527 0.000 0.000 0.299 137 F C 2.403 178.230 175.800 0.045 0.000 1.090 137 F CA 0.987 58.971 58.000 -0.027 0.000 1.392 137 F CB -0.731 38.216 39.000 -0.088 0.000 1.053 137 F HN 0.194 nan 8.300 nan 0.000 0.521 138 A N -0.240 122.770 122.820 0.316 0.000 1.969 138 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 138 A C 2.381 180.249 177.584 0.473 0.000 1.169 138 A CA 1.562 53.839 52.037 0.400 0.000 0.635 138 A CB -1.109 18.135 19.000 0.406 0.000 0.810 138 A HN 0.293 nan 8.150 nan 0.000 0.445 139 A N -0.608 122.421 122.820 0.349 0.000 1.854 139 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 139 A C 1.981 179.595 177.584 0.050 0.000 1.192 139 A CA 1.518 53.644 52.037 0.149 0.000 0.611 139 A CB -0.487 18.471 19.000 -0.069 0.000 0.832 139 A HN 0.387 nan 8.150 nan 0.000 0.442 140 E N 0.031 120.203 120.200 -0.045 0.000 2.171 140 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 140 E C 2.007 178.551 176.600 -0.094 0.000 0.997 140 E CA 1.113 57.445 56.400 -0.114 0.000 0.810 140 E CB -0.326 29.231 29.700 -0.238 0.000 0.738 140 E HN 0.675 nan 8.360 nan 0.000 0.467 141 L N -0.107 121.051 121.223 -0.108 0.000 2.027 141 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 141 L C 2.620 179.428 176.870 -0.104 0.000 1.074 141 L CA 1.126 55.809 54.840 -0.262 0.000 0.745 141 L CB -0.560 41.004 42.059 -0.825 0.000 0.898 141 L HN 0.036 nan 8.230 nan 0.000 0.433 142 A N -0.176 122.717 122.820 0.121 0.000 1.908 142 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 142 A C 2.277 179.912 177.584 0.086 0.000 1.181 142 A CA 2.020 54.223 52.037 0.277 0.000 0.627 142 A CB -0.624 18.639 19.000 0.438 0.000 0.818 142 A HN 0.480 nan 8.150 nan 0.000 0.445 143 E N -0.396 119.822 120.200 0.030 0.000 2.085 143 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 143 E C 1.936 178.502 176.600 -0.057 0.000 0.994 143 E CA 1.267 57.654 56.400 -0.021 0.000 0.801 143 E CB -0.186 29.486 29.700 -0.046 0.000 0.743 143 E HN 0.644 nan 8.360 nan 0.000 0.453 144 L N 0.479 121.656 121.223 -0.076 0.000 2.072 144 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 144 L C 2.602 179.390 176.870 -0.137 0.000 1.079 144 L CA 1.249 56.029 54.840 -0.101 0.000 0.752 144 L CB -0.287 41.711 42.059 -0.101 0.000 0.906 144 L HN 0.048 nan 8.230 nan 0.000 0.436 145 K N 0.229 120.527 120.400 -0.170 0.000 2.152 145 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 145 K C 1.992 178.434 176.600 -0.264 0.000 1.048 145 K CA 1.436 57.532 56.287 -0.318 0.000 0.933 145 K CB -0.131 32.056 32.500 -0.522 0.000 0.721 145 K HN 0.155 nan 8.250 nan 0.000 0.447 146 E N 0.250 120.361 120.200 -0.149 0.000 2.072 146 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 146 E C 1.927 178.473 176.600 -0.090 0.000 0.985 146 E CA 1.359 57.705 56.400 -0.090 0.000 0.801 146 E CB -0.017 29.664 29.700 -0.032 0.000 0.750 146 E HN 0.460 nan 8.360 nan 0.000 0.452 147 I N 0.598 121.110 120.570 -0.096 0.000 2.500 147 I HA -0.166 4.004 4.170 -0.000 0.000 0.252 147 I C 2.288 178.335 176.117 -0.116 0.000 1.142 147 I CA 0.437 61.681 61.300 -0.093 0.000 1.451 147 I CB -0.102 37.846 38.000 -0.087 0.000 1.093 147 I HN 0.047 nan 8.210 nan 0.000 0.430 148 I N 0.759 121.246 120.570 -0.140 0.000 2.394 148 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 148 I C 2.739 178.768 176.117 -0.147 0.000 1.136 148 I CA 1.520 62.724 61.300 -0.159 0.000 1.425 148 I CB -0.320 37.577 38.000 -0.172 0.000 1.079 148 I HN 0.316 nan 8.210 nan 0.000 0.425 149 S N 0.351 115.970 115.700 -0.135 0.000 2.395 149 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 149 S C 2.006 176.561 174.600 -0.075 0.000 1.027 149 S CA 0.641 58.781 58.200 -0.100 0.000 0.965 149 S CB -0.656 62.490 63.200 -0.089 0.000 0.812 149 S HN 0.204 nan 8.310 nan 0.000 0.482 150 V N 3.328 123.197 119.914 -0.075 0.000 2.295 150 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 150 V C 2.897 178.949 176.094 -0.069 0.000 1.049 150 V CA 2.185 64.449 62.300 -0.060 0.000 1.024 150 V CB -1.029 30.760 31.823 -0.057 0.000 0.648 150 V HN 0.666 nan 8.190 nan 0.000 0.447 151 N N -0.572 118.067 118.700 -0.101 0.000 2.188 151 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 151 N C 1.962 177.401 175.510 -0.118 0.000 1.018 151 N CA 1.378 54.353 53.050 -0.125 0.000 0.858 151 N CB 0.050 38.420 38.487 -0.195 0.000 0.989 151 N HN 0.583 nan 8.380 nan 0.000 0.426 152 Q N 0.619 120.351 119.800 -0.113 0.000 1.967 152 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 152 Q C 1.821 177.817 176.000 -0.007 0.000 1.005 152 Q CA 1.645 57.415 55.803 -0.056 0.000 0.862 152 Q CB -0.185 28.524 28.738 -0.048 0.000 