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 1ijg_1_L 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 MMTFLGIKXX XXXXXXXXXX XXXXXXDEQI ESSGTVFLKS 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 0.000 174.601 174.600 0.002 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 12 I N 1.936 122.508 120.570 0.003 0.000 4.665 12 I HA 0.194 4.364 4.170 0.000 0.000 0.360 12 I C 1.158 177.281 176.117 0.009 0.000 1.259 12 I CA -0.059 61.245 61.300 0.007 0.000 1.301 12 I CB -0.874 37.129 38.000 0.006 0.000 1.746 12 I HN 0.494 nan 8.210 nan 0.000 0.598 13 N N 2.333 121.037 118.700 0.006 0.000 2.205 13 N HA -0.183 4.557 4.740 0.000 0.000 0.186 13 N C 1.651 177.169 175.510 0.013 0.000 1.015 13 N CA 1.553 54.607 53.050 0.007 0.000 0.862 13 N CB 0.250 38.738 38.487 0.002 0.000 0.986 13 N HN 0.538 nan 8.380 nan 0.000 0.429 14 E N 1.117 121.325 120.200 0.013 0.000 2.046 14 E HA -0.091 4.259 4.350 0.000 0.000 0.190 14 E C 1.935 178.550 176.600 0.024 0.000 0.982 14 E CA 0.594 57.004 56.400 0.017 0.000 0.800 14 E CB -0.538 29.171 29.700 0.014 0.000 0.756 14 E HN 0.253 nan 8.360 nan 0.000 0.449 15 I N 1.556 122.139 120.570 0.023 0.000 2.361 15 I HA -0.203 3.967 4.170 0.000 0.000 0.251 15 I C 2.586 178.728 176.117 0.041 0.000 1.133 15 I CA 1.204 62.521 61.300 0.029 0.000 1.413 15 I CB -1.206 36.808 38.000 0.024 0.000 1.073 15 I HN 0.157 nan 8.210 nan 0.000 0.424 16 Q N 1.692 121.515 119.800 0.038 0.000 2.083 16 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 16 Q C 2.391 178.427 176.000 0.060 0.000 0.969 16 Q CA 1.592 57.424 55.803 0.048 0.000 0.838 16 Q CB -0.362 28.395 28.738 0.031 0.000 0.900 16 Q HN 0.418 nan 8.270 nan 0.000 0.436 17 R N -0.616 119.912 120.500 0.046 0.000 2.120 17 R HA -0.187 4.153 4.340 0.000 0.000 0.234 17 R C 1.989 178.332 176.300 0.072 0.000 1.123 17 R CA 1.679 57.809 56.100 0.049 0.000 0.975 17 R CB -0.078 30.241 30.300 0.032 0.000 0.866 17 R HN 0.234 nan 8.270 nan 0.000 0.446 18 Q N 0.534 120.374 119.800 0.066 0.000 2.187 18 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 18 Q C 1.743 177.800 176.000 0.095 0.000 0.957 18 Q CA 1.486 57.332 55.803 0.072 0.000 0.857 18 Q CB 0.100 28.867 28.738 0.049 0.000 0.929 18 Q HN 0.267 nan 8.270 nan 0.000 0.453 19 K N -0.210 120.257 120.400 0.111 0.000 2.062 19 K HA -0.119 4.201 4.320 0.000 0.000 0.205 19 K C 2.096 178.865 176.600 0.282 0.000 1.051 19 K CA 0.980 57.366 56.287 0.165 0.000 0.941 19 K CB -0.068 32.530 32.500 0.164 0.000 0.719 19 K HN 0.053 nan 8.250 nan 0.000 0.440 20 R N 0.554 121.194 120.500 0.234 0.000 2.120 20 R HA -0.118 4.222 4.340 0.000 0.000 0.234 20 R C 1.602 178.096 176.300 0.323 0.000 1.123 20 R CA 1.880 58.143 56.100 0.271 0.000 0.975 20 R CB -0.152 30.237 30.300 0.148 0.000 0.866 20 R HN 0.197 nan 8.270 nan 0.000 0.446 21 N N 0.159 119.006 118.700 0.244 0.000 2.244 21 N HA -0.106 4.634 4.740 0.000 0.000 0.183 21 N C 1.681 177.354 175.510 0.271 0.000 1.016 21 N CA 0.979 54.200 53.050 0.285 0.000 0.866 21 N CB -0.047 38.556 38.487 0.194 0.000 0.980 21 N HN 0.171 nan 8.380 nan 0.000 0.430 22 R N -0.989 119.612 120.500 0.168 0.000 2.096 22 R HA -0.102 4.238 4.340 0.000 0.000 0.235 22 R C 1.374 177.662 176.300 -0.020 0.000 1.127 22 R CA 1.365 57.476 56.100 0.018 0.000 0.968 22 R CB -0.151 30.093 30.300 -0.092 0.000 0.861 22 R HN 0.344 nan 8.270 nan 0.000 0.440 23 W N -0.672 120.704 121.300 0.128 0.000 2.453 23 W HA -0.082 4.578 4.660 0.000 0.000 0.289 23 W C 1.893 178.594 176.519 0.304 0.000 1.215 23 W CA 0.335 57.769 57.345 0.149 0.000 1.297 23 W CB -0.430 29.148 29.460 0.197 0.000 1.113 23 W HN 0.064 nan 8.180 nan 0.000 0.551 24 F N 1.009 121.208 119.950 0.415 0.000 2.095 24 F HA -0.231 4.296 4.527 0.000 0.000 0.298 24 F C 1.969 177.924 175.800 0.259 0.000 1.104 24 F CA 1.704 59.909 58.000 0.341 0.000 1.232 24 F CB -0.979 38.150 39.000 0.215 0.000 0.987 24 F HN -0.196 nan 8.300 nan 0.000 0.475 25 I N -0.220 120.287 120.570 -0.106 0.000 2.163 25 I HA -0.367 3.803 4.170 0.000 0.000 0.243 25 I C 2.555 178.564 176.117 -0.180 0.000 1.085 25 I CA 1.921 63.072 61.300 -0.249 0.000 1.347 25 I CB -0.768 37.184 38.000 -0.080 0.000 1.044 25 I HN 0.288 nan 8.210 nan 0.000 0.408 26 H N 0.325 119.280 119.070 -0.192 0.000 2.289 26 H HA -0.266 4.290 4.556 0.000 0.000 0.296 26 H C 2.124 177.357 175.328 -0.158 0.000 1.091 26 H CA 2.226 58.111 56.048 -0.271 0.000 1.274 26 H CB -0.424 29.036 29.762 -0.504 0.000 1.364 26 H HN 0.348 nan 8.280 nan 0.000 0.490 27 Y N -0.313 120.058 120.300 0.118 0.000 2.242 27 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 27 Y C 2.829 178.727 175.900 -0.003 0.000 1.137 27 Y CA 0.844 59.050 58.100 0.176 0.000 1.181 27 Y CB -0.082 38.588 38.460 0.350 0.000 0.989 27 Y HN 0.248 nan 8.280 nan 0.000 0.527 28 L N 0.120 121.309 121.223 -0.057 0.000 2.017 28 L HA -0.271 4.069 4.340 0.000 0.000 0.208 28 L C 1.845 178.618 176.870 -0.162 0.000 1.073 28 L CA 1.553 56.281 54.840 -0.188 0.000 0.745 28 L CB -0.381 41.388 42.059 -0.484 0.000 0.894 28 L HN 0.348 nan 8.230 nan 0.000 0.432 29 N N -0.937 117.657 118.700 -0.177 0.000 2.188 29 N HA -0.230 4.510 4.740 0.000 0.000 0.184 29 N C 1.725 177.164 175.510 -0.118 0.000 1.018 29 N CA 1.099 54.056 53.050 -0.156 0.000 0.858 29 N CB -0.315 38.085 38.487 -0.145 0.000 0.989 29 N HN 0.360 nan 8.380 nan 0.000 0.426 30 Y N 1.996 122.130 120.300 -0.276 0.000 2.200 30 Y HA 0.001 4.551 4.550 0.000 0.000 0.290 30 Y C 2.191 178.016 175.900 -0.125 0.000 1.137 30 Y CA 0.978 58.950 58.100 -0.214 0.000 1.163 30 Y CB -0.642 37.646 38.460 -0.286 0.000 0.988 30 Y HN -0.065 nan 8.280 nan 0.000 0.518 31 L N -0.233 120.891 121.223 -0.165 0.000 2.046 31 L HA -0.264 4.076 4.340 0.000 0.000 0.208 31 L C 2.546 179.179 176.870 -0.395 0.000 1.077 31 L CA 1.640 56.296 54.840 -0.306 0.000 0.747 31 L CB -0.604 41.348 42.059 -0.177 0.000 0.896 31 L HN 0.233 nan 8.230 nan 0.000 0.432 32 Q N -0.273 119.274 119.800 -0.422 0.000 2.020 32 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 32 Q C 2.450 177.814 176.000 -1.060 0.000 0.982 32 Q CA 2.131 57.443 55.803 -0.818 0.000 0.838 32 Q CB -0.220 28.111 28.738 -0.679 0.000 0.899 32 Q HN 0.613 nan 8.270 nan 0.000 0.423 33 S N 0.639 116.009 115.700 -0.550 0.000 2.383 33 S HA -0.156 4.314 4.470 0.000 0.000 0.229 33 S C 1.931 176.379 174.600 -0.254 0.000 1.030 33 S CA 0.993 59.014 58.200 -0.299 0.000 1.002 33 S CB -0.484 62.671 63.200 -0.075 0.000 0.829 33 S HN 0.277 nan 8.310 nan 0.000 0.467 34 L N 1.042 122.079 121.223 -0.310 0.000 2.072 34 L HA 0.049 4.389 4.340 0.000 0.000 0.205 34 L C 3.200 179.880 176.870 -0.318 0.000 1.079 34 L CA 0.998 55.669 54.840 -0.282 0.000 0.752 34 L CB -0.874 40.962 42.059 -0.371 0.000 0.906 34 L HN 0.464 nan 8.230 nan 0.000 0.436 35 A N -0.234 122.323 122.820 -0.438 0.000 1.858 35 A HA -0.246 4.074 4.320 0.000 0.000 0.216 35 A C 2.071 179.372 177.584 -0.472 0.000 1.190 35 A CA 1.528 53.272 52.037 -0.488 0.000 0.617 35 A CB -0.951 17.719 19.000 -0.551 0.000 0.827 35 A HN 0.337 nan 8.150 nan 0.000 0.443 36 Y N 0.274 120.282 120.300 -0.485 0.000 2.193 36 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 36 Y C 2.546 178.415 175.900 -0.052 0.000 1.166 36 Y CA 1.237 59.177 58.100 -0.266 0.000 1.181 36 Y CB -0.976 37.407 38.460 -0.129 0.000 0.976 36 Y HN 0.525 nan 8.280 nan 0.000 0.520 37 Q N 0.940 120.788 119.800 0.080 0.000 2.436 37 Q HA -0.099 4.242 4.340 0.000 0.000 0.209 37 Q C 2.015 178.025 176.000 0.016 0.000 0.965 37 Q CA 0.513 56.357 55.803 0.067 0.000 0.910 37 Q CB -0.391 28.361 28.738 0.024 0.000 0.980 37 Q HN 0.572 nan 8.270 nan 0.000 0.491 38 L N -0.114 121.058 121.223 -0.085 0.000 1.997 38 L HA -0.154 4.186 4.340 0.000 0.000 0.216 38 L C 0.522 177.160 176.870 -0.387 0.000 1.074 38 L CA 1.194 55.852 54.840 -0.304 0.000 0.763 38 L CB -0.312 41.416 42.059 -0.551 0.000 0.890 38 L HN 0.085 nan 8.230 nan 0.000 0.434 39 F N -0.991 119.043 119.950 0.139 0.000 2.422 39 F HA 0.368 4.895 4.527 0.000 0.000 0.333 39 F C 0.331 176.173 175.800 0.069 0.000 1.095 39 F CA -0.726 57.298 58.000 0.039 0.000 1.038 39 F CB 1.115 40.084 39.000 -0.052 0.000 1.156 39 F HN -0.140 nan 8.300 nan 0.000 0.483 40 E N 2.443 122.735 120.200 0.153 0.000 2.191 40 E HA 0.321 4.671 4.350 0.000 0.000 0.263 40 E C -1.877 174.749 176.600 0.043 0.000 0.881 40 E CA -0.658 55.832 56.400 0.150 0.000 0.757 40 E CB 0.988 30.751 29.700 0.106 0.000 1.147 40 E HN 0.541 nan 8.360 nan 0.000 0.414 41 W N 2.897 124.247 121.300 0.084 0.000 2.512 41 W HA 0.323 4.983 4.660 0.000 0.000 0.335 41 W C 0.056 176.594 176.519 0.031 0.000 1.088 41 W CA -0.461 56.910 57.345 0.043 0.000 1.236 41 W CB 1.086 30.567 29.460 0.035 0.000 1.307 41 W HN 0.429 nan 8.180 nan 0.000 0.567 42 E N 1.143 121.488 120.200 0.241 0.000 2.343 42 E HA 0.409 4.759 4.350 0.000 0.000 0.270 42 E C -0.214 176.462 176.600 0.126 0.000 0.895 42 E CA -0.892 55.595 56.400 0.145 0.000 0.767 