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 3adt_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDXX XXXXXXXXXX XXXEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 203 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N -0.252 120.968 121.223 -0.005 0.000 4.058 204 L HA 0.726 5.066 4.340 -0.001 0.000 0.252 204 L C -0.472 176.396 176.870 -0.003 0.000 1.030 204 L CA 0.779 55.616 54.840 -0.005 0.000 1.351 204 L CB -0.938 41.118 42.059 -0.005 0.000 1.996 204 L HN 1.456 nan 8.230 nan 0.000 0.692 205 N N 1.869 120.567 118.700 -0.003 0.000 2.476 205 N HA 0.912 5.651 4.740 -0.001 0.000 0.287 205 N C -0.239 175.271 175.510 -0.001 0.000 1.262 205 N CA -0.118 52.931 53.050 -0.002 0.000 0.980 205 N CB 0.017 38.503 38.487 -0.002 0.000 1.163 205 N HN 1.367 nan 8.380 nan 0.000 0.592 206 P HA -0.267 nan 4.420 nan 0.000 0.216 206 P C 1.275 178.576 177.300 0.001 0.000 1.154 206 P CA 2.459 65.560 63.100 0.001 0.000 0.865 206 P CB -0.674 31.026 31.700 0.001 0.000 0.789 207 E N 0.696 120.896 120.200 0.000 0.000 2.020 207 E HA -0.299 4.051 4.350 -0.001 0.000 0.229 207 E C 2.243 178.842 176.600 -0.001 0.000 1.022 207 E CA 2.358 58.757 56.400 -0.001 0.000 0.903 207 E CB -1.548 28.151 29.700 -0.003 0.000 0.812 207 E HN 0.474 nan 8.360 nan 0.000 0.529 208 S N 2.011 117.708 115.700 -0.004 0.000 2.372 208 S HA -0.253 4.217 4.470 -0.001 0.000 0.227 208 S C 2.411 177.012 174.600 0.001 0.000 1.044 208 S CA 1.622 59.819 58.200 -0.006 0.000 1.050 208 S CB -1.005 62.188 63.200 -0.010 0.000 0.901 208 S HN 0.620 nan 8.310 nan 0.000 0.447 209 A N 2.384 125.206 122.820 0.003 0.000 1.940 209 A HA -0.261 4.059 4.320 -0.001 0.000 0.221 209 A C 2.040 179.632 177.584 0.012 0.000 1.190 209 A CA 2.106 54.148 52.037 0.008 0.000 0.647 209 A CB -1.063 17.941 19.000 0.006 0.000 0.821 209 A HN 0.587 nan 8.150 nan 0.000 0.457 210 D N -0.420 119.986 120.400 0.011 0.000 2.149 210 D HA -0.048 4.591 4.640 -0.001 0.000 0.201 210 D C 1.968 178.281 176.300 0.022 0.000 0.972 210 D CA 0.963 54.971 54.000 0.014 0.000 0.835 210 D CB -0.201 40.604 40.800 0.009 0.000 0.966 210 D HN 0.488 nan 8.370 nan 0.000 0.476 211 L N 0.569 121.803 121.223 0.018 0.000 2.141 211 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 211 L C 2.502 179.392 176.870 0.033 0.000 1.094 211 L CA 0.698 55.552 54.840 0.023 0.000 0.763 211 L CB -0.120 41.943 42.059 0.007 0.000 0.908 211 L HN -0.105 nan 8.230 nan 0.000 0.437 212 R N 0.167 120.683 120.500 0.027 0.000 2.090 212 R HA 0.001 4.340 4.340 -0.001 0.000 0.228 212 R C 2.329 178.663 176.300 0.056 0.000 1.110 212 R CA 1.287 57.407 56.100 0.034 0.000 0.973 212 R CB -0.851 29.463 30.300 0.022 0.000 0.869 212 R HN 0.299 nan 8.270 nan 0.000 0.440 213 A N 1.207 124.059 122.820 0.053 0.000 1.940 213 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 213 A C 2.160 179.807 177.584 0.104 0.000 1.176 213 A CA 1.197 53.274 52.037 0.067 0.000 0.631 213 A CB -0.462 18.563 19.000 0.041 0.000 0.814 213 A HN 0.220 nan 8.150 nan 0.000 0.446 214 L N -0.556 120.725 121.223 0.096 0.000 2.109 214 L HA 0.056 4.395 4.340 -0.001 0.000 0.207 214 L C 2.639 179.609 176.870 0.167 0.000 1.086 214 L CA 1.915 56.838 54.840 0.137 0.000 0.760 214 L CB -0.759 41.360 42.059 0.099 0.000 0.910 214 L HN 0.327 nan 8.230 nan 0.000 0.437 215 A N -0.272 122.621 122.820 0.121 0.000 1.865 215 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 215 A C 2.336 180.016 177.584 0.159 0.000 1.191 215 A CA 2.119 54.225 52.037 0.115 0.000 0.623 215 A CB -0.572 18.467 19.000 0.064 0.000 0.826 215 A HN 0.478 nan 8.150 nan 0.000 0.444 216 K N -1.494 118.999 120.400 0.157 0.000 2.020 216 K HA -0.250 4.070 4.320 -0.001 0.000 0.212 216 K C 2.131 178.862 176.600 0.217 0.000 1.050 216 K CA 1.870 58.275 56.287 0.197 0.000 0.929 216 K CB -0.450 32.142 32.500 0.154 0.000 0.714 216 K HN 0.729 nan 8.250 nan 0.000 0.443 217 H N 1.150 120.291 119.070 0.118 0.000 2.289 217 H HA -0.125 4.431 4.556 -0.001 0.000 0.296 217 H C 1.828 177.235 175.328 0.133 0.000 1.091 217 H CA 1.920 58.027 56.048 0.098 0.000 1.274 217 H CB -0.353 29.448 29.762 0.064 0.000 1.364 217 H HN 0.069 nan 8.280 nan 0.000 0.490 218 L N -1.090 120.127 121.223 -0.009 0.000 2.056 218 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 218 L C 2.345 179.349 176.870 0.224 0.000 1.078 218 L CA 1.362 56.228 54.840 0.043 0.000 0.749 218 L CB -0.677 41.496 42.059 0.191 0.000 0.901 218 L HN 0.314 nan 8.230 nan 0.000 0.433 219 Y N 1.199 121.547 120.300 0.081 0.000 2.165 219 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 219 Y C 2.212 178.204 175.900 0.153 0.000 1.155 219 Y CA 1.814 59.964 58.100 0.082 0.000 1.164 219 Y CB -0.469 38.015 38.460 0.040 0.000 0.978 219 Y HN 0.231 nan 8.280 nan 0.000 0.513 220 D N -1.019 119.366 120.400 -0.026 0.000 2.117 220 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 220 D C 2.236 178.494 176.300 -0.071 0.000 0.987 220 D CA 1.829 55.761 54.000 -0.114 0.000 0.829 220 D CB -0.044 40.742 40.800 -0.023 0.000 0.961 220 D HN 0.351 nan 8.370 nan 0.000 0.460 221 S N -1.017 114.661 115.700 -0.036 0.000 2.383 221 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 221 S C 1.717 176.401 174.600 0.140 0.000 1.026 221 S CA 0.635 58.837 58.200 0.004 0.000 0.981 221 S CB -0.534 62.615 63.200 -0.084 0.000 0.818 221 S HN 0.424 nan 8.310 nan 0.000 0.472 222 Y N 2.531 122.920 120.300 0.148 0.000 2.097 222 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 222 Y C 2.016 177.928 175.900 0.020 0.000 1.152 222 Y CA 1.424 59.595 58.100 0.118 0.000 1.136 222 Y CB -0.335 38.217 38.460 0.153 0.000 0.975 222 Y HN 0.087 nan 8.280 nan 0.000 0.498 223 I N 0.969 121.591 120.570 0.087 0.000 2.163 223 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 223 I C 2.099 178.147 176.117 -0.115 0.000 1.085 223 I CA 1.775 63.041 61.300 -0.058 0.000 1.347 223 I CB -1.298 36.589 38.000 -0.188 0.000 1.044 223 I HN 0.323 nan 8.210 nan 0.000 0.408 224 K N 0.148 120.477 120.400 -0.119 0.000 2.362 224 K HA -0.040 4.279 4.320 -0.001 0.000 0.200 224 K C 2.013 178.485 176.600 -0.213 0.000 1.046 224 K CA 1.093 57.301 56.287 -0.131 0.000 0.952 224 K CB 0.001 32.444 32.500 -0.096 0.000 0.753 224 K HN 0.199 nan 8.250 nan 0.000 0.466 225 S N -0.152 115.324 115.700 -0.373 0.000 2.497 225 S HA 0.161 4.631 4.470 -0.001 0.000 0.218 225 S C -0.154 173.925 174.600 -0.869 0.000 1.023 225 S CA 0.023 57.832 58.200 -0.652 0.000 0.913 225 S CB 0.282 62.956 63.200 -0.877 0.000 0.800 225 S HN 0.050 nan 8.310 nan 0.000 0.505 226 F N 1.541 121.328 119.950 -0.272 0.000 2.403 226 F HA 0.439 4.966 4.527 -0.001 0.000 0.355 226 F C -2.104 173.568 175.800 -0.213 0.000 1.119 226 F CA -2.559 55.261 58.000 -0.300 0.000 1.007 226 F CB 0.971 39.651 39.000 -0.535 0.000 1.194 226 F HN -0.120 nan 8.300 nan 0.000 0.443 227 P HA -0.132 nan 4.420 nan 0.000 0.218 227 P C 0.118 177.430 177.300 0.021 0.000 1.148 227 P CA 1.024 64.125 63.100 0.001 0.000 0.822 227 P CB 0.410 32.112 31.700 0.003 0.000 0.784 228 L N 0.525 121.767 121.223 0.032 0.000 2.387 228 L HA 0.284 4.624 4.340 -0.001 0.000 0.259 228 L C 0.342 177.232 176.870 0.033 0.000 1.050 228 L CA -0.643 54.219 54.840 0.037 0.000 0.922 228 L CB -0.329 41.755 42.059 0.041 0.000 1.280 228 L HN -0.109 