0.939 152 Q HN 0.438 nan 8.270 nan 0.000 0.417 153 N N -0.000 118.691 118.700 -0.014 0.000 2.149 153 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 153 N C 1.618 177.129 175.510 0.003 0.000 1.019 153 N CA 1.148 54.196 53.050 -0.002 0.000 0.857 153 N CB -0.223 38.259 38.487 -0.008 0.000 0.997 153 N HN 0.260 nan 8.380 nan 0.000 0.426 154 A N 1.250 124.065 122.820 -0.008 0.000 2.139 154 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 154 A C 1.977 179.575 177.584 0.022 0.000 1.159 154 A CA 1.201 53.237 52.037 -0.002 0.000 0.662 154 A CB -0.163 18.826 19.000 -0.017 0.000 0.796 154 A HN 0.278 nan 8.150 nan 0.000 0.463 155 Q N -0.228 119.599 119.800 0.045 0.000 2.331 155 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 155 Q C 1.374 177.397 176.000 0.039 0.000 0.944 155 Q CA 1.039 56.884 55.803 0.070 0.000 0.892 155 Q CB -0.337 28.476 28.738 0.125 0.000 0.983 155 Q HN 0.721 nan 8.270 nan 0.000 0.482 156 K N 1.307 121.722 120.400 0.025 0.000 2.519 156 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 156 K C 0.340 176.943 176.600 0.004 0.000 1.041 156 K CA 1.149 57.443 56.287 0.012 0.000 0.954 156 K CB 0.082 32.586 32.500 0.006 0.000 0.774 156 K HN 0.230 nan 8.250 nan 0.000 0.480 157 T N -0.747 113.812 114.554 0.007 0.000 3.446 157 T HA 0.235 4.585 4.350 -0.000 0.000 0.289 157 T C -2.913 171.792 174.700 0.009 0.000 1.203 157 T CA -1.572 60.529 62.100 0.001 0.000 1.645 157 T CB 1.115 69.980 68.868 -0.005 0.000 0.841 157 T HN -0.168 nan 8.240 nan 0.000 0.617 158 P HA 0.658 nan 4.420 nan 0.000 0.298 158 P C -0.421 176.893 177.300 0.022 0.000 1.314 158 P CA -0.563 62.550 63.100 0.022 0.000 0.854 158 P CB 1.810 33.524 31.700 0.022 0.000 1.019 159 V N 1.933 121.871 119.914 0.040 0.000 3.301 159 V HA -0.178 3.942 4.120 -0.000 0.000 0.474 159 V C -0.527 175.605 176.094 0.064 0.000 0.682 159 V CA 0.147 62.479 62.300 0.054 0.000 2.015 159 V CB -0.967 30.872 31.823 0.028 0.000 2.470 159 V HN 0.700 nan 8.190 nan 0.000 0.499 160 L N 6.716 128.018 121.223 0.132 0.000 2.386 160 L HA 0.771 5.111 4.340 -0.000 0.000 0.271 160 L C -0.585 176.443 176.870 0.264 0.000 0.993 160 L CA -0.589 54.343 54.840 0.153 0.000 0.819 160 L CB 1.953 44.084 42.059 0.121 0.000 1.294 160 L HN 0.734 nan 8.230 nan 0.000 0.414 161 I N 5.108 125.783 120.570 0.175 0.000 2.418 161 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 161 I C 0.097 176.317 176.117 0.172 0.000 1.008 161 I CA -0.611 60.782 61.300 0.155 0.000 1.104 161 I CB 1.987 40.023 38.000 0.060 0.000 1.264 161 I HN 0.518 nan 8.210 nan 0.000 0.438 162 R N 6.100 126.760 120.500 0.266 0.000 2.408 162 R HA 0.525 4.865 4.340 -0.000 0.000 0.308 162 R C -0.512 175.836 176.300 0.080 0.000 1.210 162 R CA -0.368 55.859 56.100 0.212 0.000 1.115 162 R CB 0.675 31.192 30.300 0.361 0.000 1.127 162 R HN 0.762 nan 8.270 nan 0.000 0.523 163 A N 3.946 126.780 122.820 0.023 0.000 2.395 163 A HA 0.062 4.382 4.320 -0.000 0.000 0.286 163 A C 0.268 177.861 177.584 0.014 0.000 1.193 163 A CA -0.383 51.632 52.037 -0.036 0.000 0.852 163 A CB 0.085 19.037 19.000 -0.081 0.000 1.118 163 A HN 0.820 nan 8.150 nan 0.000 0.524 164 N N 1.784 120.500 118.700 0.028 0.000 2.401 164 N HA 0.091 4.831 4.740 -0.000 0.000 0.264 164 N C -1.003 174.550 175.510 0.071 0.000 1.238 164 N CA -0.073 53.007 53.050 0.050 0.000 0.889 164 N CB 0.506 39.025 38.487 0.053 0.000 1.196 164 N HN 0.525 nan 8.380 nan 0.000 0.511 165 D N -0.251 120.205 120.400 0.094 0.000 2.846 165 D HA 0.172 4.812 4.640 -0.000 0.000 0.279 165 D C 0.090 176.496 176.300 0.175 0.000 1.222 165 D CA -0.143 53.946 54.000 0.147 0.000 0.769 165 D CB 0.376 41.306 40.800 0.216 0.000 1.299 165 D HN 0.094 nan 8.370 nan 0.000 0.537 166 N N 1.083 119.852 118.700 0.116 0.000 2.084 166 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 166 N C 1.666 177.234 175.510 0.097 0.000 1.030 166 N CA 0.681 53.792 53.050 0.102 0.000 0.849 166 N CB -0.147 38.379 38.487 0.065 0.000 1.012 166 N HN 0.435 nan 8.380 nan 0.000 0.423 167 N N 0.087 118.841 118.700 0.089 0.000 1.538 167 N HA -0.385 4.355 4.740 -0.000 0.000 0.130 167 N C 1.194 176.737 175.510 0.054 0.000 0.207 167 N CA 2.677 55.778 53.050 0.085 0.000 1.281 167 N CB -0.727 37.835 38.487 0.126 0.000 1.195 167 N HN 0.406 nan 8.380 nan 0.000 0.680 168 Q N 0.738 120.555 119.800 0.028 0.000 2.644 168 Q HA 0.306 4.646 4.340 -0.000 0.000 0.220 168 Q C 0.670 176.543 176.000 -0.212 0.000 0.866 168 Q CA 0.016 55.727 55.803 -0.154 0.000 0.915 168 Q CB 0.123 28.605 28.738 -0.427 0.000 1.191 168 Q HN 0.566 nan 8.270 nan 0.000 0.641 169 L N 2.245 123.323 121.223 -0.241 0.000 2.399 169 