42 E CB 1.409 31.156 29.700 0.079 0.000 1.248 42 E HN 0.465 nan 8.360 nan 0.000 0.440 43 N N 0.505 119.257 118.700 0.086 0.000 2.747 43 N HA -0.162 4.578 4.740 0.000 0.000 0.249 43 N C -0.824 174.717 175.510 0.052 0.000 1.107 43 N CA 0.619 53.704 53.050 0.058 0.000 0.707 43 N CB -1.413 37.102 38.487 0.046 0.000 1.054 43 N HN 0.596 nan 8.380 nan 0.000 0.555 44 L N 0.926 122.190 121.223 0.067 0.000 2.371 44 L HA 0.292 4.632 4.340 0.000 0.000 0.272 44 L C -1.452 175.418 176.870 0.001 0.000 1.124 44 L CA -1.335 53.529 54.840 0.039 0.000 0.816 44 L CB 0.429 42.517 42.059 0.048 0.000 1.129 44 L HN -0.195 nan 8.230 nan 0.000 0.448 45 P HA 0.038 nan 4.420 nan 0.000 0.265 45 P C -2.048 175.238 177.300 -0.023 0.000 1.193 45 P CA -0.819 62.256 63.100 -0.041 0.000 0.765 45 P CB 0.212 31.845 31.700 -0.111 0.000 0.823 46 P HA -0.193 nan 4.420 nan 0.000 0.219 46 P C 0.915 178.186 177.300 -0.049 0.000 1.144 46 P CA 1.606 64.693 63.100 -0.022 0.000 0.806 46 P CB -0.402 31.287 31.700 -0.019 0.000 0.771 47 T N -4.127 110.389 114.554 -0.062 0.000 3.148 47 T HA 0.091 4.441 4.350 0.000 0.000 0.253 47 T C 0.785 175.395 174.700 -0.150 0.000 1.134 47 T CA 0.186 62.219 62.100 -0.112 0.000 1.051 47 T CB -0.241 68.547 68.868 -0.134 0.000 0.959 47 T HN -0.074 nan 8.240 nan 0.000 0.525 48 I N 2.902 123.400 120.570 -0.120 0.000 2.336 48 I HA 0.292 4.462 4.170 0.000 0.000 0.292 48 I C 0.082 176.151 176.117 -0.080 0.000 0.991 48 I CA -1.219 60.005 61.300 -0.127 0.000 1.227 48 I CB 0.977 38.925 38.000 -0.087 0.000 1.366 48 I HN 0.275 nan 8.210 nan 0.000 0.466 49 N N 8.072 126.722 118.700 -0.083 0.000 2.415 49 N HA 0.206 4.946 4.740 0.000 0.000 0.246 49 N C -1.826 173.711 175.510 0.045 0.000 1.078 49 N CA -1.314 51.724 53.050 -0.020 0.000 0.942 49 N CB 1.401 39.860 38.487 -0.048 0.000 1.140 49 N HN 0.256 nan 8.380 nan 0.000 0.501 50 P HA -0.190 nan 4.420 nan 0.000 0.216 50 P C 1.356 178.716 177.300 0.099 0.000 1.153 50 P CA 0.845 63.975 63.100 0.051 0.000 0.858 50 P CB 0.231 31.991 31.700 0.101 0.000 0.789 51 S N -1.637 114.131 115.700 0.114 0.000 2.353 51 S HA -0.209 4.261 4.470 0.000 0.000 0.222 51 S C 1.833 176.483 174.600 0.084 0.000 1.035 51 S CA 1.158 59.422 58.200 0.106 0.000 1.025 51 S CB -1.192 62.071 63.200 0.105 0.000 0.902 51 S HN 0.040 nan 8.310 nan 0.000 0.440 52 F N 1.496 121.427 119.950 -0.032 0.000 2.126 52 F HA -0.057 4.470 4.527 0.000 0.000 0.299 52 F C 1.912 177.688 175.800 -0.040 0.000 1.096 52 F CA 1.501 59.476 58.000 -0.042 0.000 1.255 52 F CB -0.450 38.531 39.000 -0.031 0.000 0.997 52 F HN 0.301 nan 8.300 nan 0.000 0.479 53 L N 0.709 122.044 121.223 0.187 0.000 1.970 53 L HA -0.234 4.106 4.340 0.000 0.000 0.212 53 L C 2.389 179.257 176.870 -0.005 0.000 1.071 53 L CA 2.027 56.898 54.840 0.052 0.000 0.751 53 L CB -0.969 41.011 42.059 -0.132 0.000 0.889 53 L HN 0.081 nan 8.230 nan 0.000 0.432 54 E N -0.086 120.149 120.200 0.059 0.000 2.072 54 E HA -0.209 4.141 4.350 0.000 0.000 0.191 54 E C 2.193 178.811 176.600 0.031 0.000 0.985 54 E CA 1.176 57.688 56.400 0.186 0.000 0.801 54 E CB -0.154 29.753 29.700 0.345 0.000 0.750 54 E HN 0.561 nan 8.360 nan 0.000 0.452 55 K N 0.448 120.668 120.400 -0.300 0.000 2.103 55 K HA -0.081 4.239 4.320 0.000 0.000 0.207 55 K C 2.337 178.665 176.600 -0.453 0.000 1.048 55 K CA 1.355 57.183 56.287 -0.765 0.000 0.930 55 K CB -0.082 31.932 32.500 -0.811 0.000 0.716 55 K HN -0.072 nan 8.250 nan 0.000 0.444 56 S N 1.199 116.700 115.700 -0.332 0.000 2.357 56 S HA -0.032 4.438 4.470 0.000 0.000 0.221 56 S C 1.963 176.558 174.600 -0.009 0.000 1.031 56 S CA 0.912 59.011 58.200 -0.167 0.000 0.982 56 S CB -0.188 62.904 63.200 -0.180 0.000 0.853 56 S HN 0.208 nan 8.310 nan 0.000 0.458 57 I N 0.820 121.405 120.570 0.026 0.000 2.264 57 I HA -0.228 3.942 4.170 0.000 0.000 0.248 57 I C 2.211 178.361 176.117 0.055 0.000 1.111 57 I CA 1.505 62.847 61.300 0.069 0.000 1.382 57 I CB -0.503 37.554 38.000 0.095 0.000 1.060 57 I HN 0.327 nan 8.210 nan 0.000 0.418 58 H N 0.349 119.466 119.070 0.079 0.000 2.403 58 H HA -0.052 4.504 4.556 0.000 0.000 0.298 58 H C 2.278 177.633 175.328 0.044 0.000 1.059 58 H CA 1.069 57.213 56.048 0.160 0.000 1.363 58 H CB 0.124 30.044 29.762 0.264 0.000 1.410 58 H HN 0.335 nan 8.280 nan 0.000 0.528 59 Q N -0.680 119.062 119.800 -0.096 0.000 2.187 59 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 59 Q C 0.832 176.496 176.000 -0.560 0.000 0.957 59 Q CA 1.145 56.686 55.803 -0.436 0.000 0.857 59 Q CB 0.310 28.479 28.738 -0.949 0.000 0.929 59 Q HN 0.489 nan 8.270 nan 0.000 0.453 60 F N -2.081 117.846 119.950 -0.037 0.000 2.712 60 F HA 0.357 4.884 4.527 0.000 0.000 0.297 60 F C 1.413 177.173 175.800 -0.066 0.000 1.114 60 F CA 0.215 58.139 58.000 -0.127 0.000 1.305 60 F CB 1.234 40.004 39.000 -0.382 0.000 1.086 60 F HN 0.116 nan 8.300 nan 0.000 0.599 61 G N 0.262 109.162 108.800 0.167 0.000 2.218 61 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 61 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 61 G C -0.213 174.926 174.900 0.399 0.000 0.994 61 G CA -0.005 45.284 45.100 0.315 0.000 0.637 61 G HN 0.535 nan 8.290 nan 0.000 0.505 62 Y N -3.230 117.202 120.300 0.219 0.000 2.774 62 Y HA 0.738 5.288 4.550 0.000 0.000 0.346 62 Y C -1.291 174.714 175.900 0.176 0.000 1.222 62 Y CA -0.995 57.167 58.100 0.103 0.000 1.088 62 Y CB 0.855 39.254 38.460 -0.101 0.000 1.354 62 Y HN 0.865 nan 8.280 nan 0.000 0.455 63 V N 0.842 120.925 119.914 0.281 0.000 3.049 63 V HA 0.894 5.014 4.120 0.000 0.000 0.309 63 V C -0.247 176.036 176.094 0.316 0.000 1.148 63 V CA -0.197 62.265 62.300 0.270 0.000 0.990 63 V CB 2.142 34.059 31.823 0.157 0.000 1.039 63 V HN 1.427 nan 8.190 nan 0.000 0.430 64 G N 2.767 111.666 108.800 0.165 0.000 2.377 64 G HA2 0.559 4.519 3.960 0.000 0.000 0.299 64 G HA3 0.559 4.519 3.960 0.000 0.000 0.299 64 G C -1.370 173.569 174.900 0.064 0.000 1.150 64 G CA -0.224 44.736 45.100 -0.234 0.000 0.847 64 G HN 0.658 nan 8.290 nan 0.000 0.501 65 F N 3.609 123.576 119.950 0.028 0.000 2.434 65 F HA 0.533 5.060 4.527 0.000 0.000 0.367 65 F C -1.330 174.586 175.800 0.193 0.000 1.093 65 F CA -1.206 56.833 58.000 0.065 0.000 1.085 65 F CB 1.075 40.108 39.000 0.056 0.000 1.322 65 F HN 0.460 nan 8.300 nan 0.000 0.452 66 Y N 5.618 125.702 120.300 -0.360 0.000 2.409 66 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 66 Y C -0.898 174.739 175.900 -0.438 0.000 0.973 66 Y CA -1.766 56.073 58.100 -0.436 0.000 1.064 66 Y CB 1.379 39.150 38.460 -1.148 0.000 1.207 66 Y HN 0.521 nan 8.280 nan 0.000 0.452 67 K N 5.181 125.196 120.400 -0.642 0.000 2.184 67 K HA 0.153 4.473 4.320 0.000 0.000 0.259 67 K C -0.893 174.951 176.600 -1.261 0.000 1.119 67 K CA -0.303 55.383 56.287 -1.003 0.000 0.991 67 K CB -0.155 31.618 32.500 -1.212 0.000 1.522 67 K HN 0.781 nan 8.250 nan 0.000 0.405 68 D N 4.623 124.300 120.400 -1.205 0.000 2.455 68 D HA -0.005 4.635 4.640 0.000 0.000 0.241 68 D C -1.175 174.787 176.300 -0.564 0.000 1.138 68 D CA -1.715 51.732 54.000 -0.922 0.000 0.877 68 D CB 1.229 41.739 40.800 -0.483 0.000 1.187 68 D HN 0.323 nan 8.370 nan 0.000 0.451 69 P HA -0.141 nan 4.420 nan 0.000 0.220 69 P C 0.962 178.146 177.300 -0.194 0.000 1.148 69 P CA 0.697 63.652 63.100 -0.241 0.000 0.803 69 P CB 0.399 32.022 31.700 -0.129 0.000 0.782 70 V N 1.019 120.833 119.914 -0.167 0.000 2.521 70 V HA -0.020 4.100 4.120 0.000 0.000 0.239 70 V C 2.439 178.439 176.094 -0.157 0.000 1.053 70 V CA 1.142 63.366 62.300 -0.126 0.000 1.073 70 V CB -0.694 31.090 31.823 -0.065 0.000 0.746 70 V HN 0.018 nan 8.190 nan 0.000 0.476 71 I N -0.005 120.454 120.570 -0.185 0.000 3.875 71 I HA 0.362 4.532 4.170 0.000 0.000 0.329 71 I C 0.915 176.857 176.117 -0.291 0.000 1.295 71 I CA 0.559 61.733 61.300 -0.211 0.000 1.129 71 I CB -0.468 37.411 38.000 -0.202 0.000 1.008 71 I HN 0.500 nan 8.210 nan 0.000 0.413 72 S N 0.260 115.738 115.700 -0.370 0.000 3.569 72 S HA -0.298 4.172 4.470 0.000 0.000 0.635 72 S C -0.073 174.187 174.600 -0.567 0.000 2.396 72 S CA 0.016 57.912 58.200 -0.506 0.000 2.612 72 S CB -1.814 61.149 63.200 -0.395 0.000 0.331 72 S HN 0.514 nan 8.310 nan 0.000 1.764 73 Y N 1.278 121.271 120.300 -0.512 0.000 2.881 73 Y HA 0.421 4.972 4.550 0.000 0.000 0.335 73 Y C 0.910 176.441 175.900 -0.616 0.000 1.263 73 Y CA 0.872 58.582 58.100 -0.650 0.000 1.572 73 Y CB 0.086 38.195 38.460 -0.586 0.000 1.237 73 Y HN 0.680 nan 8.280 nan 0.000 0.568 74 I N 2.439 122.690 120.570 -0.532 0.000 2.752 74 I HA 0.667 4.837 4.170 0.000 0.000 0.295 74 I C -1.308 174.537 176.117 -0.454 0.000 1.219 74 I CA -0.885 60.112 61.300 -0.504 0.000 1.030 74 I CB 1.548 39.181 38.000 -0.611 0.000 1.259 74 I HN 0.608 nan 8.210 nan 0.000 0.423 75 A N 6.532 129.168 122.820 -0.306 0.000 2.274 75 A HA 0.726 5.046 4.320 0.000 0.000 0.309 75 A C -0.551 177.062 177.584 0.048 0.000 1.226 75 A CA -0.346 51.649 52.037 -0.071 0.000 0.853 75 A CB 0.197 19.251 