nan 8.230 nan 0.000 0.449 229 T N -0.859 113.731 114.554 0.061 0.000 2.748 229 T HA 0.089 4.438 4.350 -0.001 0.000 0.304 229 T C 1.153 175.936 174.700 0.137 0.000 1.041 229 T CA -0.096 62.079 62.100 0.126 0.000 1.033 229 T CB 0.769 69.761 68.868 0.207 0.000 0.995 229 T HN 0.581 nan 8.240 nan 0.000 0.536 230 K N 0.191 120.704 120.400 0.189 0.000 2.148 230 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 230 K C 2.456 179.131 176.600 0.125 0.000 1.050 230 K CA 0.965 57.341 56.287 0.149 0.000 0.942 230 K CB -0.778 31.818 32.500 0.160 0.000 0.724 230 K HN 0.721 nan 8.250 nan 0.000 0.446 231 A N 1.794 124.698 122.820 0.139 0.000 1.883 231 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 231 A C 2.056 179.694 177.584 0.089 0.000 1.186 231 A CA 1.885 53.987 52.037 0.109 0.000 0.624 231 A CB -0.477 18.599 19.000 0.126 0.000 0.822 231 A HN 0.373 nan 8.150 nan 0.000 0.444 232 K N -0.485 119.971 120.400 0.093 0.000 2.057 232 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 232 K C 2.178 178.823 176.600 0.074 0.000 1.050 232 K CA 1.086 57.418 56.287 0.075 0.000 0.935 232 K CB -0.339 32.204 32.500 0.070 0.000 0.715 232 K HN 0.345 nan 8.250 nan 0.000 0.439 233 A N 1.922 124.793 122.820 0.086 0.000 1.892 233 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 233 A C 2.058 179.694 177.584 0.087 0.000 1.188 233 A CA 1.490 53.583 52.037 0.093 0.000 0.631 233 A CB -0.492 18.570 19.000 0.102 0.000 0.822 233 A HN 0.292 nan 8.150 nan 0.000 0.447 234 R N -0.688 119.859 120.500 0.078 0.000 2.189 234 R HA 0.042 4.382 4.340 -0.001 0.000 0.218 234 R C 2.304 178.629 176.300 0.042 0.000 1.074 234 R CA 1.047 57.183 56.100 0.061 0.000 0.991 234 R CB -0.550 29.785 30.300 0.057 0.000 0.883 234 R HN 0.539 nan 8.270 nan 0.000 0.457 235 A N 1.338 124.185 122.820 0.044 0.000 1.929 235 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 235 A C 2.161 179.759 177.584 0.023 0.000 1.176 235 A CA 0.803 52.859 52.037 0.032 0.000 0.628 235 A CB -0.272 18.750 19.000 0.037 0.000 0.816 235 A HN 0.122 nan 8.150 nan 0.000 0.444 236 I N -0.546 120.045 120.570 0.034 0.000 2.286 236 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 236 I C 2.298 178.412 176.117 -0.005 0.000 1.104 236 I CA 0.940 62.257 61.300 0.027 0.000 1.397 236 I CB -0.303 37.731 38.000 0.056 0.000 1.072 236 I HN 0.259 nan 8.210 nan 0.000 0.417 237 L N 0.432 121.657 121.223 0.003 0.000 2.109 237 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 237 L C 2.719 179.546 176.870 -0.070 0.000 1.086 237 L CA 1.802 56.614 54.840 -0.047 0.000 0.760 237 L CB -0.765 41.307 42.059 0.020 0.000 0.910 237 L HN 0.409 nan 8.230 nan 0.000 0.437 238 T N -3.620 110.915 114.554 -0.032 0.000 3.085 238 T HA 0.078 4.427 4.350 -0.001 0.000 0.263 238 T C 1.490 176.163 174.700 -0.044 0.000 1.127 238 T CA 0.571 62.650 62.100 -0.035 0.000 1.103 238 T CB 0.063 68.922 68.868 -0.014 0.000 0.921 238 T HN 0.482 nan 8.240 nan 0.000 0.510 239 G N 2.713 111.486 108.800 -0.045 0.000 2.143 239 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.248 239 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.248 239 G C 0.287 175.172 174.900 -0.025 0.000 0.991 239 G CA 0.225 45.299 45.100 -0.044 0.000 0.689 239 G HN 0.896 nan 8.290 nan 0.000 0.522 240 K N 0.397 120.788 120.400 -0.015 0.000 3.358 240 K HA 0.392 4.711 4.320 -0.001 0.000 0.297 240 K C 0.532 177.131 176.600 -0.002 0.000 1.064 240 K CA 0.607 56.890 56.287 -0.007 0.000 1.144 240 K CB -0.643 31.856 32.500 -0.001 0.000 1.289 240 K HN 0.708 nan 8.250 nan 0.000 0.372 241 T N -3.840 110.711 114.554 -0.005 0.000 2.693 241 T HA 0.292 4.641 4.350 -0.001 0.000 0.304 241 T C 0.463 175.162 174.700 -0.002 0.000 1.471 241 T CA -0.287 61.814 62.100 0.001 0.000 0.993 241 T CB 1.624 70.496 68.868 0.007 0.000 1.554 241 T HN 0.129 nan 8.240 nan 0.000 0.496 242 T N -2.578 111.978 114.554 0.005 0.000 3.168 242 T HA 0.202 4.551 4.350 -0.001 0.000 0.261 242 T C 1.051 175.760 174.700 0.014 0.000 0.931 242 T CA 0.598 62.701 62.100 0.006 0.000 0.949 242 T CB -0.158 68.713 68.868 0.005 0.000 1.229 242 T HN 0.752 nan 8.240 nan 0.000 0.504 243 D N 1.593 122.003 120.400 0.016 0.000 2.346 243 D HA 0.074 4.714 4.640 -0.001 0.000 0.206 243 D C 1.237 177.554 176.300 0.028 0.000 1.001 243 D CA 0.448 54.461 54.000 0.022 0.000 0.871 243 D CB 0.021 40.833 40.800 0.020 0.000 0.943 243 D HN 0.222 nan 8.370 nan 0.000 0.518 244 K N 0.873 121.288 120.400 0.026 0.000 2.374 244 K HA 0.096 4.416 4.320 -0.001 0.000 0.196 244 K C 0.432 177.052 176.600 0.033 0.000 1.023 244 K CA -0.110 56.196 56.287 0.032 0.000 1.103 244 K CB 0.715 33.232 32.500 0.028 0.000 0.848 244 K HN 0.143 nan 8.250 nan 0.000 0.528 245 S N 2.322 118.037 115.700 0.025 0.000 2.531 245 S HA 0.237 4.706 4.470 -0.001 0.000 0.279 245 S C -1.890 172.740 174.600 0.050 0.000 1.305 245 S CA -1.264 56.946 58.200 0.016 0.000 1.058 245 S CB 0.185 63.385 63.200 0.000 0.000 0.899 245 S HN 0.035 nan 8.310 nan 0.000 0.493 246 P HA 0.296 nan 4.420 nan 0.000 0.277 246 P C -0.959 176.423 177.300 0.138 0.000 1.240 246 P CA -0.657 62.514 63.100 0.118 0.000 0.798 246 P CB 0.481 32.261 31.700 0.133 0.000 0.979 247 F N 2.603 122.605 119.950 0.088 0.000 2.420 247 F HA 0.263 4.790 4.527 -0.001 0.000 0.352 247 F C -0.381 175.503 175.800 0.141 0.000 1.108 247 F CA -0.385 57.667 58.000 0.087 0.000 1.162 247 F CB 0.695 39.737 39.000 0.071 0.000 1.118 247 F HN 0.009 nan 8.300 nan 0.000 0.510 248 V N 7.829 127.392 119.914 -0.585 0.000 2.509 248 V HA 0.284 4.403 4.120 -0.001 0.000 0.284 248 V C 0.159 176.116 176.094 -0.228 0.000 1.047 248 V CA -0.579 61.592 62.300 -0.215 0.000 0.952 248 V CB 1.413 33.168 31.823 -0.113 0.000 0.988 248 V HN 0.570 nan 8.190 nan 0.000 0.469 249 I N 5.604 126.205 120.570 0.052 0.000 2.390 249 I HA 0.312 4.481 4.170 -0.001 0.000 0.283 249 I C -0.019 176.063 176.117 -0.059 0.000 1.016 249 I CA -0.281 60.998 61.300 -0.034 0.000 1.151 249 I CB 0.819 38.777 38.000 -0.069 0.000 1.293 249 I HN 0.840 nan 8.210 nan 0.000 0.458 250 Y N 3.176 123.325 120.300 -0.253 0.000 2.527 250 Y HA 0.478 5.027 4.550 -0.001 0.000 0.247 250 Y C -0.313 175.492 175.900 -0.159 0.000 1.138 250 Y CA -0.764 57.258 58.100 -0.131 0.000 1.228 250 Y CB 0.345 38.780 38.460 -0.042 0.000 1.252 250 Y HN 0.495 nan 8.280 nan 0.000 0.531 251 D N -1.509 118.309 120.400 -0.969 0.000 2.725 251 D HA 0.087 4.726 4.640 -0.001 0.000 0.292 251 D C 0.207 176.143 176.300 -0.606 0.000 1.288 251 D CA -0.654 52.957 54.000 -0.648 0.000 0.784 251 D CB 0.603 41.045 40.800 -0.596 0.000 1.308 251 D HN -0.030 nan 8.370 nan 0.000 0.429 252 M N 0.752 120.236 119.600 -0.194 0.000 2.159 252 M HA -0.055 4.424 4.480 -0.001 0.000 0.263 252 M C 1.654 177.877 176.300 -0.130 0.000 1.063 252 M CA 1.476 56.730 55.300 -0.077 0.000 1.110 252 M CB -0.881 31.743 32.600 0.040 0.000 1.374 252 M HN 0.574 nan 8.290 nan 0.000 0.411 253 N N -0.351 118.255 118.700 -0.157 0.000 2.018 253 N HA -0.168 4.572 4.740 -0.001 0.000 0.196 253 N C 1.561 177.016 175.510 -0.093 0.000 1.043 253 N CA 2.303 55.289 53.050 -0.106 0.000 0.856 253 N CB -0.255 38.171 38.487 -0.101 0.000 1.042 253 N HN 0.507 nan 8.380 nan 0.000 0.423 254 S N 1.249 116.834 115.700 -0.191 0.000 2.428 254 S HA -0.028 4.442 4.470 -0.001 0.000 