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 169 L C -0.138 176.854 176.870 0.204 0.000 1.114 169 L CA -0.345 54.407 54.840 -0.147 0.000 0.804 169 L CB 1.594 43.354 42.059 -0.497 0.000 1.146 169 L HN 0.242 nan 8.230 nan 0.000 0.451 170 S N 2.559 118.408 115.700 0.248 0.000 2.605 170 S HA 0.359 4.829 4.470 -0.000 0.000 0.308 170 S C 0.709 175.489 174.600 0.301 0.000 1.113 170 S CA -0.852 57.503 58.200 0.258 0.000 1.049 170 S CB 1.466 64.737 63.200 0.117 0.000 1.001 170 S HN 0.649 nan 8.310 nan 0.000 0.480 171 L N 2.889 124.188 121.223 0.128 0.000 1.934 171 L HA -0.208 4.132 4.340 -0.000 0.000 0.227 171 L C 2.769 179.730 176.870 0.152 0.000 1.084 171 L CA 1.995 56.836 54.840 0.002 0.000 0.790 171 L CB -0.623 41.378 42.059 -0.097 0.000 0.896 171 L HN 0.859 nan 8.230 nan 0.000 0.437 172 K N -0.982 119.533 120.400 0.192 0.000 2.159 172 K HA -0.348 3.972 4.320 -0.000 0.000 0.217 172 K C 2.202 178.884 176.600 0.136 0.000 1.048 172 K CA 2.244 58.640 56.287 0.182 0.000 0.941 172 K CB -0.170 32.380 32.500 0.084 0.000 0.738 172 K HN 0.307 nan 8.250 nan 0.000 0.469 173 Q N 0.037 119.895 119.800 0.097 0.000 2.046 173 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 173 Q C 2.105 178.141 176.000 0.061 0.000 0.975 173 Q CA 1.229 57.070 55.803 0.062 0.000 0.836 173 Q CB -0.092 28.673 28.738 0.046 0.000 0.896 173 Q HN 0.199 nan 8.270 nan 0.000 0.428 174 V N 0.256 120.211 119.914 0.069 0.000 2.688 174 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 174 V C 1.545 177.618 176.094 -0.035 0.000 1.084 174 V CA 1.355 63.668 62.300 0.022 0.000 1.103 174 V CB -0.702 31.167 31.823 0.076 0.000 0.688 174 V HN 0.357 nan 8.190 nan 0.000 0.480 175 Y N 0.007 120.347 120.300 0.066 0.000 2.529 175 Y HA 0.080 4.630 4.550 -0.000 0.000 0.290 175 Y C 1.696 177.546 175.900 -0.085 0.000 1.177 175 Y CA 0.191 58.317 58.100 0.043 0.000 1.305 175 Y CB 0.192 38.639 38.460 -0.023 0.000 1.047 175 Y HN 0.350 nan 8.280 nan 0.000 0.522 176 N N -0.035 118.703 118.700 0.063 0.000 2.279 176 N HA -0.032 4.708 4.740 -0.000 0.000 0.226 176 N C 1.400 176.957 175.510 0.080 0.000 1.126 176 N CA 0.122 53.172 53.050 0.001 0.000 0.846 176 N CB 0.245 38.725 38.487 -0.012 0.000 1.050 176 N HN 0.540 nan 8.380 nan 0.000 0.502 177 Q N 0.116 119.992 119.800 0.127 0.000 2.061 177 Q HA -0.042 4.298 4.340 -0.000 0.000 0.195 177 Q C 0.161 176.285 176.000 0.206 0.000 0.967 177 Q CA 0.492 56.364 55.803 0.114 0.000 0.829 177 Q CB -0.160 28.625 28.738 0.077 0.000 0.900 177 Q HN 0.322 nan 8.270 nan 0.000 0.450 178 Y N 1.849 122.186 120.300 0.062 0.000 3.445 178 Y HA -0.368 4.182 4.550 -0.000 0.000 0.215 178 Y C 1.290 177.217 175.900 0.044 0.000 1.112 178 Y CA 0.518 58.661 58.100 0.072 0.000 1.337 178 Y CB -0.700 37.807 38.460 0.079 0.000 1.328 178 Y HN 0.548 nan 8.280 nan 0.000 0.618 179 E N -0.234 120.039 120.200 0.122 0.000 2.136 179 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 179 E C 2.089 178.696 176.600 0.012 0.000 1.019 179 E CA 1.101 57.535 56.400 0.058 0.000 0.819 179 E CB -0.643 29.078 29.700 0.036 0.000 0.739 179 E HN 0.578 nan 8.360 nan 0.000 0.458 180 G N 0.759 109.540 108.800 -0.031 0.000 2.175 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 180 G C 0.587 175.460 174.900 -0.045 0.000 0.982 180 G CA 0.314 45.367 45.100 -0.078 0.000 0.641 180 G HN 0.232 nan 8.290 nan 0.000 0.527 181 N N 1.022 119.709 118.700 -0.021 0.000 2.141 181 N HA 0.367 5.107 4.740 -0.000 0.000 0.187 181 N C 1.707 177.207 175.510 -0.016 0.000 1.066 181 N CA 1.087 54.129 53.050 -0.015 0.000 0.931 181 N CB -0.656 37.828 38.487 -0.005 0.000 1.086 181 N HN 0.831 nan 8.380 nan 0.000 0.471 182 A N 1.600 124.414 122.820 -0.009 0.000 2.301 182 A HA 0.432 4.752 4.320 -0.000 0.000 0.287 182 A C -1.939 175.642 177.584 -0.004 0.000 1.274 182 A CA -0.775 51.258 52.037 -0.007 0.000 0.865 182 A CB -1.001 17.997 19.000 -0.003 0.000 1.324 182 A HN 0.307 nan 8.150 nan 0.000 0.508 183 P HA 0.207 nan 4.420 nan 0.000 0.271 183 P C -0.545 176.764 177.300 0.015 0.000 1.238 183 P CA -0.160 62.946 63.100 0.010 0.000 0.794 183 P CB 0.127 31.835 31.700 0.012 0.000 0.959 184 V N 1.688 121.618 119.914 0.027 0.000 2.637 184 V HA 0.101 4.221 4.120 -0.000 0.000 0.296 184 V C 0.815 176.913 176.094 0.005 0.000 1.046 184 V CA 0.263 62.567 62.300 0.007 0.000 1.066 184 V CB -0.246 31.571 31.823 -0.011 0.000 0.968 184 V HN 0.298 nan 8.190 nan 0.000 0.483 185 I N 4.931 125.504 120.570 0.004 0.000 2.436 185 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 185 I C -0.985 175.174 176.117 0.070 0.000 1.010 185 I CA -0.326 60.993 61.300 0.032 0.000 1.098 185 I CB 