19.000 0.091 0.000 1.146 75 A HN 0.878 nan 8.150 nan 0.000 0.518 76 C N 1.594 120.971 119.300 0.127 0.000 2.994 76 C HA 0.774 5.234 4.460 0.000 0.000 0.305 76 C C -0.628 174.562 174.990 0.333 0.000 1.251 76 C CA -1.322 57.849 59.018 0.256 0.000 1.478 76 C CB 1.324 29.236 27.740 0.287 0.000 1.922 76 C HN 0.771 nan 8.230 nan 0.000 0.472 77 N N 0.400 119.314 118.700 0.356 0.000 2.466 77 N HA 0.825 5.565 4.740 0.000 0.000 0.294 77 N C 0.211 175.910 175.510 0.315 0.000 1.129 77 N CA 0.379 53.571 53.050 0.236 0.000 0.931 77 N CB 2.126 40.521 38.487 -0.153 0.000 1.193 77 N HN 1.317 nan 8.380 nan 0.000 0.500 78 G N -0.958 107.964 108.800 0.203 0.000 2.435 78 G HA2 0.569 4.529 3.960 0.000 0.000 0.296 78 G HA3 0.569 4.529 3.960 0.000 0.000 0.296 78 G C -1.926 172.837 174.900 -0.228 0.000 1.240 78 G CA -0.250 44.852 45.100 0.003 0.000 0.872 78 G HN 0.658 nan 8.290 nan 0.000 0.480 79 A N -0.712 121.884 122.820 -0.375 0.000 2.337 79 A HA 0.831 5.151 4.320 0.000 0.000 0.331 79 A C -0.594 176.637 177.584 -0.588 0.000 1.137 79 A CA -0.565 51.277 52.037 -0.325 0.000 0.807 79 A CB 1.050 19.938 19.000 -0.186 0.000 1.250 79 A HN 0.770 nan 8.150 nan 0.000 0.468 80 L N 2.020 122.965 121.223 -0.465 0.000 2.257 80 L HA 0.490 4.830 4.340 0.000 0.000 0.290 80 L C 0.266 176.974 176.870 -0.269 0.000 1.044 80 L CA -0.055 54.507 54.840 -0.464 0.000 0.810 80 L CB 1.168 42.955 42.059 -0.453 0.000 1.193 80 L HN 0.765 nan 8.230 nan 0.000 0.425 81 S N 0.950 116.508 115.700 -0.236 0.000 3.081 81 S HA 0.916 5.386 4.470 0.000 0.000 0.316 81 S C -0.068 174.463 174.600 -0.115 0.000 1.089 81 S CA -0.049 58.061 58.200 -0.150 0.000 0.897 81 S CB 1.823 64.942 63.200 -0.135 0.000 1.358 81 S HN 0.986 nan 8.310 nan 0.000 0.678 82 G N 1.102 109.851 108.800 -0.085 0.000 2.781 82 G HA2 -0.030 3.930 3.960 0.000 0.000 0.683 82 G HA3 -0.030 3.930 3.960 0.000 0.000 0.683 82 G C -0.756 174.113 174.900 -0.051 0.000 1.390 82 G CA -0.358 44.705 45.100 -0.063 0.000 0.850 82 G HN 0.719 nan 8.290 nan 0.000 0.557 83 Q N 0.635 120.412 119.800 -0.040 0.000 2.311 83 Q HA 0.428 4.768 4.340 0.000 0.000 0.272 83 Q C 1.011 176.989 176.000 -0.038 0.000 1.012 83 Q CA 0.098 55.880 55.803 -0.036 0.000 0.891 83 Q CB 0.485 29.204 28.738 -0.030 0.000 1.201 83 Q HN 0.568 nan 8.270 nan 0.000 0.391 84 R N 3.257 123.734 120.500 -0.039 0.000 2.543 84 R HA 0.137 4.477 4.340 0.000 0.000 0.277 84 R C -0.036 176.238 176.300 -0.044 0.000 1.074 84 R CA -0.244 55.834 56.100 -0.038 0.000 1.076 84 R CB -0.166 30.112 30.300 -0.036 0.000 0.993 84 R HN 0.892 nan 8.270 nan 0.000 0.459 85 D N 0.404 120.778 120.400 -0.044 0.000 2.440 85 D HA -0.034 4.606 4.640 0.000 0.000 0.269 85 D C 1.364 177.592 176.300 -0.121 0.000 1.249 85 D CA -0.363 53.590 54.000 -0.078 0.000 1.055 85 D CB 0.136 40.891 40.800 -0.075 0.000 1.104 85 D HN 0.179 nan 8.370 nan 0.000 0.561 86 V N -2.103 117.667 119.914 -0.239 0.000 2.546 86 V HA -0.189 3.931 4.120 0.000 0.000 0.254 86 V C 1.349 177.276 176.094 -0.278 0.000 1.076 86 V CA 1.222 63.320 62.300 -0.337 0.000 1.087 86 V CB -1.542 29.933 31.823 -0.581 0.000 0.674 86 V HN 0.571 nan 8.190 nan 0.000 0.470 87 Y N 1.224 121.479 120.300 -0.075 0.000 2.625 87 Y HA 0.317 4.868 4.550 0.000 0.000 0.285 87 Y C 1.499 177.346 175.900 -0.088 0.000 1.168 87 Y CA 0.011 58.059 58.100 -0.087 0.000 1.250 87 Y CB -0.252 38.147 38.460 -0.103 0.000 1.130 87 Y HN 0.539 nan 8.280 nan 0.000 0.526 88 N N 0.522 119.246 118.700 0.041 0.000 2.778 88 N HA -0.268 4.472 4.740 0.000 0.000 0.249 88 N C -0.418 175.082 175.510 -0.016 0.000 1.069 88 N CA 0.861 53.909 53.050 -0.003 0.000 0.831 88 N CB -0.908 37.572 38.487 -0.011 0.000 1.142 88 N HN 0.511 nan 8.380 nan 0.000 0.573 89 Q N 0.137 119.941 119.800 0.006 0.000 2.354 89 Q HA 0.571 4.911 4.340 0.000 0.000 0.244 89 Q C 0.219 176.217 176.000 -0.002 0.000 0.969 89 Q CA 0.071 55.874 55.803 0.000 0.000 0.885 89 Q CB 0.949 29.708 28.738 0.035 0.000 1.241 89 Q HN 0.443 nan 8.270 nan 0.000 0.461 90 A N 1.634 124.457 122.820 0.005 0.000 2.445 90 A HA 0.130 4.450 4.320 0.000 0.000 0.242 90 A C 0.598 178.176 177.584 -0.011 0.000 1.075 90 A CA 0.098 52.118 52.037 -0.027 0.000 0.777 90 A CB 0.627 19.587 19.000 -0.065 0.000 1.013 90 A HN 0.830 nan 8.150 nan 0.000 0.493 91 T N 0.404 114.937 114.554 -0.034 0.000 2.955 91 T HA 0.280 4.630 4.350 0.000 0.000 0.251 91 T C -0.052 174.624 174.700 -0.040 0.000 1.002 91 T CA 0.502 62.591 62.100 -0.019 0.000 0.970 91 T CB 0.101 68.957 68.868 -0.019 0.000 1.091 91 T HN 0.377 nan 8.240 nan 0.000 0.495 92 V N 1.702 121.564 119.914 -0.087 0.000 2.656 92 V HA 0.536 4.656 4.120 0.000 0.000 0.307 92 V C -1.415 174.548 176.094 -0.218 0.000 1.051 92 V CA -1.210 61.008 62.300 -0.137 0.000 0.893 92 V CB 2.088 33.844 31.823 -0.111 0.000 0.999 92 V HN 0.369 nan 8.190 nan 0.000 0.426 93 F N 4.734 124.362 119.950 -0.537 0.000 2.388 93 F HA 0.542 5.069 4.527 0.000 0.000 0.358 93 F C 0.766 176.264 175.800 -0.504 0.000 1.122 93 F CA -0.508 57.126 58.000 -0.611 0.000 1.056 93 F CB 0.969 39.340 39.000 -1.048 0.000 1.155 93 F HN 0.392 nan 8.300 nan 0.000 0.461 94 R N 5.264 125.587 120.500 -0.294 0.000 3.436 94 R HA 0.417 4.757 4.340 0.000 0.000 0.247 94 R C -0.218 176.122 176.300 0.067 0.000 1.434 94 R CA -0.511 55.540 56.100 -0.083 0.000 1.543 94 R CB 0.503 30.726 30.300 -0.129 0.000 1.289 94 R HN 0.601 nan 8.270 nan 0.000 0.664 95 A N 1.661 124.758 122.820 0.462 0.000 2.492 95 A HA 0.570 4.890 4.320 0.000 0.000 0.254 95 A C 0.057 177.770 177.584 0.213 0.000 1.091 95 A CA 0.060 52.433 52.037 0.560 0.000 0.768 95 A CB 0.345 19.772 19.000 0.712 0.000 1.028 95 A HN 0.651 nan 8.150 nan 0.000 0.498 96 A N 2.185 125.098 122.820 0.155 0.000 2.572 96 A HA 0.657 4.977 4.320 0.000 0.000 0.303 96 A C 0.179 177.802 177.584 0.064 0.000 1.059 96 A CA 0.279 52.354 52.037 0.063 0.000 0.788 96 A CB 0.026 19.033 19.000 0.012 0.000 1.282 96 A HN 2.414 nan 8.150 nan 0.000 0.397 97 S N 0.685 116.427 115.700 0.070 0.000 6.756 97 S HA 0.057 4.527 4.470 0.000 0.000 0.065 97 S C -0.772 173.879 174.600 0.085 0.000 1.337 97 S CA 0.752 58.992 58.200 0.068 0.000 1.217 97 S CB -1.836 61.402 63.200 0.063 0.000 1.427 97 S HN 1.050 nan 8.310 nan 0.000 0.516 98 P HA 0.356 nan 4.420 nan 0.000 0.313 98 P C 1.278 178.639 177.300 0.102 0.000 1.419 98 P CA 1.334 64.505 63.100 0.118 0.000 0.842 98 P CB -0.386 31.404 31.700 0.149 0.000 2.041 99 V N -5.295 114.686 119.914 0.111 0.000 3.596 99 V HA 0.302 4.422 4.120 0.000 0.000 0.289 99 V C 0.112 176.308 176.094 0.170 0.000 1.336 99 V CA -0.097 62.261 62.300 0.097 0.000 1.137 99 V CB -1.466 30.394 31.823 0.062 0.000 0.966 99 V HN 0.339 nan 8.190 nan 0.000 0.428 100 Y N 2.445 122.759 120.300 0.024 0.000 2.361 100 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 100 Y C -0.815 175.125 175.900 0.067 0.000 0.965 100 Y CA -1.298 56.823 58.100 0.035 0.000 1.091 100 Y CB 2.050 40.525 38.460 0.024 0.000 1.182 100 Y HN 0.526 nan 8.280 nan 0.000 0.450 101 Q N 5.127 124.648 119.800 -0.465 0.000 2.263 101 Q HA 0.641 4.981 4.340 0.000 0.000 0.266 101 Q C -1.591 174.119 176.000 -0.483 0.000 1.002 101 Q CA -1.056 54.548 55.803 -0.332 0.000 0.790 101 Q CB 2.927 31.588 28.738 -0.127 0.000 1.272 101 Q HN 0.380 nan 8.270 nan 0.000 0.435 102 K N 1.335 121.527 120.400 -0.347 0.000 2.597 102 K HA 0.425 4.745 4.320 0.000 0.000 0.282 102 K C -1.434 175.202 176.600 0.059 0.000 0.975 102 K CA -0.395 55.785 56.287 -0.179 0.000 0.867 102 K CB 2.319 34.652 32.500 -0.277 0.000 1.465 102 K HN 0.860 nan 8.250 nan 0.000 0.417 103 E N 1.576 121.837 120.200 0.101 0.000 2.288 103 E HA 0.617 4.967 4.350 0.000 0.000 0.268 103 E C -1.016 175.693 176.600 0.182 0.000 0.885 103 E CA -0.862 55.600 56.400 0.103 0.000 0.767 103 E CB 1.699 31.409 29.700 0.016 0.000 1.220 103 E HN 0.387 nan 8.360 nan 0.000 0.427 104 F N -1.346 118.515 119.950 -0.148 0.000 2.678 104 F HA 0.541 5.068 4.527 0.000 0.000 0.308 104 F C -1.037 174.743 175.800 -0.033 0.000 1.118 104 F CA -1.556 56.337 58.000 -0.178 0.000 0.959 104 F CB 0.421 39.077 39.000 -0.573 0.000 1.305 104 F HN -0.004 nan 8.300 nan 0.000 0.443 105 K N 2.058 122.530 120.400 0.119 0.000 2.295 105 K HA 0.544 4.864 4.320 0.000 0.000 0.270 105 K C -0.769 175.914 176.600 0.138 0.000 1.011 105 K CA -0.206 56.128 56.287 0.077 0.000 0.953 105 K CB 0.561 33.127 32.500 0.110 0.000 0.956 105 K HN 0.719 nan 8.250 nan 0.000 0.477 106 L N 2.807 124.085 121.223 0.092 0.000 2.295 106 L HA 0.335 4.675 4.340 0.000 0.000 0.285 106 L C -0.327 176.664 176.870 0.202 0.000 1.035 106 L CA -1.057 53.878 54.840 0.159 0.000 0.806 106 L CB 0.697 42.813 42.059 0.096 0.000 1.214 106 L HN 0.547 nan 8.230 nan 0.000 0.426 107 Y N 3.930 124.298 120.300 0.114 0.000 2.480 107 Y HA 0.092 4.642 4.550 0.000 0.000 0.341 107 Y C 0.728 176.689 175.900 0.101 0.000 1.031 107 Y CA 0.135 58.283 58.100 0.080 0.000 1.295 107 Y CB 0.425 38.904 38.460 0.031 0.000 1.162 107 