0.230 254 S C 2.115 176.737 174.600 0.036 0.000 1.014 254 S CA 0.245 58.440 58.200 -0.009 0.000 0.957 254 S CB -0.462 62.681 63.200 -0.096 0.000 0.784 254 S HN 0.355 nan 8.310 nan 0.000 0.499 255 L N 0.924 122.048 121.223 -0.165 0.000 2.131 255 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 255 L C 2.144 179.005 176.870 -0.014 0.000 1.092 255 L CA 1.809 56.578 54.840 -0.118 0.000 0.759 255 L CB -0.889 41.062 42.059 -0.180 0.000 0.903 255 L HN 0.416 nan 8.230 nan 0.000 0.435 256 M N -0.999 118.589 119.600 -0.020 0.000 2.062 256 M HA -0.245 4.235 4.480 -0.001 0.000 0.259 256 M C 2.322 178.604 176.300 -0.031 0.000 1.076 256 M CA 1.733 57.024 55.300 -0.014 0.000 1.122 256 M CB -0.421 32.171 32.600 -0.013 0.000 1.312 256 M HN 0.178 nan 8.290 nan 0.000 0.412 257 M N 0.096 119.685 119.600 -0.019 0.000 2.202 257 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 257 M C 2.234 178.344 176.300 -0.316 0.000 1.063 257 M CA 1.722 56.955 55.300 -0.111 0.000 1.097 257 M CB -1.375 31.218 32.600 -0.011 0.000 1.382 257 M HN 0.517 nan 8.290 nan 0.000 0.413 258 G N -0.190 108.496 108.800 -0.191 0.000 2.516 258 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 258 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 258 G C 1.391 176.196 174.900 -0.159 0.000 1.107 258 G CA 0.931 45.898 45.100 -0.222 0.000 0.747 258 G HN 0.575 nan 8.290 nan 0.000 0.567 259 E N 0.123 120.253 120.200 -0.116 0.000 2.107 259 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 259 E C 0.524 177.062 176.600 -0.103 0.000 0.982 259 E CA 0.081 56.436 56.400 -0.074 0.000 0.809 259 E CB 0.081 29.753 29.700 -0.047 0.000 0.756 259 E HN 0.316 nan 8.360 nan 0.000 0.459 277 V N -0.655 119.239 119.914 -0.033 0.000 2.307 277 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 277 V C 2.350 178.408 176.094 -0.059 0.000 1.045 277 V CA 2.214 64.516 62.300 0.003 0.000 1.024 277 V CB -1.297 30.582 31.823 0.094 0.000 0.651 277 V HN 0.856 nan 8.190 nan 0.000 0.449 278 A N 1.060 123.781 122.820 -0.165 0.000 1.929 278 A HA -0.246 4.073 4.320 -0.001 0.000 0.221 278 A C 2.250 179.544 177.584 -0.483 0.000 1.211 278 A CA 2.873 54.717 52.037 -0.322 0.000 0.657 278 A CB -0.863 17.832 19.000 -0.508 0.000 0.827 278 A HN 0.660 nan 8.150 nan 0.000 0.462 279 I N -1.952 118.296 120.570 -0.536 0.000 2.406 279 I HA -0.125 4.045 4.170 -0.001 0.000 0.249 279 I C 2.619 178.715 176.117 -0.035 0.000 1.122 279 I CA 1.192 62.282 61.300 -0.351 0.000 1.431 279 I CB -0.280 37.555 38.000 -0.274 0.000 1.087 279 I HN 0.351 nan 8.210 nan 0.000 0.424 280 R N 1.146 121.629 120.500 -0.028 0.000 2.120 280 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 280 R C 2.121 178.473 176.300 0.087 0.000 1.123 280 R CA 1.383 57.503 56.100 0.034 0.000 0.975 280 R CB 0.086 30.404 30.300 0.029 0.000 0.866 280 R HN 0.223 nan 8.270 nan 0.000 0.446 281 I N -0.198 120.442 120.570 0.117 0.000 2.235 281 I HA -0.189 3.981 4.170 -0.001 0.000 0.241 281 I C 2.067 178.318 176.117 0.223 0.000 1.085 281 I CA 0.940 62.362 61.300 0.204 0.000 1.378 281 I CB -1.333 36.834 38.000 0.278 0.000 1.076 281 I HN 0.119 nan 8.210 nan 0.000 0.415 282 F N 2.515 122.478 119.950 0.022 0.000 2.065 282 F HA -0.268 4.258 4.527 -0.001 0.000 0.298 282 F C 2.667 178.474 175.800 0.010 0.000 1.112 282 F CA 1.816 59.745 58.000 -0.119 0.000 1.212 282 F CB -0.301 38.662 39.000 -0.062 0.000 0.975 282 F HN 0.115 nan 8.300 nan 0.000 0.476 283 Q N 0.188 120.098 119.800 0.184 0.000 2.291 283 Q HA -0.102 4.237 4.340 -0.001 0.000 0.206 283 Q C 2.477 178.570 176.000 0.157 0.000 0.976 283 Q CA 1.197 57.103 55.803 0.173 0.000 0.875 283 Q CB -1.202 27.665 28.738 0.214 0.000 0.927 283 Q HN 0.607 nan 8.270 nan 0.000 0.450 284 G N 0.190 109.054 108.800 0.108 0.000 2.402 284 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 284 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 284 G C 1.644 176.605 174.900 0.102 0.000 1.162 284 G CA 0.843 46.011 45.100 0.112 0.000 0.777 284 G HN 0.398 nan 8.290 nan 0.000 0.539 285 C N -0.179 119.142 119.300 0.035 0.000 2.446 285 C HA -0.009 4.450 4.460 -0.001 0.000 0.277 285 C C 2.871 177.822 174.990 -0.066 0.000 1.275 285 C CA 0.868 59.884 59.018 -0.004 0.000 1.727 285 C CB -0.760 26.961 27.740 -0.032 0.000 2.010 285 C HN 0.398 nan 8.230 nan 0.000 0.486 286 Q N 0.165 119.868 119.800 -0.162 0.000 2.077 286 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 286 Q C 1.827 177.778 176.000 -0.082 0.000 0.989 286 Q CA 1.978 57.697 55.803 -0.140 0.000 0.853 286 Q CB -0.534 28.137 28.738 -0.113 0.000 0.907 286 Q HN 0.717 nan 8.270 nan 0.000 0.418 287 F N -0.454 119.481 119.950 -0.024 0.000 2.367 287 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 287 F C 2.288 178.071 175.800 -0.030 0.000 1.094 287 F CA 0.684 58.687 58.000 0.006 0.000 1.409 287 F CB -0.018 39.008 39.000 0.044 0.000 1.064 287 F HN 0.012 nan 8.300 nan 0.000 0.528 288 R N 0.040 120.612 120.500 0.119 0.000 2.092 288 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 288 R C 2.426 178.705 176.300 -0.035 0.000 1.119 288 R CA 1.403 57.532 56.100 0.049 0.000 0.970 288 R CB -0.934 29.395 30.300 0.047 0.000 0.864 288 R HN 0.215 nan 8.270 nan 0.000 0.440 289 S N -0.158 115.496 115.700 -0.078 0.000 2.359 289 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 289 S C 1.984 176.447 174.600 -0.228 0.000 1.035 289 S CA 1.405 59.507 58.200 -0.162 0.000 1.018 289 S CB -0.147 62.966 63.200 -0.146 0.000 0.876 289 S HN 0.180 nan 8.310 nan 0.000 0.448 290 V N 1.516 121.275 119.914 -0.259 0.000 2.490 290 V HA -0.142 3.978 4.120 -0.001 0.000 0.250 290 V C 2.425 178.383 176.094 -0.227 0.000 1.061 290 V CA 2.197 64.285 62.300 -0.354 0.000 1.064 290 V CB -0.670 30.803 31.823 -0.582 0.000 0.670 290 V HN 0.608 nan 8.190 nan 0.000 0.461 291 E N 0.280 120.405 120.200 -0.125 0.000 2.106 291 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 291 E C 2.214 178.767 176.600 -0.077 0.000 0.984 291 E CA 1.217 57.577 56.400 -0.067 0.000 0.806 291 E CB -0.233 29.462 29.700 -0.008 0.000 0.750 291 E HN 0.564 nan 8.360 nan 0.000 0.458 292 A N 0.485 123.245 122.820 -0.100 0.000 1.933 292 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 292 A C 2.371 179.889 177.584 -0.111 0.000 1.175 292 A CA 1.320 53.303 52.037 -0.090 0.000 0.628 292 A CB -0.599 18.311 19.000 -0.150 0.000 0.814 292 A HN 0.230 nan 8.150 nan 0.000 0.444 293 V N 0.183 119.983 119.914 -0.190 0.000 2.469 293 V HA -0.333 3.787 4.120 -0.001 0.000 0.251 293 V C 2.592 178.611 176.094 -0.126 0.000 1.064 293 V CA 2.262 64.442 62.300 -0.199 0.000 1.066 293 V CB -0.940 30.723 31.823 -0.266 0.000 0.667 293 V HN 0.670 nan 8.190 nan 0.000 0.461 294 Q N -0.254 119.479 119.800 -0.111 0.000 2.049 294 Q HA -0.215 4.124 4.340 -0.001 0.000 0.198 294 Q C 2.277 178.234 176.000 -0.071 0.000 0.971 294 Q CA 1.668 57.420 55.803 -0.084 0.000 0.833 294 Q CB -0.189 28.503 28.738 -0.076 0.000 0.896 294 Q HN 0.667 nan 8.270 nan 0.000 0.434 295 E N 0.722 120.889 120.200 -0.054 0.000 2.110 295 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 295 E C 1.894 178.453 176.600 -0.068 0.000 0.988 295 E CA 0.871 57.211 56.400 -0.100 0.000 0.804 295 E CB 0.008 29.703 29.700 -0.008 0.000 0.745 295 E HN 0.321 nan 8.360 nan 0.000 0.458 