1.796 39.803 38.000 0.010 0.000 1.266 185 I HN 0.511 nan 8.210 nan 0.000 0.434 186 F N 6.712 126.624 119.950 -0.063 0.000 2.347 186 F HA 0.751 5.278 4.527 -0.000 0.000 0.366 186 F C -0.216 175.578 175.800 -0.010 0.000 1.107 186 F CA -0.533 57.435 58.000 -0.053 0.000 1.058 186 F CB 0.969 39.934 39.000 -0.057 0.000 1.236 186 F HN 0.454 nan 8.300 nan 0.000 0.456 187 A N 4.247 126.880 122.820 -0.312 0.000 2.393 187 A HA 0.662 4.982 4.320 -0.000 0.000 0.306 187 A C -0.949 176.520 177.584 -0.191 0.000 1.050 187 A CA -0.339 51.582 52.037 -0.193 0.000 0.724 187 A CB 0.854 19.801 19.000 -0.088 0.000 1.248 187 A HN 0.904 nan 8.150 nan 0.000 0.424 188 H N 1.335 120.259 119.070 -0.243 0.000 3.621 188 H HA 0.042 4.598 4.556 0.000 0.000 0.274 188 H C 0.792 176.056 175.328 -0.107 0.000 1.094 188 H CA 1.148 57.078 56.048 -0.196 0.000 1.148 188 H CB -0.429 29.166 29.762 -0.277 0.000 2.548 188 H HN 1.024 nan 8.280 nan 0.000 0.855 189 E N -1.028 119.024 120.200 -0.247 0.000 3.616 189 E HA -0.357 3.993 4.350 -0.000 0.000 0.275 189 E C 0.631 177.087 176.600 -0.242 0.000 0.689 189 E CA 1.709 57.969 56.400 -0.233 0.000 0.942 189 E CB -1.810 27.750 29.700 -0.233 0.000 1.505 189 E HN 0.397 nan 8.360 nan 0.000 0.443 190 A N 1.133 123.747 122.820 -0.344 0.000 2.327 190 A HA 0.469 4.789 4.320 -0.000 0.000 0.228 190 A C 0.735 178.318 177.584 -0.001 0.000 1.275 190 A CA -0.041 51.910 52.037 -0.144 0.000 0.875 190 A CB 0.052 19.016 19.000 -0.059 0.000 0.925 190 A HN 0.242 nan 8.150 nan 0.000 0.493 191 L N 0.640 121.860 121.223 -0.005 0.000 2.322 191 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 191 L C -0.703 176.188 176.870 0.034 0.000 1.012 191 L CA -0.987 53.892 54.840 0.065 0.000 0.815 191 L CB 1.696 43.824 42.059 0.116 0.000 1.295 191 L HN 0.392 nan 8.230 nan 0.000 0.438 192 D N -1.076 119.353 120.400 0.049 0.000 2.583 192 D HA 0.138 4.778 4.640 -0.000 0.000 0.248 192 D C 0.496 176.816 176.300 0.033 0.000 1.209 192 D CA -0.222 53.796 54.000 0.029 0.000 0.848 192 D CB 1.504 42.316 40.800 0.020 0.000 1.431 192 D HN 0.492 nan 8.370 nan 0.000 0.436 193 S N 0.164 115.876 115.700 0.021 0.000 2.408 193 S HA -0.324 4.146 4.470 -0.000 0.000 0.241 193 S C 1.006 175.614 174.600 0.013 0.000 1.080 193 S CA 1.806 60.015 58.200 0.014 0.000 1.109 193 S CB -0.524 62.680 63.200 0.006 0.000 0.966 193 S HN 0.659 nan 8.310 nan 0.000 0.449 194 D N 0.761 121.171 120.400 0.017 0.000 2.344 194 D HA 0.184 4.824 4.640 -0.000 0.000 0.242 194 D C 1.461 177.778 176.300 0.029 0.000 1.159 194 D CA 0.516 54.527 54.000 0.018 0.000 0.859 194 D CB 0.052 40.865 40.800 0.021 0.000 0.925 194 D HN 0.541 nan 8.370 nan 0.000 0.510 195 S N -0.753 114.970 115.700 0.038 0.000 2.439 195 S HA 0.126 4.596 4.470 -0.000 0.000 0.224 195 S C 0.829 175.448 174.600 0.032 0.000 1.029 195 S CA 0.043 58.279 58.200 0.059 0.000 0.946 195 S CB 0.546 63.808 63.200 0.105 0.000 0.797 195 S HN 0.189 nan 8.310 nan 0.000 0.504 196 I N 1.120 121.690 120.570 0.001 0.000 2.569 196 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 196 I C -1.036 175.029 176.117 -0.086 0.000 1.088 196 I CA -0.476 60.792 61.300 -0.053 0.000 1.047 196 I CB 2.324 40.275 38.000 -0.081 0.000 1.237 196 I HN 0.198 nan 8.210 nan 0.000 0.421 197 E N 5.772 125.890 120.200 -0.136 0.000 2.260 197 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 197 E C -1.825 174.454 176.600 -0.534 0.000 0.887 197 E CA -0.561 55.642 56.400 -0.327 0.000 0.777 197 E CB 2.248 31.744 29.700 -0.339 0.000 1.205 197 E HN 0.304 nan 8.360 nan 0.000 0.414 198 V N 5.605 125.214 119.914 -0.509 0.000 2.394 198 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 198 V C -0.595 175.191 176.094 -0.512 0.000 1.031 198 V CA -0.319 61.754 62.300 -0.378 0.000 0.881 198 V CB 0.336 32.069 31.823 -0.149 0.000 0.982 198 V HN 0.500 nan 8.190 nan 0.000 0.451 199 F N 2.726 122.674 119.950 -0.003 0.000 2.523 199 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 199 F C 0.353 176.151 175.800 -0.003 0.000 1.061 199 F CA -1.129 56.870 58.000 -0.003 0.000 0.967 199 F CB 1.471 40.468 39.000 -0.005 0.000 1.218 199 F HN 0.207 nan 8.300 nan 0.000 0.480 200 K N 0.473 120.993 120.400 0.200 0.000 2.265 200 K HA 0.425 4.745 4.320 -0.000 0.000 0.267 200 K C -0.418 176.239 176.600 0.096 0.000 0.994 200 K CA -0.323 56.031 56.287 0.111 0.000 0.860 200 K CB 1.394 33.935 32.500 0.069 0.000 1.099 200 K HN 0.658 nan 8.250 nan 0.000 0.448 201 T N 1.221 115.816 114.554 0.068 0.000 3.296 201 T HA 0.002 4.352 4.350 -0.000 0.000 0.285 201 T C -0.484 174.232 174.700 0.027 0.000 1.014 201 T CA -0.577 61.545 62.100 0.037 0.000 0.920 201 T