Y HN 0.651 nan 8.280 nan 0.000 0.523 108 N N 4.343 122.850 118.700 -0.322 0.000 2.684 108 N HA -0.008 4.732 4.740 0.000 0.000 0.220 108 N C -1.115 174.175 175.510 -0.368 0.000 1.037 108 N CA 0.358 53.270 53.050 -0.231 0.000 0.975 108 N CB 0.072 38.537 38.487 -0.036 0.000 1.426 108 N HN 0.638 nan 8.380 nan 0.000 0.450 109 Y N 1.854 121.863 120.300 -0.485 0.000 2.549 109 Y HA 0.242 4.792 4.550 0.000 0.000 0.339 109 Y C 1.656 177.365 175.900 -0.319 0.000 1.053 109 Y CA -1.040 56.847 58.100 -0.356 0.000 1.105 109 Y CB 1.612 40.001 38.460 -0.119 0.000 1.258 109 Y HN -0.072 nan 8.280 nan 0.000 0.478 110 R N 0.006 120.076 120.500 -0.717 0.000 2.081 110 R HA -0.148 4.192 4.340 0.000 0.000 0.235 110 R C 0.357 176.524 176.300 -0.221 0.000 1.131 110 R CA 2.029 57.979 56.100 -0.249 0.000 0.960 110 R CB -0.415 29.662 30.300 -0.372 0.000 0.856 110 R HN 0.580 nan 8.270 nan 0.000 0.436 111 D N 0.312 120.428 120.400 -0.472 0.000 2.403 111 D HA -0.074 4.566 4.640 0.000 0.000 0.227 111 D C 0.637 176.941 176.300 0.007 0.000 0.995 111 D CA 1.004 54.924 54.000 -0.133 0.000 0.928 111 D CB 0.173 40.975 40.800 0.002 0.000 0.887 111 D HN 0.276 nan 8.370 nan 0.000 0.529 112 M N -0.637 118.988 119.600 0.042 0.000 2.300 112 M HA 0.089 4.569 4.480 0.000 0.000 0.313 112 M C 0.332 176.721 176.300 0.147 0.000 0.988 112 M CA -0.297 55.057 55.300 0.090 0.000 1.012 112 M CB 0.722 33.376 32.600 0.089 0.000 1.586 112 M HN -0.317 nan 8.290 nan 0.000 0.562 113 K N 2.047 122.563 120.400 0.192 0.000 2.511 113 K HA 0.010 4.330 4.320 0.000 0.000 0.280 113 K C -0.544 176.106 176.600 0.083 0.000 1.008 113 K CA 1.063 57.454 56.287 0.173 0.000 1.050 113 K CB 0.491 33.024 32.500 0.054 0.000 0.889 113 K HN 0.300 nan 8.250 nan 0.000 0.484 114 E N 2.362 122.609 120.200 0.078 0.000 2.429 114 E HA 0.173 4.523 4.350 0.000 0.000 0.276 114 E C -1.105 175.536 176.600 0.068 0.000 0.953 114 E CA -0.990 55.452 56.400 0.069 0.000 0.787 114 E CB 1.471 31.225 29.700 0.090 0.000 1.307 114 E HN 0.520 nan 8.360 nan 0.000 0.458 115 E N 1.015 121.258 120.200 0.071 0.000 2.374 115 E HA 0.035 4.385 4.350 0.000 0.000 0.260 115 E C -0.298 176.383 176.600 0.136 0.000 1.101 115 E CA 0.242 56.693 56.400 0.086 0.000 0.907 115 E CB 0.515 30.251 29.700 0.061 0.000 1.014 115 E HN 0.612 nan 8.360 nan 0.000 0.427 116 D N 0.139 120.646 120.400 0.177 0.000 2.945 116 D HA -0.210 4.430 4.640 0.000 0.000 0.225 116 D C -0.647 175.884 176.300 0.384 0.000 1.158 116 D CA 0.807 54.975 54.000 0.280 0.000 0.805 116 D CB -0.916 40.019 40.800 0.224 0.000 1.098 116 D HN 0.331 nan 8.370 nan 0.000 0.426 117 M N -0.448 119.356 119.600 0.341 0.000 2.478 117 M HA 0.598 5.078 4.480 0.000 0.000 0.327 117 M C 0.813 177.405 176.300 0.487 0.000 1.187 117 M CA 0.230 55.745 55.300 0.358 0.000 1.022 117 M CB 1.695 34.429 32.600 0.223 0.000 1.629 117 M HN 0.112 nan 8.290 nan 0.000 0.461 118 G N 0.974 110.146 108.800 0.621 0.000 2.816 118 G HA2 0.736 4.697 3.960 0.000 0.000 0.288 118 G HA3 0.736 4.697 3.960 0.000 0.000 0.288 118 G C -1.895 173.312 174.900 0.511 0.000 1.334 118 G CA -0.592 44.921 45.100 0.688 0.000 0.978 118 G HN 0.605 nan 8.290 nan 0.000 0.493 119 V N -0.416 119.797 119.914 0.498 0.000 2.735 119 V HA 0.538 4.658 4.120 0.000 0.000 0.310 119 V C -0.363 175.908 176.094 0.294 0.000 1.061 119 V CA -0.740 61.775 62.300 0.359 0.000 0.913 119 V CB 1.896 33.899 31.823 0.301 0.000 1.005 119 V HN 0.538 nan 8.190 nan 0.000 0.428 120 V N 5.089 125.115 119.914 0.187 0.000 2.394 120 V HA 0.466 4.586 4.120 0.000 0.000 0.282 120 V C -0.121 175.964 176.094 -0.015 0.000 1.031 120 V CA -0.333 62.003 62.300 0.059 0.000 0.881 120 V CB 1.559 33.274 31.823 -0.179 0.000 0.982 120 V HN 0.649 nan 8.190 nan 0.000 0.451 121 I N 5.637 126.223 120.570 0.026 0.000 2.306 121 I HA 0.365 4.535 4.170 0.000 0.000 0.288 121 I C -0.603 175.548 176.117 0.057 0.000 1.036 121 I CA -0.432 60.917 61.300 0.082 0.000 1.221 121 I CB 0.436 38.515 38.000 0.132 0.000 1.385 121 I HN 0.488 nan 8.210 nan 0.000 0.472 122 Y N 4.249 124.652 120.300 0.171 0.000 2.301 122 Y HA 0.069 4.619 4.550 0.000 0.000 0.328 122 Y C 1.489 177.453 175.900 0.106 0.000 1.242 122 Y CA 0.020 58.217 58.100 0.161 0.000 1.323 122 Y CB 0.585 39.088 38.460 0.072 0.000 1.266 122 Y HN 0.504 nan 8.280 nan 0.000 0.527 123 N N 1.294 120.169 118.700 0.291 0.000 2.409 123 N HA -0.095 4.645 4.740 0.000 0.000 0.179 123 N C -1.160 174.405 175.510 0.092 0.000 1.032 123 N CA 0.807 53.964 53.050 0.179 0.000 0.898 123 N CB -0.094 38.516 38.487 0.204 0.000 0.971 123 N HN 0.844 nan 8.380 nan 0.000 0.441 124 N N -2.783 115.951 118.700 0.056 0.000 3.348 124 N HA 0.113 4.853 4.740 0.000 0.000 0.233 124 N C -1.021 174.407 175.510 -0.138 0.000 1.440 124 N CA -0.638 52.358 53.050 -0.090 0.000 0.887 124 N CB 0.018 38.384 38.487 -0.202 0.000 1.410 124 N HN -0.332 nan 8.380 nan 0.000 0.502 125 D N -0.554 119.731 120.400 -0.192 0.000 2.393 125 D HA -0.078 4.562 4.640 0.000 0.000 0.220 125 D C 0.491 176.569 176.300 -0.371 0.000 0.974 125 D CA 1.346 55.189 54.000 -0.262 0.000 0.931 125 D CB -0.075 40.601 40.800 -0.207 0.000 0.889 125 D HN 0.489 nan 8.370 nan 0.000 0.512 126 M N -1.396 117.923 119.600 -0.468 0.000 2.306 126 M HA 0.379 4.859 4.480 0.000 0.000 0.292 126 M C 0.545 176.432 176.300 -0.689 0.000 1.018 126 M CA -0.055 54.773 55.300 -0.787 0.000 1.007 126 M CB 0.535 32.213 32.600 -1.537 0.000 1.510 126 M HN -0.029 nan 8.290 nan 0.000 0.537 127 A N -0.072 122.578 122.820 -0.283 0.000 2.832 127 A HA -0.241 4.079 4.320 0.000 0.000 0.280 127 A C -0.077 177.625 177.584 0.196 0.000 1.464 127 A CA 0.583 52.685 52.037 0.109 0.000 0.804 127 A CB -2.780 16.326 19.000 0.177 0.000 1.020 127 A HN 0.481 nan 8.150 nan 0.000 0.563 128 F N 0.849 120.891 119.950 0.153 0.000 2.438 128 F HA 0.393 4.920 4.527 0.000 0.000 0.356 128 F C -1.117 174.798 175.800 0.192 0.000 1.099 128 F CA -1.851 56.241 58.000 0.154 0.000 1.185 128 F CB 0.966 40.033 39.000 0.112 0.000 1.115 128 F HN 0.139 nan 8.300 nan 0.000 0.526 129 P HA 0.088 nan 4.420 nan 0.000 0.278 129 P C 0.043 177.543 177.300 0.333 0.000 1.238 129 P CA -0.266 63.014 63.100 0.300 0.000 0.794 129 P CB 1.416 33.244 31.700 0.213 0.000 0.955 130 T N 0.664 115.455 114.554 0.395 0.000 2.857 130 T HA -0.089 4.261 4.350 0.000 0.000 0.266 130 T C 1.733 176.613 174.700 0.300 0.000 1.048 130 T CA 1.773 64.163 62.100 0.484 0.000 1.139 130 T CB -0.899 68.391 68.868 0.702 0.000 0.874 130 T HN 0.467 nan 8.240 nan 0.000 0.455 131 T N 2.726 117.415 114.554 0.226 0.000 2.653 131 T HA -0.156 4.194 4.350 0.000 0.000 0.267 131 T C -0.583 174.186 174.700 0.115 0.000 1.037 131 T CA 1.853 64.035 62.100 0.137 0.000 1.159 131 T CB -1.436 67.483 68.868 0.085 0.000 0.859 131 T HN 0.384 nan 8.240 nan 0.000 0.449 132 P HA -0.064 nan 4.420 nan 0.000 0.216 132 P C 1.637 178.978 177.300 0.069 0.000 1.153 132 P CA 1.268 64.419 63.100 0.085 0.000 0.858 132 P CB -0.244 31.498 31.700 0.070 0.000 0.789 133 T N -0.518 114.069 114.554 0.056 0.000 2.857 133 T HA -0.032 4.318 4.350 0.000 0.000 0.266 133 T C 1.681 176.434 174.700 0.089 0.000 1.048 133 T CA 0.887 62.988 62.100 0.001 0.000 1.139 133 T CB -0.821 67.901 68.868 -0.243 0.000 0.874 133 T HN 0.039 nan 8.240 nan 0.000 0.455 134 L N 0.706 121.970 121.223 0.069 0.000 2.079 134 L HA -0.122 4.218 4.340 0.000 0.000 0.210 134 L C 2.582 179.539 176.870 0.146 0.000 1.081 134 L CA 1.513 56.392 54.840 0.064 0.000 0.752 134 L CB -0.600 41.463 42.059 0.007 0.000 0.896 134 L HN 0.357 nan 8.230 nan 0.000 0.433 135 E N -0.061 120.236 120.200 0.161 0.000 2.150 135 E HA -0.220 4.130 4.350 0.000 0.000 0.193 135 E C 2.106 178.860 176.600 0.256 0.000 0.985 135 E CA 0.723 57.284 56.400 0.267 0.000 0.814 135 E CB -0.053 29.795 29.700 0.247 0.000 0.752 135 E HN 0.242 nan 8.360 nan 0.000 0.466 136 L N -0.046 121.260 121.223 0.140 0.000 1.994 136 L HA -0.150 4.190 4.340 0.000 0.000 0.208 136 L C 1.876 178.718 176.870 -0.047 0.000 1.071 136 L CA 1.680 56.526 54.840 0.009 0.000 0.745 136 L CB -0.299 41.720 42.059 -0.067 0.000 0.892 136 L HN 0.037 nan 8.230 nan 0.000 0.431 137 F N -0.622 119.316 119.950 -0.021 0.000 2.259 137 F HA -0.079 4.448 4.527 0.000 0.000 0.298 137 F C 2.438 178.268 175.800 0.051 0.000 1.088 137 F CA 1.057 59.041 58.000 -0.026 0.000 1.358 137 F CB -0.992 37.953 39.000 -0.093 0.000 1.040 137 F HN 0.158 nan 8.300 nan 0.000 0.505 138 A N 0.005 123.013 122.820 0.313 0.000 1.902 138 A HA -0.077 4.243 4.320 0.000 0.000 0.217 138 A C 2.414 180.278 177.584 0.466 0.000 1.181 138 A CA 1.684 53.951 52.037 0.382 0.000 0.623 138 A CB -1.241 17.968 19.000 0.348 0.000 0.818 138 A HN 0.292 nan 8.150 nan 0.000 0.443 139 A N -0.386 122.669 122.820 0.392 0.000 1.933 139 A HA -0.127 4.193 4.320 0.000 0.000 0.218 139 A C 1.965 179.581 177.584 0.053 0.000 1.175 139 A CA 2.100 54.227 52.037 0.149 0.000 0.628 139 A CB -0.427 18.518 19.000 -0.092 0.000 0.814 139 A HN 0.537 