296 I N 0.545 121.178 120.570 0.105 0.000 2.286 296 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 296 I C 2.176 178.323 176.117 0.050 0.000 1.104 296 I CA 1.008 62.416 61.300 0.180 0.000 1.397 296 I CB -0.274 37.778 38.000 0.088 0.000 1.072 296 I HN 0.094 nan 8.210 nan 0.000 0.417 297 T N -0.038 114.498 114.554 -0.030 0.000 2.833 297 T HA -0.234 4.116 4.350 -0.001 0.000 0.269 297 T C 1.800 176.459 174.700 -0.067 0.000 1.054 297 T CA 1.404 63.469 62.100 -0.058 0.000 1.135 297 T CB -0.222 68.618 68.868 -0.045 0.000 0.869 297 T HN 0.424 nan 8.240 nan 0.000 0.466 298 E N -0.313 119.843 120.200 -0.073 0.000 2.107 298 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 298 E C 1.964 178.505 176.600 -0.098 0.000 0.982 298 E CA 0.715 57.060 56.400 -0.092 0.000 0.809 298 E CB -0.140 29.481 29.700 -0.131 0.000 0.756 298 E HN 0.612 nan 8.360 nan 0.000 0.459 299 Y N 0.904 121.068 120.300 -0.228 0.000 2.200 299 Y HA -0.142 4.408 4.550 -0.001 0.000 0.290 299 Y C 2.041 177.851 175.900 -0.149 0.000 1.137 299 Y CA 1.550 59.538 58.100 -0.187 0.000 1.163 299 Y CB -0.613 37.794 38.460 -0.088 0.000 0.988 299 Y HN 0.106 nan 8.280 nan 0.000 0.518 300 A N 0.807 123.453 122.820 -0.289 0.000 1.873 300 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 300 A C 2.212 179.479 177.584 -0.528 0.000 1.193 300 A CA 2.383 54.045 52.037 -0.625 0.000 0.629 300 A CB -0.745 17.726 19.000 -0.881 0.000 0.826 300 A HN 0.550 nan 8.150 nan 0.000 0.447 301 K N 0.317 120.580 120.400 -0.228 0.000 2.127 301 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 301 K C 2.061 178.659 176.600 -0.004 0.000 1.047 301 K CA 1.722 58.029 56.287 0.032 0.000 0.927 301 K CB -0.310 32.209 32.500 0.033 0.000 0.716 301 K HN 0.659 nan 8.250 nan 0.000 0.450 302 S N 0.586 116.208 115.700 -0.129 0.000 2.603 302 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 302 S C 0.651 175.234 174.600 -0.028 0.000 0.967 302 S CA -0.185 57.974 58.200 -0.069 0.000 0.920 302 S CB -0.385 62.724 63.200 -0.151 0.000 0.773 302 S HN 0.124 nan 8.310 nan 0.000 0.529 303 I N 3.067 123.564 120.570 -0.121 0.000 2.308 303 I HA 0.271 4.440 4.170 -0.001 0.000 0.293 303 I C -2.441 173.730 176.117 0.091 0.000 1.078 303 I CA -2.509 58.761 61.300 -0.050 0.000 1.292 303 I CB 0.511 38.426 38.000 -0.141 0.000 1.423 303 I HN -0.048 nan 8.210 nan 0.000 0.493 304 P HA -0.126 nan 4.420 nan 0.000 0.252 304 P C 0.938 178.281 177.300 0.072 0.000 1.147 304 P CA 1.188 64.323 63.100 0.058 0.000 0.779 304 P CB 0.269 31.983 31.700 0.022 0.000 0.733 305 G N 3.144 111.983 108.800 0.065 0.000 2.308 305 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.221 305 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.221 305 G C 0.927 175.866 174.900 0.066 0.000 1.032 305 G CA 0.170 45.301 45.100 0.051 0.000 0.623 305 G HN 0.477 nan 8.290 nan 0.000 0.506 306 F N 2.559 122.501 119.950 -0.014 0.000 2.087 306 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 306 F C 2.812 178.603 175.800 -0.015 0.000 1.100 306 F CA 3.630 61.620 58.000 -0.016 0.000 1.226 306 F CB -0.330 38.653 39.000 -0.028 0.000 0.983 306 F HN 0.535 nan 8.300 nan 0.000 0.479 307 V N -1.678 118.247 119.914 0.019 0.000 2.809 307 V HA -0.159 3.961 4.120 -0.001 0.000 0.256 307 V C 1.603 177.623 176.094 -0.123 0.000 1.080 307 V CA 1.840 64.094 62.300 -0.077 0.000 1.102 307 V CB -1.102 30.744 31.823 0.038 0.000 0.705 307 V HN 0.353 nan 8.190 nan 0.000 0.475 308 N N 0.891 119.536 118.700 -0.091 0.000 2.521 308 N HA 0.217 4.956 4.740 -0.001 0.000 0.188 308 N C 0.474 175.919 175.510 -0.108 0.000 1.146 308 N CA 0.401 53.404 53.050 -0.077 0.000 0.893 308 N CB -0.096 38.365 38.487 -0.043 0.000 0.975 308 N HN 0.517 nan 8.380 nan 0.000 0.451 309 L N -0.027 121.086 121.223 -0.183 0.000 2.431 309 L HA 0.215 4.554 4.340 -0.001 0.000 0.260 309 L C 0.909 177.679 176.870 -0.168 0.000 1.098 309 L CA -0.931 53.801 54.840 -0.179 0.000 0.800 309 L CB 0.571 42.482 42.059 -0.246 0.000 1.210 309 L HN -0.023 nan 8.230 nan 0.000 0.465 310 D N 0.820 121.146 120.400 -0.123 0.000 2.533 310 D HA -0.084 4.556 4.640 -0.001 0.000 0.236 310 D C 0.789 177.018 176.300 -0.119 0.000 1.137 310 D CA -0.047 53.897 54.000 -0.094 0.000 0.867 310 D CB 1.154 41.915 40.800 -0.065 0.000 1.170 310 D HN 0.362 nan 8.370 nan 0.000 0.474 311 L N 5.284 126.450 121.223 -0.094 0.000 2.187 311 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 311 L C 1.514 178.345 176.870 -0.064 0.000 1.100 311 L CA 1.688 56.474 54.840 -0.089 0.000 0.765 311 L CB -0.656 41.370 42.059 -0.055 0.000 0.904 311 L HN 0.417 nan 8.230 nan 0.000 0.437 312 N N -0.435 118.237 118.700 -0.046 0.000 2.080 312 N HA -0.157 4.582 4.740 -0.001 0.000 0.189 312 N C 1.443 176.945 175.510 -0.014 0.000 1.036 312 N CA 1.504 54.542 53.050 -0.020 0.000 0.846 312 N CB -0.227 38.253 38.487 -0.012 0.000 1.015 312 N HN 0.300 nan 8.380 nan 0.000 0.423 313 D N 0.501 120.880 120.400 -0.035 0.000 2.182 313 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 313 D C 1.777 178.060 176.300 -0.028 0.000 0.986 313 D CA 0.825 54.810 54.000 -0.025 0.000 0.847 313 D CB -0.204 40.567 40.800 -0.048 0.000 0.942 313 D HN 0.377 nan 8.370 nan 0.000 0.467 314 Q N -0.078 119.650 119.800 -0.120 0.000 2.096 314 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 314 Q C 2.272 178.335 176.000 0.106 0.000 0.982 314 Q CA 0.942 56.644 55.803 -0.168 0.000 0.850 314 Q CB 0.074 28.613 28.738 -0.331 0.000 0.901 314 Q HN 0.209 nan 8.270 nan 0.000 0.422 315 V N 0.216 120.164 119.914 0.058 0.000 2.358 315 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 315 V C 2.169 178.326 176.094 0.105 0.000 1.047 315 V CA 2.027 64.373 62.300 0.077 0.000 1.035 315 V CB -0.748 31.097 31.823 0.036 0.000 0.658 315 V HN 0.402 nan 8.190 nan 0.000 0.452 316 T N 0.696 115.322 114.554 0.120 0.000 2.708 316 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 316 T C 1.900 176.764 174.700 0.274 0.000 1.037 316 T CA 1.550 63.775 62.100 0.208 0.000 1.146 316 T CB -0.319 68.651 68.868 0.170 0.000 0.865 316 T HN 0.301 nan 8.240 nan 0.000 0.435 317 L N 0.281 121.631 121.223 0.212 0.000 2.079 317 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 317 L C 2.459 179.448 176.870 0.197 0.000 1.081 317 L CA 1.113 56.087 54.840 0.223 0.000 0.752 317 L CB -0.574 41.662 42.059 0.295 0.000 0.896 317 L HN 0.252 nan 8.230 nan 0.000 0.433 318 L N -0.448 120.882 121.223 0.179 0.000 2.072 318 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 318 L C 2.752 179.637 176.870 0.026 0.000 1.079 318 L CA 1.023 55.910 54.840 0.079 0.000 0.752 318 L CB -0.403 41.700 42.059 0.073 0.000 0.906 318 L HN 0.232 nan 8.230 nan 0.000 0.436 319 K N -0.009 120.409 120.400 0.031 0.000 2.020 319 K HA -0.241 4.079 4.320 -0.001 0.000 0.212 319 K C 2.081 178.600 176.600 -0.135 0.000 1.050 319 K CA 2.067 58.294 56.287 -0.101 0.000 0.929 319 K CB -0.220 32.181 32.500 -0.166 0.000 0.714 319 K HN 0.214 nan 8.250 nan 0.000 0.443 320 Y N -0.804 119.512 120.300 0.026 0.000 2.475 320 Y HA 0.089 4.639 4.550 -0.001 0.000 0.289 320 Y C 2.281 178.193 175.900 0.019 0.000 1.121 320 Y CA 0.801 58.922 58.100 0.035 0.000 1.257 320 Y CB -0.042 38.436 38.460 0.030 0.000 1.026 320 Y HN 0.222 nan 8.280 nan 0.000 0.555 321 G N -1.018 107.865 