CB -0.266 68.616 68.868 0.023 0.000 1.143 201 T HN 0.624 nan 8.240 nan 0.000 0.522 202 D N 1.762 122.182 120.400 0.033 0.000 2.414 202 D HA 0.355 4.995 4.640 -0.000 0.000 0.242 202 D C -0.199 176.118 176.300 0.028 0.000 1.129 202 D CA -0.466 53.553 54.000 0.032 0.000 0.885 202 D CB 0.945 41.766 40.800 0.035 0.000 1.198 202 D HN 0.192 nan 8.370 nan 0.000 0.437 203 A N 3.136 125.975 122.820 0.031 0.000 2.287 203 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 203 A C -2.263 175.344 177.584 0.039 0.000 1.220 203 A CA -1.441 50.609 52.037 0.021 0.000 0.835 203 A CB 0.515 19.518 19.000 0.005 0.000 1.180 203 A HN 0.558 nan 8.150 nan 0.000 0.500 204 P HA -0.138 nan 4.420 nan 0.000 0.261 204 P C -0.948 176.389 177.300 0.061 0.000 1.173 204 P CA 0.634 63.765 63.100 0.051 0.000 0.760 204 P CB 0.118 31.833 31.700 0.025 0.000 0.783 205 Y N 4.227 124.520 120.300 -0.012 0.000 2.539 205 Y HA 0.246 4.796 4.550 -0.000 0.000 0.352 205 Y C 1.063 176.953 175.900 -0.017 0.000 1.004 205 Y CA 0.014 58.105 58.100 -0.015 0.000 1.278 205 Y CB 0.372 38.824 38.460 -0.014 0.000 1.136 205 Y HN 0.209 nan 8.280 nan 0.000 0.528 206 V N 3.367 123.094 119.914 -0.311 0.000 3.078 206 V HA 0.150 4.270 4.120 -0.000 0.000 0.344 206 V C 0.775 176.688 176.094 -0.301 0.000 1.409 206 V CA 0.057 62.242 62.300 -0.192 0.000 1.146 206 V CB -0.554 31.205 31.823 -0.106 0.000 1.126 206 V HN 0.606 nan 8.190 nan 0.000 0.513 207 V N 0.614 120.136 119.914 -0.654 0.000 2.220 207 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 207 V C 1.148 177.129 176.094 -0.187 0.000 1.049 207 V CA 2.140 64.152 62.300 -0.480 0.000 1.003 207 V CB -0.411 30.995 31.823 -0.695 0.000 0.634 207 V HN 0.642 nan 8.190 nan 0.000 0.444 208 D N 0.306 120.687 120.400 -0.031 0.000 2.453 208 D HA 0.293 4.933 4.640 -0.000 0.000 0.223 208 D C 0.813 177.136 176.300 0.039 0.000 1.183 208 D CA 0.322 54.357 54.000 0.058 0.000 0.933 208 D CB 0.975 41.871 40.800 0.160 0.000 1.038 208 D HN 0.431 nan 8.370 nan 0.000 0.513 209 K N 1.045 121.439 120.400 -0.009 0.000 1.386 209 K HA -0.044 4.276 4.320 -0.000 0.000 0.084 209 K C 1.085 177.667 176.600 -0.030 0.000 2.391 209 K CA -0.102 56.180 56.287 -0.009 0.000 1.047 209 K CB -0.533 31.964 32.500 -0.006 0.000 2.660 209 K HN 0.106 nan 8.250 nan 0.000 0.355 210 L N 1.491 122.678 121.223 -0.059 0.000 2.131 210 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 210 L C 1.933 178.768 176.870 -0.058 0.000 1.087 210 L CA 1.469 56.269 54.840 -0.068 0.000 0.767 210 L CB -0.430 41.569 42.059 -0.101 0.000 0.917 210 L HN 0.271 nan 8.230 nan 0.000 0.441 211 N N 0.537 119.202 118.700 -0.058 0.000 2.137 211 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 211 N C 1.786 177.281 175.510 -0.025 0.000 1.017 211 N CA 1.500 54.520 53.050 -0.049 0.000 0.859 211 N CB -0.002 38.462 38.487 -0.039 0.000 1.002 211 N HN 0.316 nan 8.380 nan 0.000 0.428 212 A N -0.131 122.681 122.820 -0.013 0.000 1.902 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 212 A C 2.158 179.749 177.584 0.013 0.000 1.181 212 A CA 1.161 53.201 52.037 0.005 0.000 0.623 212 A CB -0.559 18.445 19.000 0.007 0.000 0.818 212 A HN 0.344 nan 8.150 nan 0.000 0.443 213 Q N -0.432 119.367 119.800 -0.002 0.000 2.123 213 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 213 Q C 2.097 178.105 176.000 0.013 0.000 0.966 213 Q CA 1.526 57.330 55.803 0.002 0.000 0.845 213 Q CB -0.235 28.490 28.738 -0.021 0.000 0.907 213 Q HN 0.747 nan 8.270 nan 0.000 0.439 214 K N 0.454 120.849 120.400 -0.008 0.000 2.032 214 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 214 K C 1.634 178.276 176.600 0.070 0.000 1.048 214 K CA 1.327 57.611 56.287 -0.005 0.000 0.927 214 K CB 0.107 32.575 32.500 -0.053 0.000 0.712 214 K HN 0.129 nan 8.250 nan 0.000 0.441 215 N N 0.656 119.391 118.700 0.059 0.000 2.223 215 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 215 N C 1.540 177.172 175.510 0.204 0.000 1.016 215 N CA 1.242 54.363 53.050 0.118 0.000 0.863 215 N CB -0.355 38.171 38.487 0.065 0.000 0.983 215 N HN 0.263 nan 8.380 nan 0.000 0.429 216 A N 0.939 123.839 122.820 0.133 0.000 1.828 216 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 216 A C 2.462 180.151 177.584 0.175 0.000 1.203 216 A CA 1.685 53.798 52.037 0.127 0.000 0.614 216 A CB -1.060 17.984 19.000 0.073 0.000 0.844 216 A HN 0.053 nan 8.150 nan 0.000 0.445 217 V N -0.549 119.455 119.914 0.151 0.000 2.313 217 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 217 V C 2.320 178.635 176.094 0.368 0.000 1.070 217 V CA 2.279 64.691 62.300 0.187 0.000 1.057 217 V CB -1.171 30.687 31.823 0.059 0.000 0.653 217 