nan 8.150 nan 0.000 0.444 140 E N 0.345 120.540 120.200 -0.009 0.000 2.047 140 E HA -0.119 4.231 4.350 0.000 0.000 0.191 140 E C 1.830 178.397 176.600 -0.056 0.000 0.987 140 E CA 1.331 57.686 56.400 -0.075 0.000 0.799 140 E CB -0.429 29.169 29.700 -0.169 0.000 0.752 140 E HN 0.590 nan 8.360 nan 0.000 0.449 141 L N -0.134 121.050 121.223 -0.066 0.000 2.083 141 L HA -0.131 4.209 4.340 0.000 0.000 0.209 141 L C 2.500 179.285 176.870 -0.141 0.000 1.083 141 L CA 1.141 55.841 54.840 -0.235 0.000 0.752 141 L CB -0.590 41.077 42.059 -0.654 0.000 0.899 141 L HN 0.197 nan 8.230 nan 0.000 0.433 142 A N -0.379 122.498 122.820 0.094 0.000 1.930 142 A HA -0.218 4.102 4.320 0.000 0.000 0.217 142 A C 2.289 179.916 177.584 0.073 0.000 1.175 142 A CA 1.550 53.736 52.037 0.248 0.000 0.627 142 A CB -0.398 18.865 19.000 0.439 0.000 0.815 142 A HN 0.444 nan 8.150 nan 0.000 0.443 143 E N -0.152 120.058 120.200 0.017 0.000 2.072 143 E HA -0.136 4.214 4.350 0.000 0.000 0.191 143 E C 1.928 178.490 176.600 -0.063 0.000 0.985 143 E CA 0.939 57.321 56.400 -0.029 0.000 0.801 143 E CB -0.170 29.501 29.700 -0.049 0.000 0.750 143 E HN 0.625 nan 8.360 nan 0.000 0.452 144 L N 0.689 121.864 121.223 -0.080 0.000 2.046 144 L HA -0.190 4.150 4.340 0.000 0.000 0.208 144 L C 2.631 179.417 176.870 -0.140 0.000 1.077 144 L CA 1.183 55.961 54.840 -0.102 0.000 0.747 144 L CB -0.395 41.603 42.059 -0.101 0.000 0.896 144 L HN 0.084 nan 8.230 nan 0.000 0.432 145 K N 0.903 121.200 120.400 -0.173 0.000 2.063 145 K HA -0.259 4.061 4.320 0.000 0.000 0.208 145 K C 1.901 178.341 176.600 -0.267 0.000 1.048 145 K CA 1.855 57.961 56.287 -0.303 0.000 0.928 145 K CB -0.206 32.014 32.500 -0.466 0.000 0.713 145 K HN 0.332 nan 8.250 nan 0.000 0.442 146 E N -0.104 119.996 120.200 -0.165 0.000 2.072 146 E HA -0.121 4.229 4.350 0.000 0.000 0.191 146 E C 1.964 178.503 176.600 -0.102 0.000 0.985 146 E CA 1.296 57.630 56.400 -0.111 0.000 0.801 146 E CB -0.122 29.549 29.700 -0.048 0.000 0.750 146 E HN 0.424 nan 8.360 nan 0.000 0.452 147 I N 1.007 121.517 120.570 -0.101 0.000 2.226 147 I HA -0.283 3.887 4.170 0.000 0.000 0.245 147 I C 2.392 178.437 176.117 -0.120 0.000 1.100 147 I CA 0.967 62.208 61.300 -0.097 0.000 1.374 147 I CB -0.263 37.682 38.000 -0.092 0.000 1.057 147 I HN 0.213 nan 8.210 nan 0.000 0.413 148 I N 0.020 120.504 120.570 -0.144 0.000 2.208 148 I HA -0.289 3.881 4.170 0.000 0.000 0.245 148 I C 2.682 178.710 176.117 -0.149 0.000 1.097 148 I CA 1.207 62.408 61.300 -0.164 0.000 1.363 148 I CB -0.374 37.520 38.000 -0.178 0.000 1.051 148 I HN 0.166 nan 8.210 nan 0.000 0.413 149 S N 0.388 116.004 115.700 -0.139 0.000 2.356 149 S HA -0.142 4.328 4.470 0.000 0.000 0.223 149 S C 2.107 176.661 174.600 -0.077 0.000 1.032 149 S CA 1.305 59.444 58.200 -0.102 0.000 1.005 149 S CB -0.195 62.952 63.200 -0.089 0.000 0.867 149 S HN 0.218 nan 8.310 nan 0.000 0.449 150 V N 2.638 122.506 119.914 -0.076 0.000 2.343 150 V HA -0.192 3.928 4.120 0.000 0.000 0.247 150 V C 2.240 178.291 176.094 -0.071 0.000 1.051 150 V CA 1.819 64.082 62.300 -0.062 0.000 1.036 150 V CB -0.733 31.055 31.823 -0.058 0.000 0.654 150 V HN 0.580 nan 8.190 nan 0.000 0.451 151 N N 0.296 118.934 118.700 -0.103 0.000 2.171 151 N HA -0.217 4.523 4.740 0.000 0.000 0.184 151 N C 2.074 177.509 175.510 -0.124 0.000 1.021 151 N CA 1.555 54.528 53.050 -0.129 0.000 0.854 151 N CB 0.052 38.421 38.487 -0.196 0.000 0.994 151 N HN 0.779 nan 8.380 nan 0.000 0.426 152 Q N 0.191 119.916 119.800 -0.124 0.000 2.124 152 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 152 Q C 1.674 177.669 176.000 -0.009 0.000 0.977 152 Q CA 1.156 56.924 55.803 -0.057 0.000 0.850 152 Q CB -0.547 28.164 28.738 -0.045 0.000 0.901 152 Q HN 0.339 nan 8.270 nan 0.000 0.429 153 N N 0.837 119.522 118.700 -0.024 0.000 2.188 153 N HA -0.095 4.645 4.740 0.000 0.000 0.184 153 N C 1.746 177.252 175.510 -0.007 0.000 1.018 153 N CA 1.104 54.147 53.050 -0.011 0.000 0.858 153 N CB -0.052 38.425 38.487 -0.017 0.000 0.989 153 N HN 0.417 nan 8.380 nan 0.000 0.426 154 A N 0.966 123.777 122.820 -0.015 0.000 2.070 154 A HA -0.119 4.201 4.320 0.000 0.000 0.220 154 A C 1.893 179.484 177.584 0.012 0.000 1.159 154 A CA 0.946 52.978 52.037 -0.009 0.000 0.656 154 A CB -0.221 18.768 19.000 -0.019 0.000 0.800 154 A HN 0.332 nan 8.150 nan 0.000 0.453 155 Q N -0.153 119.667 119.800 0.034 0.000 2.500 155 Q HA -0.063 4.277 4.340 0.000 0.000 0.213 155 Q C 1.315 177.333 176.000 0.031 0.000 0.974 155 Q CA 1.064 56.903 55.803 0.060 0.000 0.918 155 Q CB -0.254 28.558 28.738 0.123 0.000 0.980 155 Q HN 0.705 nan 8.270 nan 0.000 0.505 156 K N 0.505 120.914 120.400 0.014 0.000 2.365 156 K HA -0.015 4.305 4.320 0.000 0.000 0.197 156 K C 0.545 177.138 176.600 -0.012 0.000 1.042 156 K CA 0.961 57.247 56.287 -0.000 0.000 0.987 156 K CB 0.488 32.985 32.500 -0.004 0.000 0.779 156 K HN 0.166 nan 8.250 nan 0.000 0.484 157 T N -1.764 112.785 114.554 -0.008 0.000 3.504 157 T HA 0.241 4.591 4.350 0.000 0.000 0.286 157 T C -2.202 172.494 174.700 -0.007 0.000 1.530 157 T CA -1.425 60.665 62.100 -0.016 0.000 1.652 157 T CB 1.145 70.001 68.868 -0.019 0.000 0.895 157 T HN -0.124 nan 8.240 nan 0.000 0.674 158 P HA 0.176 nan 4.420 nan 0.000 0.235 158 P C 0.070 177.377 177.300 0.011 0.000 1.177 158 P CA 0.123 63.227 63.100 0.007 0.000 0.785 158 P CB 0.461 32.164 31.700 0.006 0.000 0.885 159 V N 1.503 121.417 119.914 -0.001 0.000 2.656 159 V HA 0.395 4.515 4.120 0.000 0.000 0.307 159 V C -0.258 175.847 176.094 0.018 0.000 1.051 159 V CA -0.833 61.473 62.300 0.011 0.000 0.893 159 V CB 2.851 34.663 31.823 -0.018 0.000 0.999 159 V HN -0.025 nan 8.190 nan 0.000 0.426 160 L N 5.644 126.916 121.223 0.082 0.000 2.381 160 L HA 0.660 5.000 4.340 0.000 0.000 0.274 160 L C -1.360 175.623 176.870 0.188 0.000 0.988 160 L CA -0.468 54.435 54.840 0.106 0.000 0.824 160 L CB 1.776 43.901 42.059 0.111 0.000 1.263 160 L HN 0.616 nan 8.230 nan 0.000 0.410 161 I N 5.131 125.764 120.570 0.105 0.000 2.389 161 I HA 0.431 4.601 4.170 0.000 0.000 0.288 161 I C -0.071 176.117 176.117 0.119 0.000 0.999 161 I CA -0.565 60.791 61.300 0.093 0.000 1.129 161 I CB 1.862 39.869 38.000 0.012 0.000 1.288 161 I HN 0.512 nan 8.210 nan 0.000 0.444 162 R N 5.559 126.170 120.500 0.185 0.000 2.265 162 R HA 0.738 5.078 4.340 0.000 0.000 0.319 162 R C -1.012 175.345 176.300 0.096 0.000 1.006 162 R CA -0.372 55.832 56.100 0.173 0.000 0.880 162 R CB 1.309 31.792 30.300 0.305 0.000 1.077 162 R HN 0.773 nan 8.270 nan 0.000 0.454 163 A N 4.575 127.435 122.820 0.066 0.000 2.466 163 A HA 0.198 4.518 4.320 0.000 0.000 0.291 163 A C -0.211 177.418 177.584 0.075 0.000 1.234 163 A CA -0.919 51.157 52.037 0.065 0.000 0.752 163 A CB 0.700 19.704 19.000 0.007 0.000 1.153 163 A HN 0.982 nan 8.150 nan 0.000 0.458 164 N N 1.299 120.051 118.700 0.087 0.000 2.251 164 N HA -0.022 4.718 4.740 0.000 0.000 0.181 164 N C -0.441 175.114 175.510 0.075 0.000 1.019 164 N CA 0.606 53.699 53.050 0.071 0.000 0.862 164 N CB -0.112 38.412 38.487 0.063 0.000 0.992 164 N HN 0.450 nan 8.380 nan 0.000 0.429 165 D N 0.205 120.665 120.400 0.100 0.000 2.359 165 D HA 0.093 4.733 4.640 0.000 0.000 0.250 165 D C 0.000 176.379 176.300 0.131 0.000 1.264 165 D CA 0.085 54.140 54.000 0.091 0.000 0.911 165 D CB 0.367 41.215 40.800 0.080 0.000 1.056 165 D HN 0.311 nan 8.370 nan 0.000 0.499 166 N N 2.537 121.286 118.700 0.080 0.000 2.166 166 N HA -0.095 4.645 4.740 0.000 0.000 0.222 166 N C 1.091 176.618 175.510 0.028 0.000 1.282 166 N CA -0.174 52.926 53.050 0.083 0.000 0.890 166 N CB 0.371 38.894 38.487 0.060 0.000 1.114 166 N HN 0.138 nan 8.380 nan 0.000 0.494 167 N N 1.167 119.872 118.700 0.008 0.000 2.137 167 N HA -0.171 4.569 4.740 0.000 0.000 0.190 167 N C 1.159 176.641 175.510 -0.048 0.000 1.017 167 N CA 1.441 54.485 53.050 -0.010 0.000 0.859 167 N CB 0.292 38.777 38.487 -0.003 0.000 1.002 167 N HN 0.351 nan 8.380 nan 0.000 0.428 168 Q N 0.059 119.790 119.800 -0.115 0.000 1.909 168 Q HA 0.071 4.411 4.340 0.000 0.000 0.209 168 Q C 0.363 176.215 176.000 -0.247 0.000 0.974 168 Q CA 0.298 55.931 55.803 -0.282 0.000 0.851 168 Q CB -0.715 27.621 28.738 -0.670 0.000 0.904 168 Q HN 0.296 nan 8.270 nan 0.000 0.445 169 L N 0.434 121.501 121.223 -0.260 0.000 2.322 169 L HA 0.324 4.664 4.340 0.000 0.000 0.279 169 L C -0.426 176.566 176.870 0.204 0.000 1.036 169 L CA -0.092 54.740 54.840 -0.014 0.000 0.807 169 L CB 1.838 43.889 42.059 -0.013 0.000 1.226 169 L HN 0.028 nan 8.230 nan 0.000 0.433 170 S N 4.331 120.126 115.700 0.160 0.000 2.438 170 S HA 0.259 4.729 4.470 0.000 0.000 0.293 170 S C 1.092 175.713 174.600 0.034 0.000 1.141 170 S CA -0.623 57.635 58.200 0.097 0.000 1.080 170 S CB 0.281 63.511 63.200 0.050 0.000 0.978 170 S HN 0.810 nan 8.310 nan 0.000 0.479 171 L N 4.371 125.486 121.223 -0.179 0.000 2.046 171 L HA -0.057 4.283 4.340 0.000 0.000 0.208 171 L C 2.286 179.110 176.870 -0.076 0.000 1.077 171 L CA 1.676 56.241 54.840 -0.459 0.000 0.747 171 L CB -0.465 41.231 42.059 -0.605 0.000 0.896 171 L HN 0.667 nan 8.230 nan 0.000 0.432 172 K N -0.158 120.242 120.400 0.000 0.000 2.103 172 K HA -0.215 4.105 4.320 0.000 0.000 0.207 172 K C 2.073 178.729 176.600 0.093 0.000 1.048 172 K CA 1.368 57.699 56.287 0.074 0.000 0.930 172 K CB -0.057 32.457 32.500 0.024 0.000 0.716 172 K HN 0.239 nan 8.250 nan 0.000 0.444 173 Q N -0.026 119.808 119.800 0.056 0.000 2.119 173 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 173 Q C 2.181 178.220 176.000 0.065 0.000 0.972 173 Q CA 1.293 57.134 55.803 0.062 0.000 0.847 173 Q CB -0.462 28.309 28.738 0.055 0.000 0.903 173 Q HN 0.202 nan 8.270 nan 0.000 0.433 174 V N 0.242 120.174 119.914 0.030 0.000 2.332 174 V HA -0.285 3.835 4.120 0.000 0.000 0.248 174 V C 1.950 178.008 176.094 -0.060 0.000 1.055 174 V CA 1.805 64.090 62.300 -0.025 0.000 1.038 174 V CB -0.764 30.989 31.823 -0.115 0.000 0.651 174 V HN 0.305 nan 8.190 nan 0.000 0.450 175 Y N 0.558 120.852 120.300 -0.009 0.000 2.220 175 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 175 Y C 2.442 178.385 175.900 0.072 0.000 1.129 175 Y CA 1.890 59.987 58.100 -0.004 0.000 1.161 175 Y CB -0.519 37.901 38.460 -0.068 0.000 0.997 175 Y HN 0.318 nan 8.280 nan 0.000 0.522 176 N N -0.283 118.536 118.700 0.199 0.000 2.149 176 N HA -0.233 4.507 4.740 0.000 0.000 0.188 176 N C 1.904 177.490 175.510 0.126 0.000 1.019 176 N CA 1.094 54.226 53.050 0.137 0.000 0.857 176 N CB -0.159 38.383 38.487 0.091 0.000 0.997 176 N HN 0.349 nan 8.380 nan 0.000 0.426 177 Q N 0.888 120.759 119.800 0.118 0.000 2.432 177 Q HA -0.119 4.222 4.340 0.000 0.000 0.205 177 Q C -0.228 175.846 176.000 0.123 0.000 0.945 177 Q CA 0.118 55.977 55.803 0.095 0.000 0.924 177 Q CB -0.206 28.576 28.738 0.072 0.000 1.016 177 Q HN 0.389 nan 8.270 nan 0.000 0.503 178 Y N 2.930 123.240 120.300 0.015 0.000 2.865 178 Y HA -0.155 4.395 4.550 0.000 0.000 0.338 178 Y C 0.486 176.396 175.900 0.017 0.000 1.269 178 Y CA 1.042 59.145 58.100 0.005 0.000 1.585 178 Y CB 0.501 38.978 38.460 0.028 0.000 1.224 178 Y HN 0.169 nan 8.280 nan 0.000 0.554 179 E N 3.835 123.769 120.200 -0.442 0.000 2.472 179 E HA 0.159 4.509 4.350 0.000 0.000 0.196 179 E C 1.499 177.731 176.600 -0.614 0.000 1.033 179 E CA 0.445 56.606 56.400 -0.399 0.000 0.886 179 E CB 0.182 29.757 29.700 -0.209 0.000 0.944 179 E HN 1.052 nan 8.360 nan 0.000 0.492 180 G N 2.830 110.813 108.800 -1.362 0.000 2.179 180 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 180 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 180 G C 0.377 175.080 174.900 -0.329 0.000 1.010 180 G CA 0.761 45.331 45.100 -0.884 0.000 0.736 180 G HN 0.585 nan 8.290 nan 0.000 0.513 181 N N -0.480 118.058 118.700 -0.269 0.000 2.203 181 N HA 0.551 5.291 4.740 0.000 0.000 0.207 181 N C 0.521 176.011 175.510 -0.035 0.000 1.130 181 N CA 0.265 53.251 53.050 -0.108 0.000 0.861 181 N CB 0.680 39.111 38.487 -0.094 0.000 1.005 181 N HN 1.215 nan 8.380 nan 0.000 0.507 182 A N 0.818 123.645 122.820 0.012 0.000 2.544 182 A HA 0.464 4.784 4.320 0.000 0.000 0.291 182 A C -2.971 174.730 177.584 0.195 0.000 1.055 182 A CA -0.984 51.102 52.037 0.080 0.000 0.651 182 A CB 0.239 19.271 19.000 0.053 0.000 1.296 182 A HN -0.042 nan 8.150 nan 0.000 0.431 183 P HA 0.285 nan 4.420 nan 0.000 0.266 183 P C -0.293 177.085 177.300 0.129 0.000 1.193 183 P CA -0.142 63.030 63.100 0.121 0.000 0.770 183 P CB 0.335 32.070 31.700 0.058 0.000 0.836 184 V N 4.111 124.011 119.914 -0.024 0.000 2.585 184 V HA 0.024 4.144 4.120 0.000 0.000 0.296 184 V C 0.658 176.705 176.094 -0.079 0.000 1.035 184 V CA 0.660 62.846 62.300 -0.190 0.000 1.084 184 V CB -0.422 31.066 31.823 -0.559 0.000 0.953 184 V HN 0.324 nan 8.190 nan 0.000 0.483 185 I N 5.670 126.229 120.570 -0.020 0.000 2.418 185 I HA 0.358 4.528 4.170 0.000 0.000 0.287 185 I C -0.864 175.311 176.117 0.098 0.000 1.008 185 I CA -0.357 60.964 61.300 0.034 0.000 1.104 185 I CB 1.662 39.689 38.000 0.045 0.000 1.264 185 I HN 0.500 nan 8.210 nan 0.000 0.438 186 F N 7.323 127.228 119.950 -0.075 0.000 2.311 186 F HA 0.722 5.249 4.527 0.000 0.000 0.371 186 F C -0.202 175.594 175.800 -0.007 0.000 1.083 186 F CA -1.115 56.852 58.000 -0.055 0.000 1.113 186 F CB 0.687 39.647 39.000 -0.066 0.000 1.349 186 F HN 0.429 nan 8.300 nan 0.000 0.470 187 A N 4.642 127.382 122.820 -0.134 0.000 2.343 187 A HA 0.730 5.050 4.320 0.000 0.000 0.316 187 A C -1.729 175.774 177.584 -0.136 0.000 1.104 187 A CA -0.476 51.465 52.037 -0.159 0.000 0.768 187 A CB 0.762 19.725 19.000 -0.062 0.000 1.213 187 A HN 0.866 nan 8.150 nan 0.000 0.456 188 H N 0.438 119.344 119.070 -0.274 0.000 3.140 188 H HA 0.235 4.791 4.556 0.000 0.000 0.336 188 H C 0.715 175.947 175.328 -0.160 0.000 1.142 188 H CA 0.127 56.049 56.048 -0.211 0.000 1.308 188 H CB 1.278 30.880 29.762 -0.267 0.000 1.970 188 H HN 0.773 nan 8.280 nan 0.000 0.521 189 E N 2.721 122.600 120.200 -0.536 0.000 2.267 189 E HA -0.119 4.231 4.350 0.000 0.000 0.197 189 E C 1.020 177.536 176.600 -0.140 0.000 0.998 189 E CA 1.205 57.428 56.400 -0.295 0.000 0.830 189 E CB 0.131 29.654 29.700 -0.295 0.000 0.751 189 E HN 0.415 nan 8.360 nan 0.000 0.491 190 A N 1.166 123.987 122.820 0.001 0.000 2.345 190 A HA 0.243 4.563 4.320 0.000 0.000 0.225 190 A C 0.654 178.278 177.584 0.067 0.000 1.243 190 A CA -0.393 51.703 52.037 0.098 0.000 0.875 190 A CB -0.093 19.026 19.000 0.199 0.000 0.929 190 A HN 0.154 nan 8.150 nan 0.000 0.502 191 L N 1.937 123.172 121.223 0.020 0.000 2.385 191 L HA 0.135 4.475 4.340 0.000 0.000 0.281 191 L C -0.038 176.827 176.870 -0.007 0.000 1.106 191 L CA -0.533 54.295 54.840 -0.020 0.000 0.856 191 L CB 0.259 42.252 42.059 -0.110 0.000 1.186 191 L HN 0.353 nan 8.230 nan 0.000 0.453 192 D N 1.490 121.898 120.400 0.012 0.000 2.274 192 D HA 0.020 4.660 4.640 0.000 0.000 0.256 192 D C 0.852 177.160 176.300 0.013 0.000 1.274 192 D CA 0.091 54.099 54.000 0.012 0.000 0.998 192 D CB 0.636 41.448 40.800 0.020 0.000 1.139 192 D HN 0.482 nan 8.370 nan 0.000 0.540 193 S N -0.374 115.333 115.700 0.013 0.000 2.524 193 S HA -0.079 4.391 4.470 0.000 0.000 0.216 193 S C 1.122 175.732 174.600 0.017 0.000 0.987 193 S CA 0.026 58.233 58.200 0.011 0.000 0.909 193 S CB 0.071 63.274 63.200 0.005 0.000 0.781 193 S HN 0.506 nan 8.310 nan 0.000 0.521 194 D N 0.819 121.234 120.400 0.025 0.000 2.369 194 D HA 0.175 4.815 4.640 0.000 0.000 0.211 194 D C 1.421 177.751 176.300 0.050 0.000 1.077 194 D CA 0.142 54.160 54.000 0.031 0.000 0.842 194 D CB -0.082 40.737 40.800 0.032 0.000 0.947 194 D HN 0.171 nan 8.370 nan 0.000 0.509 195 S N -0.301 115.436 115.700 0.061 0.000 2.365 195 S HA -0.069 4.401 4.470 0.000 0.000 0.225 195 S C 0.898 175.575 174.600 0.128 0.000 1.039 195 S CA 0.676 58.937 58.200 0.101 0.000 1.033 195 S CB -0.044 63.220 63.200 0.107 0.000 0.887 195 S HN 0.251 nan 8.310 nan 0.000 0.447 196 I N 0.742 121.376 120.570 0.106 0.000 2.569 196 I HA 0.558 4.728 4.170 0.000 0.000 0.296 196 I C -0.355 175.760 176.117 -0.003 0.000 1.028 196 I CA -0.745 60.603 61.300 0.079 0.000 1.082 196 I CB 1.675 39.749 38.000 0.123 0.000 1.264 196 I HN 0.224 nan 8.210 nan 0.000 0.429 197 E N 4.195 124.359 120.200 -0.059 0.000 2.291 197 E HA 0.537 4.887 4.350 0.000 0.000 0.276 197 E C -2.015 174.360 176.600 -0.374 0.000 0.896 197 E CA -0.424 55.830 56.400 -0.243 0.000 0.774 197 E CB 2.214 31.742 29.700 -0.285 0.000 1.227 197 E HN 0.308 nan 8.360 nan 0.000 0.413 198 V N 5.034 124.693 119.914 -0.425 0.000 2.427 198 V HA 0.523 4.643 4.120 0.000 0.000 0.286 198 V C -0.677 175.122 176.094 -0.493 0.000 1.034 198 V CA -0.391 61.721 62.300 -0.313 0.000 0.893 198 V CB 0.750 32.491 31.823 -0.137 0.000 0.982 198 V HN 0.533 nan 8.190 nan 0.000 0.452 199 F N 2.998 122.944 119.950 -0.007 0.000 2.532 199 F HA 0.560 5.087 4.527 0.000 0.000 0.321 199 F C 0.416 176.209 175.800 -0.012 0.000 1.089 199 F CA -0.986 57.009 58.000 -0.008 0.000 0.926 199 F CB 1.742 40.736 39.000 -0.009 0.000 1.168 199 F HN 0.170 nan 8.300 nan 0.000 0.459 200 K N 1.488 121.991 120.400 0.172 0.000 2.253 200 K HA 0.294 4.614 4.320 0.000 0.000 0.277 200 K C 0.268 176.921 176.600 0.088 0.000 1.053 200 K CA -0.089 56.254 56.287 0.094 0.000 0.892 200 K CB 1.250 33.784 32.500 0.058 0.000 1.102 200 K HN 0.799 nan 8.250 nan 0.000 0.469 201 T N -1.318 113.272 114.554 0.060 0.000 3.331 201 T HA 0.052 4.402 4.350 0.000 0.000 0.282 201 T C 0.063 174.775 174.700 0.020 0.000 1.010 201 T CA -0.824 61.295 62.100 0.032 0.000 0.928 201 T CB -0.252 68.624 68.868 0.015 0.000 1.154 201 T HN 0.446 nan 8.240 nan 0.000 0.516 202 D N 1.472 121.887 120.400 0.025 0.000 2.389 202 D HA 0.391 5.031 4.640 0.000 0.000 0.247 202 D C -0.226 176.087 176.300 0.022 0.000 1.128 202 D CA -0.555 53.460 54.000 0.024 0.000 0.884 202 D CB 1.393 42.209 40.800 0.027 0.000 1.194 202 D HN 0.355 nan 8.370 nan 