108.800 0.137 0.000 2.459 321 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.213 321 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.213 321 G C 1.761 176.637 174.900 -0.041 0.000 1.155 321 G CA 0.575 45.701 45.100 0.043 0.000 0.811 321 G HN 0.198 nan 8.290 nan 0.000 0.534 322 V N 0.844 120.706 119.914 -0.087 0.000 2.278 322 V HA -0.309 3.810 4.120 -0.001 0.000 0.251 322 V C 2.548 178.436 176.094 -0.342 0.000 1.062 322 V CA 2.625 64.796 62.300 -0.216 0.000 1.038 322 V CB -0.557 31.096 31.823 -0.283 0.000 0.646 322 V HN 0.531 nan 8.190 nan 0.000 0.447 323 H N -0.501 118.433 119.070 -0.225 0.000 2.333 323 H HA -0.083 4.473 4.556 -0.001 0.000 0.302 323 H C 2.346 177.442 175.328 -0.386 0.000 1.075 323 H CA 1.658 57.486 56.048 -0.367 0.000 1.348 323 H CB -0.018 29.628 29.762 -0.194 0.000 1.393 323 H HN 0.500 nan 8.280 nan 0.000 0.509 324 E N 0.261 120.434 120.200 -0.046 0.000 2.171 324 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 324 E C 1.905 178.423 176.600 -0.137 0.000 0.997 324 E CA 1.217 57.587 56.400 -0.050 0.000 0.810 324 E CB -0.035 29.649 29.700 -0.027 0.000 0.738 324 E HN 0.522 nan 8.360 nan 0.000 0.467 325 I N 0.612 121.075 120.570 -0.179 0.000 2.353 325 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 325 I C 2.316 178.281 176.117 -0.254 0.000 1.119 325 I CA 0.762 61.949 61.300 -0.188 0.000 1.417 325 I CB -0.143 37.756 38.000 -0.169 0.000 1.078 325 I HN 0.098 nan 8.210 nan 0.000 0.421 326 I N 0.041 120.377 120.570 -0.390 0.000 2.208 326 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 326 I C 2.268 178.161 176.117 -0.373 0.000 1.097 326 I CA 1.924 62.945 61.300 -0.466 0.000 1.363 326 I CB -0.348 37.237 38.000 -0.692 0.000 1.051 326 I HN 0.218 nan 8.210 nan 0.000 0.413 327 Y N 0.016 120.237 120.300 -0.131 0.000 2.395 327 Y HA -0.144 4.405 4.550 -0.001 0.000 0.293 327 Y C 2.767 178.620 175.900 -0.078 0.000 1.123 327 Y CA 0.664 58.685 58.100 -0.131 0.000 1.227 327 Y CB -0.436 37.888 38.460 -0.228 0.000 1.012 327 Y HN 0.091 nan 8.280 nan 0.000 0.552 328 T N 0.387 114.942 114.554 0.001 0.000 2.708 328 T HA -0.185 4.164 4.350 -0.001 0.000 0.266 328 T C 1.841 176.550 174.700 0.016 0.000 1.037 328 T CA 1.477 63.562 62.100 -0.025 0.000 1.146 328 T CB -0.229 68.669 68.868 0.050 0.000 0.865 328 T HN 0.302 nan 8.240 nan 0.000 0.435 329 M N 0.246 119.830 119.600 -0.027 0.000 2.288 329 M HA 0.104 4.584 4.480 -0.001 0.000 0.266 329 M C 2.261 178.558 176.300 -0.005 0.000 1.072 329 M CA 0.805 56.078 55.300 -0.044 0.000 1.132 329 M CB -0.529 31.942 32.600 -0.215 0.000 1.386 329 M HN 0.158 nan 8.290 nan 0.000 0.432 330 L N 1.165 122.390 121.223 0.004 0.000 2.187 330 L HA -0.088 4.251 4.340 -0.001 0.000 0.213 330 L C 2.501 179.407 176.870 0.061 0.000 1.100 330 L CA 1.678 56.538 54.840 0.033 0.000 0.765 330 L CB -0.686 41.421 42.059 0.079 0.000 0.904 330 L HN 0.205 nan 8.230 nan 0.000 0.437 331 A N -1.773 121.109 122.820 0.102 0.000 1.969 331 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 331 A C 2.362 180.030 177.584 0.140 0.000 1.169 331 A CA 1.698 53.812 52.037 0.128 0.000 0.635 331 A CB -0.740 18.351 19.000 0.152 0.000 0.810 331 A HN 0.495 nan 8.150 nan 0.000 0.445 332 S N -0.174 115.607 115.700 0.135 0.000 2.442 332 S HA -0.022 4.448 4.470 -0.001 0.000 0.236 332 S C 1.366 176.039 174.600 0.121 0.000 1.007 332 S CA 1.147 59.426 58.200 0.131 0.000 0.965 332 S CB -0.284 62.989 63.200 0.122 0.000 0.773 332 S HN 0.557 nan 8.310 nan 0.000 0.504 333 L N -0.055 121.233 121.223 0.109 0.000 2.607 333 L HA 0.323 4.662 4.340 -0.001 0.000 0.228 333 L C 0.282 177.257 176.870 0.174 0.000 1.123 333 L CA 0.104 55.021 54.840 0.128 0.000 0.890 333 L CB -0.290 41.825 42.059 0.093 0.000 1.103 333 L HN 0.255 nan 8.230 nan 0.000 0.468 334 M N 0.333 120.036 119.600 0.171 0.000 2.705 334 M HA 0.377 4.856 4.480 -0.001 0.000 0.311 334 M C -0.666 175.793 176.300 0.265 0.000 1.214 334 M CA -0.572 54.874 55.300 0.243 0.000 0.920 334 M CB 2.055 34.766 32.600 0.185 0.000 1.687 334 M HN 0.024 nan 8.290 nan 0.000 0.481 335 N N -0.480 118.419 118.700 0.331 0.000 2.902 335 N HA 0.325 5.065 4.740 -0.001 0.000 0.268 335 N C -0.397 175.257 175.510 0.239 0.000 1.450 335 N CA -1.096 52.099 53.050 0.242 0.000 0.819 335 N CB 0.519 39.132 38.487 0.210 0.000 1.540 335 N HN 0.624 nan 8.380 nan 0.000 0.545 336 K N -1.377 119.105 120.400 0.137 0.000 2.281 336 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 336 K C -0.412 176.156 176.600 -0.054 0.000 1.046 336 K CA 1.540 57.860 56.287 0.055 0.000 0.938 336 K CB -0.256 32.260 32.500 0.028 0.000 0.737 336 K HN 0.481 nan 8.250 nan 0.000 0.458 337 D N 0.571 120.999 120.400 0.046 0.000 2.349 337 D HA 0.148 4.788 4.640 -0.001 0.000 0.214 337 D C 0.836 177.141 176.300 0.008 0.000 1.063 337 D CA 0.751 54.772 54.000 0.034 0.000 0.847 337 D CB 1.125 42.024 40.800 0.165 0.000 0.933 337 D HN 0.471 nan 8.370 nan 0.000 0.513 338 G N -0.193 108.615 108.800 0.013 0.000 2.345 338 G HA2 0.272 4.232 3.960 -0.001 0.000 0.285 338 G HA3 0.272 4.232 3.960 -0.001 0.000 0.285 338 G C -2.103 172.768 174.900 -0.048 0.000 1.297 338 G CA -0.316 44.657 45.100 -0.212 0.000 0.875 338 G HN 0.074 nan 8.290 nan 0.000 0.506 339 V N 0.041 119.677 119.914 -0.463 0.000 2.971 339 V HA 0.712 4.832 4.120 -0.001 0.000 0.309 339 V C -0.340 175.664 176.094 -0.151 0.000 1.130 339 V CA -0.893 61.324 62.300 -0.138 0.000 0.964 339 V CB 1.731 33.547 31.823 -0.012 0.000 1.029 339 V HN 0.848 nan 8.190 nan 0.000 0.427 340 L N 6.387 127.702 121.223 0.152 0.000 2.426 340 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 340 L C 0.078 177.025 176.870 0.128 0.000 1.169 340 L CA 0.254 55.231 54.840 0.228 0.000 0.836 340 L CB 0.838 43.036 42.059 0.231 0.000 1.112 340 L HN 0.691 nan 8.230 nan 0.000 0.465 341 I N -1.188 119.466 120.570 0.139 0.000 3.264 341 I HA 0.468 4.638 4.170 -0.001 0.000 0.315 341 I C 0.396 176.581 176.117 0.113 0.000 1.154 341 I CA -0.984 60.384 61.300 0.114 0.000 0.962 341 I CB 1.931 40.001 38.000 0.116 0.000 1.265 341 I HN 0.537 nan 8.210 nan 0.000 0.463 342 S N 2.311 118.068 115.700 0.094 0.000 3.550 342 S HA -0.198 4.271 4.470 -0.001 0.000 0.372 342 S C 0.570 175.216 174.600 0.076 0.000 0.966 342 S CA 1.419 59.667 58.200 0.081 0.000 1.229 342 S CB -1.367 61.883 63.200 0.083 0.000 0.917 342 S HN 1.015 nan 8.310 nan 0.000 0.496 343 E N -1.906 118.336 120.200 0.071 0.000 3.070 343 E HA -0.258 4.092 4.350 -0.001 0.000 0.285 343 E C 1.065 177.712 176.600 0.078 0.000 0.972 343 E CA 1.497 57.936 56.400 0.064 0.000 0.915 343 E CB -1.869 27.861 29.700 0.051 0.000 1.466 343 E HN 1.895 nan 8.360 nan 0.000 0.432 344 G N -0.382 108.479 108.800 0.101 0.000 2.213 344 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.236 344 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.236 344 G C 0.916 175.895 174.900 0.131 0.000 0.991 344 G CA 0.544 45.715 45.100 0.119 0.000 0.629 344 G HN 0.359 nan 8.290 nan 0.000 0.517 345 Q N 0.208 120.081 119.800 0.121 0.000 2.167 345 Q HA 0.231 4.571 4.340 -0.001 0.000 0.202 345 Q C 1.668 177.781 176.000 0.189 0.000 0.970 345 Q CA 1.061 56.943 55.803 0.132 0.000 0.855 345 Q CB 0.070 28.870 28.738 0.103 0.000 0.911 345 Q HN 0.652 nan 8.270 nan 0.000 0.438 346 G N -0.469 