V HN 0.838 nan 8.190 nan 0.000 0.450 218 W N 1.421 122.792 121.300 0.119 0.000 2.379 218 W HA -0.156 4.504 4.660 -0.000 0.000 0.307 218 W C 2.309 178.873 176.519 0.074 0.000 1.200 218 W CA 1.850 59.258 57.345 0.105 0.000 1.297 218 W CB -0.529 28.972 29.460 0.068 0.000 1.140 218 W HN 0.351 nan 8.180 nan 0.000 0.507 219 N N 0.928 119.772 118.700 0.240 0.000 2.223 219 N HA -0.211 4.529 4.740 -0.000 0.000 0.185 219 N C 1.629 177.129 175.510 -0.016 0.000 1.016 219 N CA 1.673 54.770 53.050 0.079 0.000 0.863 219 N CB -0.747 37.839 38.487 0.165 0.000 0.983 219 N HN 0.467 nan 8.380 nan 0.000 0.429 220 E N 0.165 120.412 120.200 0.078 0.000 2.150 220 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 220 E C 1.788 178.316 176.600 -0.119 0.000 0.985 220 E CA 0.635 57.092 56.400 0.095 0.000 0.814 220 E CB 0.091 29.967 29.700 0.293 0.000 0.752 220 E HN 0.135 nan 8.360 nan 0.000 0.466 221 M N 0.074 119.484 119.600 -0.317 0.000 2.081 221 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 221 M C 1.920 177.889 176.300 -0.550 0.000 1.075 221 M CA 1.417 56.227 55.300 -0.816 0.000 1.133 221 M CB -0.161 31.971 32.600 -0.779 0.000 1.330 221 M HN 0.063 nan 8.290 nan 0.000 0.414 222 M N -0.050 119.190 119.600 -0.600 0.000 2.195 222 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 222 M C 2.000 178.159 176.300 -0.235 0.000 1.066 222 M CA 1.881 56.902 55.300 -0.465 0.000 1.089 222 M CB -2.147 30.192 32.600 -0.434 0.000 1.377 222 M HN 0.357 nan 8.290 nan 0.000 0.411 223 T N 0.022 114.481 114.554 -0.159 0.000 2.737 223 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 223 T C 1.552 176.242 174.700 -0.017 0.000 1.038 223 T CA 0.976 63.033 62.100 -0.071 0.000 1.144 223 T CB -0.590 68.261 68.868 -0.028 0.000 0.866 223 T HN 0.295 nan 8.240 nan 0.000 0.434 224 F N 2.516 122.369 119.950 -0.161 0.000 2.257 224 F HA -0.174 4.353 4.527 0.000 0.000 0.302 224 F C 1.249 177.111 175.800 0.102 0.000 1.056 224 F CA 1.129 59.081 58.000 -0.079 0.000 1.353 224 F CB -0.226 38.650 39.000 -0.207 0.000 1.064 224 F HN 0.137 nan 8.300 nan 0.000 0.520 225 K N 0.056 120.493 120.400 0.062 0.000 2.706 225 K HA 0.304 4.624 4.320 -0.000 0.000 0.203 225 K C -0.647 175.973 176.600 0.033 0.000 1.102 225 K CA -0.218 56.145 56.287 0.126 0.000 1.058 225 K CB 0.620 33.133 32.500 0.022 0.000 0.779 225 K HN 0.148 nan 8.250 nan 0.000 0.483 226 L N 1.250 122.459 121.223 -0.023 0.000 2.827 226 L HA -0.305 4.035 4.340 -0.000 0.000 0.637 226 L C -0.692 176.071 176.870 -0.178 0.000 1.007 226 L CA 0.281 55.058 54.840 -0.105 0.000 1.336 226 L CB -0.044 41.943 42.059 -0.120 0.000 1.826 226 L HN 0.329 nan 8.230 nan 0.000 0.871 227 Q N 1.988 121.683 119.800 -0.174 0.000 1.668 227 Q HA 0.370 4.710 4.340 -0.000 0.000 0.149 227 Q C 0.605 176.503 176.000 -0.169 0.000 0.412 227 Q CA 0.536 56.218 55.803 -0.202 0.000 0.676 227 Q CB -0.219 28.401 28.738 -0.196 0.000 0.893 227 Q HN 0.761 nan 8.270 nan 0.000 0.213 248 E N 0.701 120.891 120.200 -0.017 0.000 2.505 248 E HA 0.065 4.415 4.350 -0.000 0.000 0.212 248 E C 1.546 178.136 176.600 -0.018 0.000 0.825 248 E CA 0.071 56.460 56.400 -0.017 0.000 1.333 248 E CB -0.218 29.476 29.700 -0.010 0.000 1.319 248 E HN 0.176 nan 8.360 nan 0.000 0.658 249 Q N 1.232 121.023 119.800 -0.015 0.000 2.167 249 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 249 Q C 1.918 177.902 176.000 -0.026 0.000 0.970 249 Q CA 1.123 56.917 55.803 -0.015 0.000 0.855 249 Q CB -0.180 28.555 28.738 -0.005 0.000 0.911 249 Q HN 0.281 nan 8.270 nan 0.000 0.438 250 I N 2.464 123.015 120.570 -0.032 0.000 2.044 250 I HA -0.310 3.860 4.170 -0.000 0.000 0.234 250 I C 1.944 178.025 176.117 -0.060 0.000 1.031 250 I CA 1.800 63.069 61.300 -0.051 0.000 1.305 250 I CB -1.076 36.888 38.000 -0.061 0.000 1.026 250 I HN 0.280 nan 8.210 nan 0.000 0.392 251 D N 0.618 120.978 120.400 -0.066 0.000 2.178 251 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 251 D C 2.272 178.572 176.300 -0.000 0.000 0.980 251 D CA 1.664 55.623 54.000 -0.067 0.000 0.842 251 D CB 0.080 40.837 40.800 -0.072 0.000 0.948 251 D HN 0.435 nan 8.370 nan 0.000 0.472 252 S N -0.009 115.688 115.700 -0.006 0.000 2.387 252 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 252 S C 2.202 176.793 174.600 -0.013 0.000 1.026 252 S CA 0.710 58.910 58.200 0.001 0.000 0.972 252 S CB -0.107 63.086 63.200 -0.012 0.000 0.814 252 S HN 0.008 nan 8.310 nan 0.000 0.477 253 S N 2.188 117.867 115.700 -0.035 0.000 2.343 253 S HA 0.035 4.505 4.470 -0.000 0.000 0.219 253 S C 2.281 176.860 174.600 -0.034 0.000 1.033 253 S CA 1.207 59.350 58.200 -0.095 0.000 1.014 253 S CB -1.347 