0.000 0.441 203 A N 3.507 126.341 122.820 0.024 0.000 2.260 203 A HA 0.474 4.795 4.320 0.000 0.000 0.314 203 A C -2.226 175.378 177.584 0.034 0.000 1.257 203 A CA -1.443 50.603 52.037 0.016 0.000 0.871 203 A CB 0.387 19.386 19.000 -0.001 0.000 1.166 203 A HN 0.471 nan 8.150 nan 0.000 0.522 204 P HA -0.137 nan 4.420 nan 0.000 0.261 204 P C -0.841 176.499 177.300 0.068 0.000 1.173 204 P CA 0.681 63.811 63.100 0.050 0.000 0.760 204 P CB 0.063 31.778 31.700 0.026 0.000 0.783 205 Y N 4.162 124.454 120.300 -0.013 0.000 2.531 205 Y HA 0.196 4.746 4.550 0.000 0.000 0.347 205 Y C 1.160 177.049 175.900 -0.017 0.000 1.024 205 Y CA 0.187 58.278 58.100 -0.016 0.000 1.306 205 Y CB 0.353 38.804 38.460 -0.014 0.000 1.149 205 Y HN 0.194 nan 8.280 nan 0.000 0.527 206 V N 2.733 122.466 119.914 -0.302 0.000 3.330 206 V HA 0.094 4.214 4.120 0.000 0.000 0.309 206 V C 1.060 176.968 176.094 -0.311 0.000 1.481 206 V CA 0.200 62.386 62.300 -0.190 0.000 1.068 206 V CB -0.409 31.345 31.823 -0.115 0.000 0.935 206 V HN 0.616 nan 8.190 nan 0.000 0.453 207 V N 3.142 122.634 119.914 -0.703 0.000 2.282 207 V HA -0.294 3.826 4.120 0.000 0.000 0.249 207 V C 2.793 178.777 176.094 -0.182 0.000 1.057 207 V CA 3.079 65.082 62.300 -0.495 0.000 1.032 207 V CB -0.648 30.765 31.823 -0.684 0.000 0.645 207 V HN 0.863 nan 8.190 nan 0.000 0.447 208 D N 0.161 120.554 120.400 -0.012 0.000 2.149 208 D HA -0.228 4.412 4.640 0.000 0.000 0.198 208 D C 1.941 178.249 176.300 0.013 0.000 0.990 208 D CA 1.472 55.514 54.000 0.070 0.000 0.839 208 D CB -0.467 40.429 40.800 0.160 0.000 0.948 208 D HN 0.404 nan 8.370 nan 0.000 0.460 209 K N 0.109 120.507 120.400 -0.003 0.000 2.025 209 K HA 0.042 4.362 4.320 0.000 0.000 0.207 209 K C 2.473 179.053 176.600 -0.034 0.000 1.049 209 K CA 0.633 56.913 56.287 -0.011 0.000 0.933 209 K CB -0.201 32.292 32.500 -0.011 0.000 0.714 209 K HN 0.146 nan 8.250 nan 0.000 0.438 210 L N 1.159 122.342 121.223 -0.066 0.000 2.079 210 L HA -0.254 4.086 4.340 0.000 0.000 0.210 210 L C 2.277 179.109 176.870 -0.063 0.000 1.081 210 L CA 1.274 56.069 54.840 -0.075 0.000 0.752 210 L CB -0.570 41.422 42.059 -0.112 0.000 0.896 210 L HN 0.291 nan 8.230 nan 0.000 0.433 211 N N 0.122 118.785 118.700 -0.061 0.000 2.166 211 N HA -0.168 4.572 4.740 0.000 0.000 0.186 211 N C 1.772 177.268 175.510 -0.023 0.000 1.019 211 N CA 1.390 54.411 53.050 -0.048 0.000 0.856 211 N CB -0.025 38.440 38.487 -0.036 0.000 0.993 211 N HN 0.290 nan 8.380 nan 0.000 0.426 212 A N -0.295 122.519 122.820 -0.010 0.000 1.969 212 A HA -0.153 4.167 4.320 0.000 0.000 0.218 212 A C 2.148 179.738 177.584 0.011 0.000 1.169 212 A CA 1.530 53.571 52.037 0.006 0.000 0.635 212 A CB -0.715 18.291 19.000 0.010 0.000 0.810 212 A HN 0.447 nan 8.150 nan 0.000 0.445 213 Q N 0.255 120.054 119.800 -0.002 0.000 2.083 213 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 213 Q C 1.966 177.975 176.000 0.014 0.000 0.969 213 Q CA 2.195 57.999 55.803 0.003 0.000 0.838 213 Q CB -0.331 28.396 28.738 -0.017 0.000 0.900 213 Q HN 0.631 nan 8.270 nan 0.000 0.436 214 K N -0.362 120.035 120.400 -0.005 0.000 2.103 214 K HA -0.143 4.177 4.320 0.000 0.000 0.207 214 K C 1.585 178.225 176.600 0.067 0.000 1.048 214 K CA 1.492 57.779 56.287 0.000 0.000 0.930 214 K CB -0.036 32.433 32.500 -0.051 0.000 0.716 214 K HN 0.254 nan 8.250 nan 0.000 0.444 215 N N 0.380 119.116 118.700 0.060 0.000 2.244 215 N HA -0.112 4.628 4.740 0.000 0.000 0.183 215 N C 1.586 177.195 175.510 0.166 0.000 1.016 215 N CA 1.184 54.302 53.050 0.114 0.000 0.866 215 N CB -0.171 38.355 38.487 0.065 0.000 0.980 215 N HN 0.273 nan 8.380 nan 0.000 0.430 216 A N 0.776 123.662 122.820 0.109 0.000 1.898 216 A HA -0.049 4.271 4.320 0.000 0.000 0.216 216 A C 2.517 180.184 177.584 0.138 0.000 1.181 216 A CA 1.076 53.175 52.037 0.103 0.000 0.620 216 A CB -0.727 18.311 19.000 0.064 0.000 0.819 216 A HN 0.081 nan 8.150 nan 0.000 0.442 217 V N -1.030 118.973 119.914 0.148 0.000 2.343 217 V HA -0.266 3.854 4.120 0.000 0.000 0.247 217 V C 2.258 178.519 176.094 0.277 0.000 1.051 217 V CA 1.820 64.245 62.300 0.208 0.000 1.036 217 V CB -0.894 31.015 31.823 0.144 0.000 0.654 217 V HN 0.856 nan 8.190 nan 0.000 0.451 218 W N 1.197 122.528 121.300 0.052 0.000 2.338 218 W HA -0.199 4.461 4.660 0.000 0.000 0.304 218 W C 2.240 178.750 176.519 -0.014 0.000 1.212 218 W CA 1.896 59.251 57.345 0.017 0.000 1.264 218 W CB -0.347 29.123 29.460 0.016 0.000 1.142 218 W HN 0.357 nan 8.180 nan 0.000 0.512 219 N N 0.662 119.448 118.700 0.144 0.000 2.309 219 N HA -0.183 4.557 4.740 0.000 0.000 0.182 219 N C 1.635 177.099 175.510 -0.076 0.000 1.018 219 N CA 1.361 54.413 53.050 0.004 0.000 0.876 219 N CB -0.527 38.013 38.487 0.088 0.000 0.972 219 N HN 0.451 nan 8.380 nan 0.000 0.434 220 E N 0.643 120.837 120.200 -0.010 0.000 2.047 220 E HA -0.173 4.177 4.350 0.000 0.000 0.191 220 E C 1.902 178.347 176.600 -0.258 0.000 0.987 220 E CA 0.855 57.253 56.400 -0.003 0.000 0.799 220 E CB 0.058 29.890 29.700 0.219 0.000 0.752 220 E HN 0.075 nan 8.360 nan 0.000 0.449 221 M N 0.276 119.562 119.600 -0.523 0.000 2.065 221 M HA -0.192 4.288 4.480 0.000 0.000 0.259 221 M C 1.976 177.939 176.300 -0.562 0.000 1.069 221 M CA 1.588 56.348 55.300 -0.900 0.000 1.110 221 M CB -0.193 31.875 32.600 -0.887 0.000 1.328 221 M HN 0.114 nan 8.290 nan 0.000 0.405 222 M N -0.819 118.428 119.600 -0.589 0.000 2.108 222 M HA -0.162 4.318 4.480 0.000 0.000 0.261 222 M C 2.115 178.268 176.300 -0.246 0.000 1.066 222 M CA 1.970 56.991 55.300 -0.465 0.000 1.107 222 M CB -2.139 30.192 32.600 -0.448 0.000 1.356 222 M HN 0.303 nan 8.290 nan 0.000 0.406 223 T N 0.441 114.896 114.554 -0.166 0.000 2.788 223 T HA -0.145 4.205 4.350 0.000 0.000 0.268 223 T C 1.564 176.255 174.700 -0.015 0.000 1.044 223 T CA 1.103 63.158 62.100 -0.076 0.000 1.139 223 T CB -0.478 68.371 68.868 -0.031 0.000 0.867 223 T HN 0.319 nan 8.240 nan 0.000 0.454 224 F N 1.581 121.430 119.950 -0.168 0.000 2.161 224 F HA 0.018 4.545 4.527 0.000 0.000 0.300 224 F C 1.598 177.426 175.800 0.046 0.000 1.089 224 F CA 1.165 59.117 58.000 -0.080 0.000 1.282 224 F CB -0.285 38.600 39.000 -0.192 0.000 1.010 224 F HN 0.067 nan 8.300 nan 0.000 0.485 225 L N -0.251 120.992 121.223 0.033 0.000 2.591 225 L HA 0.235 4.575 4.340 0.000 0.000 0.228 225 L C 1.653 178.442 176.870 -0.135 0.000 1.133 225 L CA 0.571 55.362 54.840 -0.081 0.000 0.880 225 L CB -0.882 41.069 42.059 -0.180 0.000 1.033 225 L HN 0.407 nan 8.230 nan 0.000 0.450 226 G N 1.042 109.774 108.800 -0.113 0.000 2.143 226 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 226 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 226 G C 0.179 174.928 174.900 -0.252 0.000 0.991 226 G CA -0.020 44.983 45.100 -0.161 0.000 0.689 226 G HN 0.317 nan 8.290 nan 0.000 0.522 227 I N -0.381 120.047 120.570 -0.237 0.000 2.488 227 I HA 0.582 4.752 4.170 0.000 0.000 0.299 227 I C 0.701 176.698 176.117 -0.200 0.000 0.984 227 I CA -0.289 60.857 61.300 -0.257 0.000 1.250 227 I CB 1.730 39.560 38.000 -0.284 0.000 1.389 227 I HN 0.420 nan 8.210 nan 0.000 0.488 248 E N 2.111 122.310 120.200 -0.002 0.000 2.033 248 E HA -0.303 4.048 4.350 0.000 0.000 0.199 248 E C 1.256 177.856 176.600 0.001 0.000 1.011 248 E CA 1.607 58.008 56.400 0.002 0.000 0.815 248 E CB 0.163 29.866 29.700 0.005 0.000 0.755 248 E HN 0.628 nan 8.360 nan 0.000 0.451 249 Q N 0.073 119.873 119.800 -0.000 0.000 2.045 249 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 249 Q C 2.435 178.429 176.000 -0.010 0.000 0.991 249 Q CA 2.081 57.884 55.803 0.000 0.000 0.851 249 Q CB -0.218 28.522 28.738 0.004 0.000 0.911 249 Q HN 0.473 nan 8.270 nan 0.000 0.418 250 I N 0.260 120.816 120.570 -0.024 0.000 2.179 250 I HA -0.264 3.906 4.170 0.000 0.000 0.242 250 I C 2.385 178.465 176.117 -0.060 0.000 1.088 250 I CA 1.231 62.501 61.300 -0.051 0.000 1.357 250 I CB -0.328 37.632 38.000 -0.068 0.000 1.051 250 I HN 0.099 nan 8.210 nan 0.000 0.409 251 E N 0.182 120.353 120.200 -0.047 0.000 2.110 251 E HA -0.169 4.181 4.350 0.000 0.000 0.193 251 E C 2.299 178.926 176.600 0.044 0.000 0.988 251 E CA 1.299 57.682 56.400 -0.028 0.000 0.804 251 E CB -0.460 29.238 29.700 -0.003 0.000 0.745 251 E HN 0.496 nan 8.360 nan 0.000 0.458 252 S N 0.475 116.194 115.700 0.032 0.000 2.383 252 S HA -0.118 4.352 4.470 0.000 0.000 0.227 252 S C 2.199 176.825 174.600 0.043 0.000 1.026 252 S CA 1.157 59.381 58.200 0.041 0.000 0.981 252 S CB -0.218 62.992 63.200 0.018 0.000 0.818 252 S HN 0.371 nan 8.310 nan 0.000 0.472 253 S N 0.993 116.706 115.700 0.023 0.000 2.383 253 S HA -0.016 4.454 4.470 0.000 0.000 0.227 253 S C 2.155 176.827 174.600 0.120 0.000 1.026 253 S CA 1.015 59.215 58.200 -0.000 0.000 0.981 253 S CB -0.704 62.474 63.200 -0.037 0.000 0.818 253 S HN 0.640 nan 8.310 nan 0.000 0.472 254 G N 1.359 110.266 108.800 0.179 0.000 2.402 254 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 254 