108.452 108.800 0.201 0.000 2.537 346 G HA2 0.513 4.473 3.960 -0.001 0.000 0.323 346 G HA3 0.513 4.473 3.960 -0.001 0.000 0.323 346 G C -1.752 173.329 174.900 0.301 0.000 1.207 346 G CA -0.503 44.752 45.100 0.258 0.000 0.976 346 G HN 0.114 nan 8.290 nan 0.000 0.487 347 F N 0.830 120.852 119.950 0.120 0.000 2.671 347 F HA 0.581 5.108 4.527 -0.001 0.000 0.332 347 F C -0.426 175.443 175.800 0.115 0.000 1.189 347 F CA -0.980 57.083 58.000 0.103 0.000 0.988 347 F CB 1.967 41.002 39.000 0.059 0.000 1.258 347 F HN 0.402 nan 8.300 nan 0.000 0.471 348 M N 5.985 125.418 119.600 -0.278 0.000 2.209 348 M HA 0.352 4.832 4.480 -0.001 0.000 0.355 348 M C -0.118 176.002 176.300 -0.300 0.000 1.171 348 M CA -0.471 54.765 55.300 -0.107 0.000 1.069 348 M CB 1.350 34.002 32.600 0.087 0.000 1.622 348 M HN 0.763 nan 8.290 nan 0.000 0.459 349 T N 1.119 115.647 114.554 -0.043 0.000 2.910 349 T HA 0.257 4.607 4.350 -0.001 0.000 0.293 349 T C 0.970 175.655 174.700 -0.025 0.000 1.015 349 T CA -0.568 61.513 62.100 -0.031 0.000 1.094 349 T CB 1.202 70.159 68.868 0.148 0.000 0.968 349 T HN 0.924 nan 8.240 nan 0.000 0.521 350 R N 0.791 121.143 120.500 -0.246 0.000 2.105 350 R HA -0.134 4.206 4.340 -0.001 0.000 0.239 350 R C 1.948 178.136 176.300 -0.188 0.000 1.135 350 R CA 1.590 57.393 56.100 -0.496 0.000 0.967 350 R CB -0.126 29.585 30.300 -0.982 0.000 0.861 350 R HN 0.743 nan 8.270 nan 0.000 0.442 351 E N -0.070 120.085 120.200 -0.074 0.000 2.072 351 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 351 E C 1.671 178.315 176.600 0.073 0.000 0.985 351 E CA 0.905 57.307 56.400 0.003 0.000 0.801 351 E CB -0.422 29.305 29.700 0.045 0.000 0.750 351 E HN 0.329 nan 8.360 nan 0.000 0.452 352 F N 1.662 121.611 119.950 -0.003 0.000 2.134 352 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 352 F C 2.106 177.915 175.800 0.016 0.000 1.097 352 F CA 1.066 59.072 58.000 0.011 0.000 1.264 352 F CB -0.382 38.630 39.000 0.020 0.000 1.001 352 F HN -0.086 nan 8.300 nan 0.000 0.479 353 L N 0.124 121.268 121.223 -0.132 0.000 2.083 353 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 353 L C 2.484 179.238 176.870 -0.193 0.000 1.083 353 L CA 1.660 56.370 54.840 -0.216 0.000 0.752 353 L CB -0.608 41.418 42.059 -0.055 0.000 0.899 353 L HN 0.093 nan 8.230 nan 0.000 0.433 354 K N -0.341 119.988 120.400 -0.119 0.000 2.439 354 K HA -0.083 4.236 4.320 -0.001 0.000 0.197 354 K C 1.910 178.466 176.600 -0.073 0.000 1.041 354 K CA 1.034 57.273 56.287 -0.080 0.000 0.970 354 K CB 0.150 32.614 32.500 -0.058 0.000 0.773 354 K HN 0.292 nan 8.250 nan 0.000 0.479 355 S N -0.184 115.448 115.700 -0.114 0.000 2.575 355 S HA 0.151 4.620 4.470 -0.001 0.000 0.215 355 S C 0.549 175.078 174.600 -0.118 0.000 0.966 355 S CA -0.518 57.628 58.200 -0.090 0.000 0.911 355 S CB -0.191 62.978 63.200 -0.052 0.000 0.780 355 S HN 0.075 nan 8.310 nan 0.000 0.514 356 L N 2.605 123.737 121.223 -0.150 0.000 2.452 356 L HA 0.340 4.680 4.340 -0.001 0.000 0.267 356 L C 0.729 177.614 176.870 0.024 0.000 1.188 356 L CA -0.856 53.928 54.840 -0.093 0.000 0.821 356 L CB 0.308 42.349 42.059 -0.029 0.000 1.102 356 L HN 0.328 nan 8.230 nan 0.000 0.470 357 R N 2.104 122.627 120.500 0.038 0.000 2.523 357 R HA -0.074 4.265 4.340 -0.001 0.000 0.281 357 R C 0.543 176.933 176.300 0.151 0.000 0.969 357 R CA -0.142 56.006 56.100 0.080 0.000 1.093 357 R CB -0.107 30.229 30.300 0.060 0.000 0.917 357 R HN 0.452 nan 8.270 nan 0.000 0.408 358 K N 2.812 123.260 120.400 0.080 0.000 2.382 358 K HA -0.298 4.022 4.320 -0.001 0.000 0.225 358 K C -0.888 175.728 176.600 0.027 0.000 0.701 358 K CA 2.660 58.975 56.287 0.047 0.000 1.137 358 K CB -2.341 30.174 32.500 0.026 0.000 0.818 358 K HN 0.846 nan 8.250 nan 0.000 0.706 359 P HA -0.138 nan 4.420 nan 0.000 0.210 359 P C 1.438 178.653 177.300 -0.142 0.000 1.191 359 P CA 1.966 64.943 63.100 -0.204 0.000 0.917 359 P CB -0.264 31.141 31.700 -0.492 0.000 0.778 360 F N 0.706 120.647 119.950 -0.014 0.000 2.287 360 F HA -0.051 4.476 4.527 -0.001 0.000 0.301 360 F C 2.570 178.524 175.800 0.257 0.000 1.069 360 F CA 1.326 59.439 58.000 0.189 0.000 1.372 360 F CB -1.995 37.076 39.000 0.120 0.000 1.056 360 F HN 0.018 nan 8.300 nan 0.000 0.523 361 G N -0.927 108.017 108.800 0.239 0.000 2.586 361 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 361 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 361 G C 0.875 175.791 174.900 0.026 0.000 1.128 361 G CA 0.934 46.086 45.100 0.087 0.000 0.774 361 G HN 0.272 nan 8.290 nan 0.000 0.543 362 D N -1.172 119.264 120.400 0.059 0.000 2.527 362 D HA 0.092 4.731 4.640 -0.001 0.000 0.224 362 D C 1.539 177.871 176.300 0.053 0.000 1.217 362 D CA -0.559 53.452 54.000 0.019 0.000 0.819 362 D CB 0.031 40.838 40.800 0.011 0.000 1.061 362 D HN 0.398 nan 8.370 nan 0.000 0.515 363 F N -0.326 119.668 119.950 0.072 0.000 2.407 363 F HA 0.100 4.627 4.527 -0.001 0.000 0.299 363 F C 1.534 177.412 175.800 0.130 0.000 1.097 363 F CA 0.776 58.846 58.000 0.117 0.000 1.422 363 F CB -0.137 39.010 39.000 0.245 0.000 1.067 363 F HN -0.170 nan 8.300 nan 0.000 0.539 364 M N 0.114 119.414 119.600 -0.501 0.000 2.514 364 M HA 0.077 4.556 4.480 -0.001 0.000 0.258 364 M C 1.889 178.149 176.300 -0.066 0.000 1.159 364 M CA 0.451 55.536 55.300 -0.358 0.000 1.116 364 M CB -0.633 31.659 32.600 -0.512 0.000 1.333 364 M HN 0.139 nan 8.290 nan 0.000 0.487 365 E N 0.833 121.052 120.200 0.031 0.000 2.070 365 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 365 E C -0.809 175.862 176.600 0.117 0.000 1.004 365 E CA 1.639 58.126 56.400 0.145 0.000 0.805 365 E CB -1.414 28.323 29.700 0.062 0.000 0.744 365 E HN 0.296 nan 8.360 nan 0.000 0.451 366 P HA -0.071 nan 4.420 nan 0.000 0.226 366 P C 1.051 178.343 177.300 -0.013 0.000 1.153 366 P CA 1.140 64.246 63.100 0.010 0.000 0.777 366 P CB 0.128 31.807 31.700 -0.036 0.000 0.794 367 K N -1.130 119.211 120.400 -0.099 0.000 2.062 367 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 367 K C 1.837 178.398 176.600 -0.064 0.000 1.051 367 K CA 1.252 57.440 56.287 -0.165 0.000 0.941 367 K CB -1.164 31.142 32.500 -0.322 0.000 0.719 367 K HN 0.208 nan 8.250 nan 0.000 0.440 368 F N 2.657 122.627 119.950 0.034 0.000 2.171 368 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 368 F C 2.380 178.215 175.800 0.058 0.000 1.090 368 F CA 1.048 59.073 58.000 0.041 0.000 1.293 368 F CB -0.306 38.700 39.000 0.009 0.000 1.013 368 F HN 0.041 nan 8.300 nan 0.000 0.486 369 E N -0.078 120.265 120.200 0.238 0.000 2.021 369 E HA -0.282 4.067 4.350 -0.001 0.000 0.200 369 E C 2.223 178.932 176.600 0.183 0.000 1.015 369 E CA 1.694 58.197 56.400 0.172 0.000 0.824 369 E CB -1.187 28.594 29.700 0.136 0.000 0.762 369 E HN 0.411 nan 8.360 nan 0.000 0.454 370 F N 1.596 121.572 119.950 0.043 0.000 2.095 370 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 370 F C 2.324 178.190 175.800 0.111 0.000 1.104 370 F CA 1.590 59.620 58.000 0.049 0.000 1.232 370 F CB -0.505 38.480 39.000 -0.024 0.000 0.987 370 F HN -0.005 nan 8.300 nan 0.000 0.475 371 A N -0.104 122.741 122.820 0.042 0.000 1.917 371 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 371 A C 2.367 179.956 177.584 0.009 0.000 1.182 371 A CA 2.162 54.198 52.037 -0.002 0.000 0.633 371 A CB -1.453 