61.791 63.200 -0.104 0.000 0.915 253 S HN 0.727 nan 8.310 nan 0.000 0.435 254 G N 1.197 110.059 108.800 0.103 0.000 2.505 254 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 254 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 254 G C 1.438 176.612 174.900 0.457 0.000 1.145 254 G CA 1.756 47.077 45.100 0.369 0.000 0.761 254 G HN 0.494 nan 8.290 nan 0.000 0.571 255 T N 0.772 115.495 114.554 0.282 0.000 2.778 255 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 255 T C 2.518 177.255 174.700 0.062 0.000 1.050 255 T CA 1.238 63.461 62.100 0.204 0.000 1.137 255 T CB -0.264 68.668 68.868 0.107 0.000 0.860 255 T HN 0.120 nan 8.240 nan 0.000 0.468 256 V N 0.377 120.245 119.914 -0.077 0.000 2.546 256 V HA -0.163 3.957 4.120 -0.000 0.000 0.254 256 V C 1.830 177.739 176.094 -0.310 0.000 1.076 256 V CA 1.646 63.785 62.300 -0.267 0.000 1.087 256 V CB -0.837 30.698 31.823 -0.481 0.000 0.674 256 V HN 0.509 nan 8.190 nan 0.000 0.470 257 F N -1.332 118.636 119.950 0.031 0.000 2.315 257 F HA 0.130 4.657 4.527 -0.000 0.000 0.284 257 F C 1.965 177.556 175.800 -0.348 0.000 1.049 257 F CA 0.596 58.541 58.000 -0.092 0.000 1.323 257 F CB -0.459 38.604 39.000 0.104 0.000 1.113 257 F HN 0.033 nan 8.300 nan 0.000 0.544 258 L N 0.990 122.215 121.223 0.003 0.000 2.187 258 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 258 L C 2.082 178.839 176.870 -0.188 0.000 1.100 258 L CA 1.687 56.392 54.840 -0.225 0.000 0.765 258 L CB -0.677 41.337 42.059 -0.074 0.000 0.904 258 L HN 0.030 nan 8.230 nan 0.000 0.437 259 K N -0.559 119.789 120.400 -0.086 0.000 1.978 259 K HA -0.187 4.133 4.320 -0.000 0.000 0.221 259 K C 2.222 178.775 176.600 -0.078 0.000 1.036 259 K CA 1.797 58.039 56.287 -0.074 0.000 0.996 259 K CB -0.458 32.010 32.500 -0.053 0.000 0.755 259 K HN 0.480 nan 8.250 nan 0.000 0.445 260 S N 0.811 116.481 115.700 -0.050 0.000 2.434 260 S HA -0.279 4.191 4.470 -0.000 0.000 0.243 260 S C 2.041 176.648 174.600 0.012 0.000 1.045 260 S CA 1.703 59.907 58.200 0.007 0.000 1.019 260 S CB -0.477 62.764 63.200 0.068 0.000 0.811 260 S HN 0.352 nan 8.310 nan 0.000 0.485 261 R N 1.668 122.132 120.500 -0.060 0.000 2.070 261 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 261 R C 2.687 178.932 176.300 -0.092 0.000 1.147 261 R CA 1.847 57.904 56.100 -0.072 0.000 0.924 261 R CB -0.424 29.701 30.300 -0.291 0.000 0.827 261 R HN 0.872 nan 8.270 nan 0.000 0.431 262 E N 0.322 120.404 120.200 -0.196 0.000 2.331 262 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 262 E C 1.132 177.689 176.600 -0.072 0.000 1.008 262 E CA 1.354 57.652 56.400 -0.170 0.000 0.843 262 E CB -0.144 29.451 29.700 -0.176 0.000 0.761 262 E HN 0.451 nan 8.360 nan 0.000 0.507 263 E N 0.033 120.205 120.200 -0.047 0.000 2.403 263 E HA 0.113 4.463 4.350 -0.000 0.000 0.187 263 E C 0.711 177.317 176.600 0.011 0.000 1.073 263 E CA 0.446 56.833 56.400 -0.022 0.000 0.888 263 E CB 0.285 29.967 29.700 -0.030 0.000 1.035 263 E HN 0.402 nan 8.360 nan 0.000 0.471 264 A N -0.919 121.920 122.820 0.033 0.000 2.414 264 A HA 0.048 4.368 4.320 -0.000 0.000 0.165 264 A C 1.663 179.293 177.584 0.077 0.000 1.718 264 A CA 0.019 52.094 52.037 0.063 0.000 1.268 264 A CB -0.734 18.291 19.000 0.042 0.000 1.547 264 A HN 0.425 nan 8.150 nan 0.000 0.462 265 C N 0.756 120.114 119.300 0.097 0.000 2.413 265 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 265 C C 2.359 177.386 174.990 0.062 0.000 1.265 265 C CA 2.154 61.257 59.018 0.140 0.000 1.752 265 C CB -1.018 26.790 27.740 0.113 0.000 1.998 265 C HN 0.699 nan 8.230 nan 0.000 0.489 266 E N 0.343 120.565 120.200 0.036 0.000 2.038 266 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 266 E C 2.176 178.793 176.600 0.028 0.000 1.000 266 E CA 1.705 58.120 56.400 0.026 0.000 0.803 266 E CB -0.044 29.668 29.700 0.020 0.000 0.750 266 E HN 0.646 nan 8.360 nan 0.000 0.448 267 K N 0.465 120.894 120.400 0.048 0.000 1.990 267 K HA -0.245 4.075 4.320 -0.000 0.000 0.225 267 K C 2.199 178.794 176.600 -0.008 0.000 1.053 267 K CA 2.107 58.411 56.287 0.029 0.000 0.982 267 K CB -0.718 31.843 32.500 0.103 0.000 0.734 267 K HN 0.123 nan 8.250 nan 0.000 0.448 268 I N 1.376 121.951 120.570 0.007 0.000 2.093 268 I HA -0.436 3.734 4.170 -0.000 0.000 0.239 268 I C 2.121 178.222 176.117 -0.026 0.000 1.026 268 I CA 1.989 63.283 61.300 -0.010 0.000 1.295 268 I CB -0.907 37.075 38.000 -0.030 0.000 1.007 268 I HN 0.310 nan 8.210 nan 0.000 0.401 269 N N 0.386 119.078 118.700 -0.012 0.000 2.091 269 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 269 N C 0.879 176.385 175.510 -0.007 0.000 1.021 269 N CA 1.182 54.228 