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 254 G C 1.441 176.733 174.900 0.653 0.000 1.162 254 G CA 1.352 46.715 45.100 0.437 0.000 0.777 254 G HN 0.457 nan 8.290 nan 0.000 0.539 255 T N 1.020 115.829 114.554 0.424 0.000 2.737 255 T HA -0.166 4.184 4.350 0.000 0.000 0.269 255 T C 2.493 177.284 174.700 0.150 0.000 1.040 255 T CA 1.263 63.526 62.100 0.272 0.000 1.142 255 T CB -0.339 68.616 68.868 0.145 0.000 0.861 255 T HN 0.047 nan 8.240 nan 0.000 0.456 256 V N 0.493 120.456 119.914 0.082 0.000 2.370 256 V HA -0.211 3.909 4.120 0.000 0.000 0.252 256 V C 1.995 178.012 176.094 -0.129 0.000 1.068 256 V CA 1.839 64.083 62.300 -0.093 0.000 1.061 256 V CB -0.645 31.022 31.823 -0.261 0.000 0.656 256 V HN 0.491 nan 8.190 nan 0.000 0.455 257 F N -1.744 118.254 119.950 0.079 0.000 2.262 257 F HA 0.043 4.570 4.527 0.000 0.000 0.292 257 F C 2.111 177.772 175.800 -0.231 0.000 1.081 257 F CA 0.981 59.003 58.000 0.036 0.000 1.355 257 F CB -0.271 38.946 39.000 0.363 0.000 1.069 257 F HN -0.013 nan 8.300 nan 0.000 0.506 258 L N 1.138 122.397 121.223 0.059 0.000 2.017 258 L HA -0.259 4.081 4.340 0.000 0.000 0.208 258 L C 2.478 179.196 176.870 -0.255 0.000 1.073 258 L CA 1.918 56.564 54.840 -0.323 0.000 0.745 258 L CB -0.497 41.404 42.059 -0.263 0.000 0.894 258 L HN 0.200 nan 8.230 nan 0.000 0.432 259 K N -0.189 120.143 120.400 -0.113 0.000 2.032 259 K HA -0.207 4.113 4.320 0.000 0.000 0.209 259 K C 2.028 178.569 176.600 -0.099 0.000 1.048 259 K CA 1.985 58.214 56.287 -0.097 0.000 0.927 259 K CB -0.851 31.615 32.500 -0.057 0.000 0.712 259 K HN 0.344 nan 8.250 nan 0.000 0.441 260 S N 0.646 116.294 115.700 -0.087 0.000 2.382 260 S HA -0.149 4.321 4.470 0.000 0.000 0.228 260 S C 2.199 176.785 174.600 -0.023 0.000 1.027 260 S CA 0.920 59.099 58.200 -0.035 0.000 0.991 260 S CB -0.285 62.914 63.200 -0.002 0.000 0.823 260 S HN 0.411 nan 8.310 nan 0.000 0.469 261 R N 0.921 121.344 120.500 -0.129 0.000 2.075 261 R HA 0.037 4.377 4.340 0.000 0.000 0.232 261 R C 2.674 178.880 176.300 -0.156 0.000 1.126 261 R CA 1.734 57.746 56.100 -0.147 0.000 0.963 261 R CB -0.260 29.763 30.300 -0.462 0.000 0.858 261 R HN 0.634 nan 8.270 nan 0.000 0.435 262 E N 0.366 120.440 120.200 -0.211 0.000 2.051 262 E HA -0.223 4.127 4.350 0.000 0.000 0.192 262 E C 1.891 178.452 176.600 -0.066 0.000 0.991 262 E CA 1.290 57.592 56.400 -0.163 0.000 0.799 262 E CB -0.011 29.598 29.700 -0.152 0.000 0.748 262 E HN 0.425 nan 8.360 nan 0.000 0.449 263 E N 0.740 120.917 120.200 -0.038 0.000 2.038 263 E HA -0.223 4.128 4.350 0.000 0.000 0.195 263 E C 2.109 178.736 176.600 0.045 0.000 1.000 263 E CA 1.176 57.578 56.400 0.004 0.000 0.803 263 E CB -0.185 29.519 29.700 0.006 0.000 0.750 263 E HN 0.232 nan 8.360 nan 0.000 0.448 264 A N 0.736 123.599 122.820 0.073 0.000 1.972 264 A HA -0.205 4.115 4.320 0.000 0.000 0.219 264 A C 2.363 179.992 177.584 0.075 0.000 1.169 264 A CA 1.295 53.396 52.037 0.106 0.000 0.635 264 A CB -1.008 18.076 19.000 0.140 0.000 0.810 264 A HN 0.509 nan 8.150 nan 0.000 0.446 265 C N -0.177 119.164 119.300 0.068 0.000 2.422 265 C HA -0.086 4.374 4.460 0.000 0.000 0.279 265 C C 2.457 177.461 174.990 0.023 0.000 1.305 265 C CA 1.473 60.526 59.018 0.059 0.000 1.757 265 C CB -1.274 26.475 27.740 0.014 0.000 1.962 265 C HN 0.685 nan 8.230 nan 0.000 0.499 266 E N 0.079 120.298 120.200 0.031 0.000 2.107 266 E HA -0.143 4.207 4.350 0.000 0.000 0.191 266 E C 2.268 178.917 176.600 0.082 0.000 0.982 266 E CA 0.939 57.365 56.400 0.043 0.000 0.809 266 E CB -0.036 29.690 29.700 0.043 0.000 0.756 266 E HN 0.654 nan 8.360 nan 0.000 0.459 267 K N 0.600 121.075 120.400 0.125 0.000 2.057 267 K HA -0.111 4.209 4.320 0.000 0.000 0.207 267 K C 2.178 178.840 176.600 0.102 0.000 1.049 267 K CA 0.988 57.424 56.287 0.249 0.000 0.931 267 K CB -0.114 32.564 32.500 0.298 0.000 0.714 267 K HN 0.126 nan 8.250 nan 0.000 0.440 268 I N 1.599 122.187 120.570 0.031 0.000 2.163 268 I HA -0.321 3.849 4.170 0.000 0.000 0.243 268 I C 1.809 177.934 176.117 0.013 0.000 1.085 268 I CA 1.482 62.768 61.300 -0.023 0.000 1.347 268 I CB -0.434 37.429 38.000 -0.227 0.000 1.044 268 I HN 0.282 nan 8.210 nan 0.000 0.408 269 N N 0.067 118.773 118.700 0.009 0.000 2.244 269 N HA -0.168 4.572 4.740 0.000 0.000 0.183 269 N C 1.632 177.149 175.510 0.011 0.000 1.016 269 N CA 0.877 53.943 53.050 0.027 0.000 0.866 269 N CB 0.076 38.576 38.487 0.021 0.000 0.980 269 N HN 0.458 nan 8.380 nan 0.000 0.430 270 E N 0.834 121.023 120.200 -0.019 0.000 2.021 270 E HA -0.121 4.229 4.350 0.000 0.000 0.189 270 E C 1.955 178.441 176.600 -0.190 0.000 0.980 270 E CA 0.517 56.883 56.400 -0.056 0.000 0.803 270 E CB -0.139 29.565 29.700 0.007 0.000 0.766 270 E HN 0.139 nan 8.360 nan 0.000 0.449 271 L N 0.327 121.298 121.223 -0.420 0.000 2.043 271 L HA -0.207 4.133 4.340 0.000 0.000 0.212 271 L C 1.425 178.067 176.870 -0.379 0.000 1.075 271 L CA 1.777 56.206 54.840 -0.686 0.000 0.752 271 L CB -0.176 41.243 42.059 -1.068 0.000 0.891 271 L HN 0.149 nan 8.230 nan 0.000 0.432 272 Y N -0.542 119.747 120.300 -0.018 0.000 2.467 272 Y HA 0.472 5.022 4.550 0.000 0.000 0.250 272 Y C 1.637 177.573 175.900 0.060 0.000 1.155 272 Y CA -0.463 57.684 58.100 0.077 0.000 1.249 272 Y CB -0.346 38.258 38.460 0.240 0.000 1.146 272 Y HN 0.162 nan 8.280 nan 0.000 0.524 273 G N 1.275 110.155 108.800 0.133 0.000 2.305 273 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 273 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 273 G C 0.019 174.979 174.900 0.099 0.000 1.036 273 G CA 0.436 45.589 45.100 0.088 0.000 0.887 273 G HN 0.323 nan 8.290 nan 0.000 0.505 274 L N -1.237 120.050 121.223 0.107 0.000 2.635 274 L HA 0.544 4.884 4.340 0.000 0.000 0.250 274 L C 1.346 178.240 176.870 0.040 0.000 1.117 274 L CA -0.777 54.105 54.840 0.071 0.000 0.834 274 L CB 0.901 42.990 42.059 0.049 0.000 1.544 274 L HN 0.215 nan 8.230 nan 0.000 0.511 275 N N -0.023 118.693 118.700 0.027 0.000 2.598 275 N HA 0.146 4.886 4.740 0.000 0.000 0.295 275 N C -0.975 174.550 175.510 0.026 0.000 1.729 275 N CA -0.168 52.897 53.050 0.023 0.000 0.877 275 N CB 1.101 39.602 38.487 0.023 0.000 1.405 275 N HN 0.348 nan 8.380 nan 0.000 0.491 276 V N -0.505 119.426 119.914 0.027 0.000 2.775 276 V HA 0.571 4.691 4.120 0.000 0.000 0.299 276 V C -0.468 175.666 176.094 0.067 0.000 1.062 276 V CA 0.025 62.365 62.300 0.066 0.000 1.063 276 V CB 1.437 33.302 31.823 0.070 0.000 0.994 276 V HN 0.031 nan 8.190 nan 0.000 0.483 277 K N 3.275 123.722 120.400 0.078 0.000 2.502 277 K HA 0.733 5.053 4.320 0.000 0.000 0.257 277 K C -1.312 175.187 176.600 -0.168 0.000 0.938 277 K CA -0.497 55.770 56.287 -0.034 0.000 0.819 277 K CB 2.268 34.747 32.500 -0.035 0.000 1.333 277 K HN 0.804 nan 8.250 nan 0.000 0.434 278 V N 0.478 120.151 119.914 -0.401 0.000 2.680 278 V HA 0.718 4.838 4.120 0.000 0.000 0.309 278 V C -0.384 175.461 176.094 -0.415 0.000 1.052 278 V CA -0.992 60.879 62.300 -0.715 0.000 0.908 278 V CB 1.732 32.812 31.823 -1.238 0.000 1.001 278 V HN 0.836 nan 8.190 nan 0.000 0.431 279 K N 1.741 121.957 120.400 -0.307 0.000 2.578 279 K HA 0.622 4.942 4.320 0.000 0.000 0.287 279 K C -1.432 175.128 176.600 -0.066 0.000 1.010 279 K CA -0.930 55.248 56.287 -0.181 0.000 0.889 279 K CB 1.463 33.914 32.500 -0.082 0.000 1.514 279 K HN 0.315 nan 8.250 nan 0.000 0.424 280 F N 2.059 122.043 119.950 0.058 0.000 2.543 280 F HA 0.137 4.664 4.527 0.000 0.000 0.375 280 F C 2.135 177.909 175.800 -0.044 0.000 1.075 280 F CA -0.157 57.812 58.000 -0.052 0.000 1.225 280 F CB 1.014 39.977 39.000 -0.061 0.000 1.099 280 F HN 0.713 nan 8.300 nan 0.000 0.561 281 R N 3.368 123.947 120.500 0.131 0.000 2.083 281 R HA -0.227 4.113 4.340 0.000 0.000 0.237 281 R C 0.421 176.789 176.300 0.113 0.000 1.137 281 R CA 1.304 57.467 56.100 0.105 0.000 0.951 281 R CB -0.374 29.983 30.300 0.094 0.000 0.851 281 R HN 0.627 nan 8.270 nan 0.000 0.434 282 Y N 1.980 122.290 120.300 0.016 0.000 2.585 282 Y HA 0.146 4.696 4.550 0.000 0.000 0.354 282 Y C -1.241 174.662 175.900 0.006 0.000 1.024 282 Y CA -0.982 57.113 58.100 -0.009 0.000 1.321 282 Y CB 0.414 38.838 38.460 -0.059 0.000 1.151 282 Y HN 0.116 nan 8.280 nan 0.000 0.525 283 D N 6.888 127.056 120.400 -0.386 0.000 2.434 283 D HA 0.066 4.706 4.640 0.000 0.000 0.275 283 D C -0.750 175.301 176.300 -0.416 0.000 1.172 283 D CA -0.654 53.176 54.000 -0.285 0.000 0.916 283 D CB -0.020 40.723 40.800 -0.095 0.000 1.041 283 D HN 0.524 nan 8.370 nan 0.000 0.501 284 I N 4.188 124.400 120.570 -0.597 0.000 3.051 284 I HA 0.132 4.302 4.170 0.000 0.000 0.290 284 I C -0.948 175.059 176.117 -0.184 0.000 1.166 284 I CA 0.651 61.710 61.300 -0.402 0.000 1.479 284 I CB -0.562 37.296 38.000 -0.236 0.000 1.505 284 I HN 0.190 nan 8.210 nan 0.000 0.654 285 V N 0.000 119.823 119.914 -0.151 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 285 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556