17.614 19.000 0.113 0.000 0.819 371 A HN 0.310 nan 8.150 nan 0.000 0.448 372 V N 0.172 120.119 119.914 0.055 0.000 2.307 372 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 372 V C 2.577 178.661 176.094 -0.016 0.000 1.045 372 V CA 2.209 64.534 62.300 0.042 0.000 1.024 372 V CB -0.532 31.331 31.823 0.066 0.000 0.651 372 V HN 0.480 nan 8.190 nan 0.000 0.449 373 K N -0.881 119.497 120.400 -0.036 0.000 2.026 373 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 373 K C 2.132 178.654 176.600 -0.129 0.000 1.048 373 K CA 1.727 57.978 56.287 -0.060 0.000 0.929 373 K CB -0.530 31.957 32.500 -0.021 0.000 0.713 373 K HN 0.448 nan 8.250 nan 0.000 0.439 374 F N 3.057 122.740 119.950 -0.444 0.000 2.134 374 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 374 F C 1.818 177.439 175.800 -0.298 0.000 1.097 374 F CA 1.356 59.038 58.000 -0.531 0.000 1.264 374 F CB -0.211 38.115 39.000 -1.123 0.000 1.001 374 F HN 0.059 nan 8.300 nan 0.000 0.479 375 N N 0.703 119.347 118.700 -0.093 0.000 2.364 375 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 375 N C 1.905 177.324 175.510 -0.151 0.000 1.022 375 N CA 1.037 54.032 53.050 -0.091 0.000 0.883 375 N CB -0.604 37.894 38.487 0.017 0.000 0.965 375 N HN 0.403 nan 8.380 nan 0.000 0.438 376 A N 0.979 123.707 122.820 -0.153 0.000 2.070 376 A HA -0.044 4.276 4.320 -0.001 0.000 0.220 376 A C 2.189 179.668 177.584 -0.175 0.000 1.159 376 A CA 0.682 52.642 52.037 -0.129 0.000 0.656 376 A CB -0.541 18.399 19.000 -0.101 0.000 0.800 376 A HN 0.234 nan 8.150 nan 0.000 0.453 377 L N -1.269 119.774 121.223 -0.300 0.000 2.362 377 L HA -0.080 4.260 4.340 -0.001 0.000 0.219 377 L C 0.344 177.070 176.870 -0.239 0.000 1.134 377 L CA 0.826 55.470 54.840 -0.326 0.000 0.807 377 L CB -0.661 41.072 42.059 -0.544 0.000 0.927 377 L HN 0.482 nan 8.230 nan 0.000 0.447 378 E N 0.619 120.702 120.200 -0.194 0.000 2.287 378 E HA -0.191 4.159 4.350 -0.001 0.000 0.229 378 E C -0.461 176.128 176.600 -0.017 0.000 1.194 378 E CA -0.023 56.331 56.400 -0.076 0.000 0.704 378 E CB -1.444 28.250 29.700 -0.010 0.000 1.216 378 E HN 0.412 nan 8.360 nan 0.000 0.381 379 L N 0.980 122.129 121.223 -0.123 0.000 2.399 379 L HA 0.377 4.717 4.340 -0.001 0.000 0.266 379 L C 0.868 177.747 176.870 0.015 0.000 1.114 379 L CA -0.547 54.252 54.840 -0.068 0.000 0.804 379 L CB 0.566 42.500 42.059 -0.208 0.000 1.146 379 L HN 0.158 nan 8.230 nan 0.000 0.451 380 D N -1.154 119.271 120.400 0.041 0.000 2.592 380 D HA 0.149 4.788 4.640 -0.001 0.000 0.259 380 D C 0.265 176.563 176.300 -0.003 0.000 1.144 380 D CA -0.629 53.387 54.000 0.026 0.000 1.080 380 D CB 0.709 41.508 40.800 -0.002 0.000 1.225 380 D HN 0.342 nan 8.370 nan 0.000 0.619 381 D N -0.599 119.816 120.400 0.025 0.000 2.123 381 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 381 D C 1.956 178.101 176.300 -0.258 0.000 0.992 381 D CA 2.046 56.028 54.000 -0.030 0.000 0.833 381 D CB -0.264 40.752 40.800 0.360 0.000 0.954 381 D HN 0.499 nan 8.370 nan 0.000 0.455 382 S N 0.579 116.062 115.700 -0.363 0.000 2.423 382 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 382 S C 1.453 175.928 174.600 -0.208 0.000 1.014 382 S CA 0.895 58.779 58.200 -0.526 0.000 0.965 382 S CB 0.042 62.741 63.200 -0.835 0.000 0.785 382 S HN 0.078 nan 8.310 nan 0.000 0.495 383 D N 2.095 122.417 120.400 -0.129 0.000 2.106 383 D HA 0.073 4.713 4.640 -0.001 0.000 0.203 383 D C 2.102 178.410 176.300 0.013 0.000 0.977 383 D CA 1.093 55.073 54.000 -0.033 0.000 0.844 383 D CB -0.539 40.245 40.800 -0.026 0.000 1.002 383 D HN 0.360 nan 8.370 nan 0.000 0.461 384 L N 1.296 122.509 121.223 -0.016 0.000 2.043 384 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 384 L C 2.638 179.504 176.870 -0.006 0.000 1.075 384 L CA 1.320 56.207 54.840 0.078 0.000 0.752 384 L CB -0.566 41.529 42.059 0.060 0.000 0.891 384 L HN -0.028 nan 8.230 nan 0.000 0.432 385 A N 0.403 123.041 122.820 -0.304 0.000 1.917 385 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 385 A C 2.222 179.909 177.584 0.171 0.000 1.182 385 A CA 2.020 53.956 52.037 -0.169 0.000 0.633 385 A CB -0.711 18.202 19.000 -0.145 0.000 0.819 385 A HN 0.424 nan 8.150 nan 0.000 0.448 386 I N -2.322 118.340 120.570 0.154 0.000 2.233 386 I HA -0.144 4.026 4.170 -0.001 0.000 0.243 386 I C 2.347 178.605 176.117 0.236 0.000 1.093 386 I CA 1.279 62.701 61.300 0.204 0.000 1.380 386 I CB -0.450 37.652 38.000 0.170 0.000 1.067 386 I HN 0.390 nan 8.210 nan 0.000 0.413 387 F N 2.075 122.093 119.950 0.113 0.000 2.161 387 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 387 F C 2.206 178.085 175.800 0.131 0.000 1.089 387 F CA 1.539 59.617 58.000 0.130 0.000 1.282 387 F CB -0.304 38.779 39.000 0.137 0.000 1.010 387 F HN -0.081 nan 8.300 nan 0.000 0.485 388 I N -0.182 120.387 120.570 -0.002 0.000 2.493 388 I HA -0.229 3.941 4.170 -0.001 0.000 0.254 388 I C 2.520 178.649 176.117 0.020 0.000 1.160 388 I CA 0.972 62.224 61.300 -0.080 0.000 1.445 388 I CB -0.673 37.334 38.000 0.010 0.000 1.086 388 I HN 0.239 nan 8.210 nan 0.000 0.433 389 A N 0.135 123.045 122.820 0.151 0.000 1.930 389 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 389 A C 2.375 179.981 177.584 0.037 0.000 1.176 389 A CA 0.933 53.057 52.037 0.145 0.000 0.632 389 A CB -0.697 18.410 19.000 0.178 0.000 0.819 389 A HN 0.191 nan 8.150 nan 0.000 0.445 390 V N 0.540 120.456 119.914 0.004 0.000 2.407 390 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 390 V C 2.390 178.433 176.094 -0.085 0.000 1.055 390 V CA 1.986 64.280 62.300 -0.010 0.000 1.049 390 V CB -0.631 31.207 31.823 0.026 0.000 0.662 390 V HN 0.574 nan 8.190 nan 0.000 0.455 391 I N -0.548 119.894 120.570 -0.213 0.000 2.226 391 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 391 I C 2.237 178.308 176.117 -0.076 0.000 1.100 391 I CA 1.736 62.913 61.300 -0.204 0.000 1.374 391 I CB -0.297 37.508 38.000 -0.325 0.000 1.057 391 I HN 0.255 nan 8.210 nan 0.000 0.413 392 I N 0.310 120.855 120.570 -0.042 0.000 2.163 392 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 392 I C 1.240 177.391 176.117 0.057 0.000 1.081 392 I CA 0.835 62.137 61.300 0.004 0.000 1.353 392 I CB -0.182 37.792 38.000 -0.043 0.000 1.054 392 I HN 0.122 nan 8.210 nan 0.000 0.407 393 L N 2.024 123.283 121.223 0.060 0.000 2.697 393 L HA 0.047 4.386 4.340 -0.001 0.000 0.239 393 L C 1.370 178.270 176.870 0.050 0.000 1.430 393 L CA 0.597 55.489 54.840 0.086 0.000 1.193 393 L CB -1.238 40.876 42.059 0.091 0.000 1.516 393 L HN 0.218 nan 8.230 nan 0.000 0.439 394 S N 0.587 116.309 115.700 0.036 0.000 2.365 394 S HA 0.284 4.753 4.470 -0.001 0.000 0.194 394 S C 1.602 176.206 174.600 0.007 0.000 1.093 394 S CA 0.950 59.156 58.200 0.011 0.000 1.224 394 S CB 0.213 63.408 63.200 -0.009 0.000 0.961 394 S HN 0.701 nan 8.310 nan 0.000 0.412 395 G N 1.243 110.036 108.800 -0.012 0.000 2.481 395 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.200 395 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.200 395 G C 0.413 175.288 174.900 -0.041 0.000 1.012 395 G CA 0.502 45.592 45.100 -0.017 0.000 0.676 395 G HN 0.585 nan 8.290 nan 0.000 0.488 396 D N 0.873 121.243 120.400 -0.051 0.000 2.328 396 D HA 0.101 4.741 4.640 -0.001 0.000 0.226 396 D C 0.612 176.834 176.300 -0.129 0.000 