53.050 -0.006 0.000 0.862 269 N CB -0.224 38.269 38.487 0.009 0.000 1.018 269 N HN 0.453 nan 8.380 nan 0.000 0.429 270 E N 0.579 120.771 120.200 -0.013 0.000 2.506 270 E HA -0.006 4.344 4.350 -0.000 0.000 0.210 270 E C -0.402 176.144 176.600 -0.090 0.000 1.325 270 E CA 0.273 56.664 56.400 -0.015 0.000 1.273 270 E CB -0.094 29.606 29.700 -0.001 0.000 1.276 270 E HN 0.385 nan 8.360 nan 0.000 0.442 271 L N 0.343 121.477 121.223 -0.147 0.000 2.625 271 L HA 0.139 4.479 4.340 -0.000 0.000 0.295 271 L C -0.658 175.916 176.870 -0.494 0.000 1.368 271 L CA -0.321 54.236 54.840 -0.472 0.000 0.685 271 L CB -0.001 41.832 42.059 -0.376 0.000 1.012 271 L HN 0.427 nan 8.230 nan 0.000 0.523 272 Y N -2.285 118.030 120.300 0.026 0.000 4.929 272 Y HA -0.249 4.301 4.550 0.000 0.000 0.252 272 Y C 1.154 177.062 175.900 0.013 0.000 0.950 272 Y CA 0.103 58.217 58.100 0.023 0.000 1.935 272 Y CB -1.558 36.923 38.460 0.035 0.000 1.440 272 Y HN 0.519 nan 8.280 nan 0.000 0.567 273 G N 0.606 109.458 108.800 0.087 0.000 2.377 273 G HA2 0.528 4.488 3.960 -0.000 0.000 0.299 273 G HA3 0.528 4.488 3.960 -0.000 0.000 0.299 273 G C 0.384 175.300 174.900 0.027 0.000 1.150 273 G CA -0.278 44.837 45.100 0.024 0.000 0.847 273 G HN 0.090 nan 8.290 nan 0.000 0.501 274 L N 1.182 122.412 121.223 0.011 0.000 2.806 274 L HA 0.207 4.547 4.340 -0.000 0.000 0.242 274 L C 1.146 178.019 176.870 0.005 0.000 1.068 274 L CA 0.138 54.986 54.840 0.014 0.000 0.923 274 L CB -1.065 41.005 42.059 0.018 0.000 1.364 274 L HN 0.543 nan 8.230 nan 0.000 0.511 275 N N 2.254 120.952 118.700 -0.003 0.000 2.484 275 N HA 0.093 4.833 4.740 -0.000 0.000 0.295 275 N C 0.188 175.706 175.510 0.015 0.000 1.240 275 N CA -0.260 52.792 53.050 0.002 0.000 1.085 275 N CB 0.376 38.861 38.487 -0.003 0.000 1.465 275 N HN 0.083 nan 8.380 nan 0.000 0.496 276 V N 0.809 120.724 119.914 0.002 0.000 2.540 276 V HA 0.035 4.155 4.120 -0.000 0.000 0.297 276 V C 0.263 176.334 176.094 -0.038 0.000 1.024 276 V CA 0.039 62.330 62.300 -0.014 0.000 1.105 276 V CB 0.535 32.344 31.823 -0.024 0.000 0.938 276 V HN 0.427 nan 8.190 nan 0.000 0.482 277 K N 4.465 124.814 120.400 -0.084 0.000 2.800 277 K HA 0.388 4.708 4.320 -0.000 0.000 0.185 277 K C 0.570 176.863 176.600 -0.512 0.000 1.082 277 K CA -0.312 55.846 56.287 -0.215 0.000 0.978 277 K CB 1.319 33.808 32.500 -0.018 0.000 1.364 277 K HN 0.724 nan 8.250 nan 0.000 0.592 278 V N -1.449 118.264 119.914 -0.334 0.000 2.283 278 V HA 0.048 4.168 4.120 -0.000 0.000 0.222 278 V C 0.409 176.287 176.094 -0.360 0.000 1.035 278 V CA 0.046 62.132 62.300 -0.358 0.000 1.028 278 V CB -0.489 31.215 31.823 -0.198 0.000 0.659 278 V HN 0.514 nan 8.190 nan 0.000 0.468 279 K N 0.577 120.855 120.400 -0.203 0.000 6.244 279 K HA -0.152 4.168 4.320 -0.000 0.000 0.672 279 K C -0.891 175.639 176.600 -0.118 0.000 1.917 279 K CA 0.641 56.858 56.287 -0.117 0.000 1.561 279 K CB -1.326 31.117 32.500 -0.096 0.000 1.816 279 K HN 0.539 nan 8.250 nan 0.000 0.310 280 F N 2.082 122.020 119.950 -0.019 0.000 2.371 280 F HA 0.190 4.717 4.527 -0.000 0.000 0.329 280 F C 2.102 177.869 175.800 -0.055 0.000 1.107 280 F CA -0.403 57.536 58.000 -0.100 0.000 1.137 280 F CB 0.696 39.638 39.000 -0.098 0.000 1.214 280 F HN 0.259 nan 8.300 nan 0.000 0.536 281 R N 1.367 121.948 120.500 0.134 0.000 2.316 281 R HA -0.077 4.263 4.340 -0.000 0.000 0.202 281 R C -0.584 175.822 176.300 0.176 0.000 1.029 281 R CA 0.672 56.846 56.100 0.123 0.000 1.018 281 R CB -0.174 30.184 30.300 0.096 0.000 0.888 281 R HN 0.616 nan 8.270 nan 0.000 0.471 282 Y N -0.633 119.691 120.300 0.040 0.000 2.773 282 Y HA 0.280 4.830 4.550 0.000 0.000 0.323 282 Y C -0.782 175.111 175.900 -0.012 0.000 1.183 282 Y CA -1.016 57.080 58.100 -0.005 0.000 1.144 282 Y CB 1.423 39.850 38.460 -0.055 0.000 1.340 282 Y HN 0.086 nan 8.280 nan 0.000 0.531 283 D N 0.139 120.205 120.400 -0.557 0.000 10.694 283 D HA -0.179 4.461 4.640 -0.000 0.000 0.343 283 D C -0.078 176.076 176.300 -0.243 0.000 3.140 283 D CA 1.422 55.237 54.000 -0.309 0.000 2.670 283 D CB -0.277 40.484 40.800 -0.066 0.000 1.232 283 D HN 0.713 nan 8.370 nan 0.000 0.946 284 I N -2.375 118.097 120.570 -0.165 0.000 3.980 284 I HA -0.346 3.824 4.170 -0.000 0.000 0.136 284 I C 1.305 177.341 176.117 -0.135 0.000 0.389 284 I CA 1.401 62.635 61.300 -0.109 0.000 1.252 284 I CB -1.794 36.165 38.000 -0.068 0.000 1.115 284 I HN 0.376 nan 8.210 nan 0.000 0.198 285 V N 0.000 119.777 119.914 -0.228 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.175 62.300 -0.209 0.000 1.235 285 V CB 0.000 31.616 31.823 -0.345 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556