1.066 396 D CA -0.226 53.734 54.000 -0.067 0.000 0.861 396 D CB 0.103 40.874 40.800 -0.049 0.000 0.912 396 D HN 0.221 nan 8.370 nan 0.000 0.521 397 R N 1.727 122.128 120.500 -0.164 0.000 2.537 397 R HA 0.228 4.568 4.340 -0.001 0.000 0.280 397 R C -2.328 173.759 176.300 -0.355 0.000 1.058 397 R CA -1.702 54.194 56.100 -0.341 0.000 1.057 397 R CB -0.382 29.753 30.300 -0.274 0.000 0.973 397 R HN 0.076 nan 8.270 nan 0.000 0.438 398 P HA 0.007 nan 4.420 nan 0.000 0.263 398 P C 0.522 177.749 177.300 -0.122 0.000 1.195 398 P CA 0.806 63.728 63.100 -0.297 0.000 0.762 398 P CB 0.455 31.988 31.700 -0.279 0.000 0.799 399 G N 2.444 111.215 108.800 -0.048 0.000 2.143 399 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 399 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 399 G C 0.010 174.909 174.900 -0.002 0.000 0.991 399 G CA -0.467 44.633 45.100 -0.000 0.000 0.689 399 G HN 0.452 nan 8.290 nan 0.000 0.522 400 L N 0.095 121.302 121.223 -0.027 0.000 2.453 400 L HA 0.293 4.632 4.340 -0.001 0.000 0.272 400 L C 2.101 178.962 176.870 -0.014 0.000 1.182 400 L CA -0.513 54.316 54.840 -0.018 0.000 0.858 400 L CB 0.690 42.732 42.059 -0.029 0.000 1.120 400 L HN 0.128 nan 8.230 nan 0.000 0.474 401 L N 2.117 123.333 121.223 -0.012 0.000 2.127 401 L HA 0.057 4.396 4.340 -0.001 0.000 0.203 401 L C 0.753 177.614 176.870 -0.016 0.000 1.080 401 L CA 0.750 55.583 54.840 -0.012 0.000 0.768 401 L CB -0.169 41.882 42.059 -0.013 0.000 0.924 401 L HN 0.616 nan 8.230 nan 0.000 0.444 402 N N 0.163 118.851 118.700 -0.020 0.000 2.816 402 N HA 0.175 4.914 4.740 -0.001 0.000 0.236 402 N C 0.636 176.137 175.510 -0.016 0.000 1.076 402 N CA -0.003 53.036 53.050 -0.020 0.000 0.902 402 N CB 2.132 40.604 38.487 -0.026 0.000 1.149 402 N HN -0.118 nan 8.380 nan 0.000 0.506 403 V N 2.140 122.046 119.914 -0.013 0.000 2.407 403 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 403 V C 2.486 178.577 176.094 -0.004 0.000 1.041 403 V CA 1.369 63.663 62.300 -0.010 0.000 1.040 403 V CB -0.148 31.668 31.823 -0.012 0.000 0.671 403 V HN 0.553 nan 8.190 nan 0.000 0.455 404 K N 0.332 120.730 120.400 -0.003 0.000 2.032 404 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 404 K C -0.149 176.453 176.600 0.003 0.000 1.048 404 K CA 2.015 58.302 56.287 0.001 0.000 0.927 404 K CB -1.119 31.381 32.500 -0.000 0.000 0.712 404 K HN 0.378 nan 8.250 nan 0.000 0.441 405 P HA -0.155 nan 4.420 nan 0.000 0.215 405 P C 1.220 178.524 177.300 0.007 0.000 1.153 405 P CA 1.336 64.435 63.100 -0.002 0.000 0.853 405 P CB 0.015 31.706 31.700 -0.015 0.000 0.788 406 I N -0.791 119.784 120.570 0.008 0.000 2.315 406 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 406 I C 2.227 178.363 176.117 0.033 0.000 1.117 406 I CA 1.442 62.756 61.300 0.025 0.000 1.404 406 I CB -0.561 37.452 38.000 0.021 0.000 1.071 406 I HN -0.016 nan 8.210 nan 0.000 0.419 407 E N 0.686 120.901 120.200 0.023 0.000 2.274 407 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 407 E C 1.390 178.010 176.600 0.032 0.000 0.996 407 E CA 0.752 57.168 56.400 0.027 0.000 0.840 407 E CB 0.168 29.880 29.700 0.019 0.000 0.772 407 E HN 0.368 nan 8.360 nan 0.000 0.491 408 D N -0.089 120.328 120.400 0.028 0.000 2.234 408 D HA -0.088 4.552 4.640 -0.001 0.000 0.205 408 D C 1.645 177.967 176.300 0.037 0.000 0.962 408 D CA 0.517 54.534 54.000 0.028 0.000 0.855 408 D CB 0.171 40.983 40.800 0.020 0.000 0.951 408 D HN 0.158 nan 8.370 nan 0.000 0.500 409 I N 0.663 121.259 120.570 0.043 0.000 2.193 409 I HA -0.166 4.003 4.170 -0.001 0.000 0.240 409 I C 2.389 178.545 176.117 0.064 0.000 1.084 409 I CA 0.968 62.301 61.300 0.056 0.000 1.365 409 I CB -1.149 36.893 38.000 0.070 0.000 1.064 409 I HN 0.093 nan 8.210 nan 0.000 0.410 410 Q N 0.532 120.371 119.800 0.066 0.000 2.135 410 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 410 Q C 1.922 177.971 176.000 0.083 0.000 0.981 410 Q CA 2.017 57.865 55.803 0.073 0.000 0.856 410 Q CB -0.095 28.681 28.738 0.063 0.000 0.902 410 Q HN 0.395 nan 8.270 nan 0.000 0.425 411 D N 0.158 120.601 120.400 0.071 0.000 2.149 411 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 411 D C 1.585 177.929 176.300 0.074 0.000 0.990 411 D CA 1.217 55.262 54.000 0.074 0.000 0.839 411 D CB -0.232 40.601 40.800 0.055 0.000 0.948 411 D HN 0.226 nan 8.370 nan 0.000 0.460 412 N N -0.253 118.485 118.700 0.063 0.000 2.171 412 N HA -0.031 4.708 4.740 -0.001 0.000 0.184 412 N C 2.094 177.647 175.510 0.071 0.000 1.021 412 N CA 0.610 53.694 53.050 0.057 0.000 0.854 412 N CB -0.304 38.213 38.487 0.049 0.000 0.994 412 N HN 0.221 nan 8.380 nan 0.000 0.426 413 L N 0.057 121.333 121.223 0.088 0.000 2.083 413 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 413 L C 2.149 179.101 176.870 0.137 0.000 1.083 413 L CA 0.696 55.601 54.840 0.109 0.000 0.752 413 L CB -0.391 41.734 42.059 0.110 0.000 0.899 413 L HN 0.201 nan 8.230 nan 0.000 0.433 414 L N -0.788 120.531 121.223 0.160 0.000 2.046 414 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 414 L C 2.671 179.616 176.870 0.124 0.000 1.077 414 L CA 1.328 56.321 54.840 0.255 0.000 0.747 414 L CB -0.469 41.769 42.059 0.297 0.000 0.896 414 L HN 0.328 nan 8.230 nan 0.000 0.432 415 Q N -0.434 119.397 119.800 0.050 0.000 2.119 415 Q HA -0.169 4.171 4.340 -0.001 0.000 0.201 415 Q C 2.457 178.422 176.000 -0.057 0.000 0.972 415 Q CA 1.439 57.218 55.803 -0.040 0.000 0.847 415 Q CB -0.257 28.476 28.738 -0.010 0.000 0.903 415 Q HN 0.565 nan 8.270 nan 0.000 0.433 416 A N 0.888 123.714 122.820 0.010 0.000 1.877 416 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 416 A C 2.033 179.623 177.584 0.010 0.000 1.186 416 A CA 1.286 53.336 52.037 0.022 0.000 0.620 416 A CB -0.636 18.404 19.000 0.068 0.000 0.822 416 A HN 0.351 nan 8.150 nan 0.000 0.443 417 L N 0.060 121.315 121.223 0.053 0.000 2.056 417 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 417 L C 2.280 179.090 176.870 -0.100 0.000 1.078 417 L CA 2.664 57.559 54.840 0.092 0.000 0.749 417 L CB -0.750 41.501 42.059 0.319 0.000 0.901 417 L HN 0.616 nan 8.230 nan 0.000 0.433 418 E N -0.900 119.024 120.200 -0.460 0.000 2.085 418 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 418 E C 2.158 178.526 176.600 -0.386 0.000 0.994 418 E CA 1.668 57.518 56.400 -0.918 0.000 0.801 418 E CB -0.230 28.757 29.700 -1.187 0.000 0.743 418 E HN 0.416 nan 8.360 nan 0.000 0.453 419 L N 1.091 122.177 121.223 -0.228 0.000 2.044 419 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 419 L C 2.425 179.251 176.870 -0.074 0.000 1.075 419 L CA 1.897 56.663 54.840 -0.123 0.000 0.747 419 L CB -0.874 41.138 42.059 -0.079 0.000 0.903 419 L HN 0.162 nan 8.230 nan 0.000 0.435 420 Q N -0.132 119.636 119.800 -0.053 0.000 2.077 420 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 420 Q C 2.093 178.097 176.000 0.006 0.000 0.989 420 Q CA 2.361 58.154 55.803 -0.016 0.000 0.853 420 Q CB -0.656 28.084 28.738 0.004 0.000 0.907 420 Q HN 0.613 nan 8.270 nan 0.000 0.418 421 L N -0.327 120.887 121.223 -0.014 0.000 2.027 421 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 421 L C 2.354 179.246 176.870 0.037 0.000 1.074 421 L CA 1.248 56.089 54.840 0.001 0.000 0.745 421 L CB -0.420 41.614 42.059 -0.041 0.000 0.898 421 L HN 0.115 nan 8.230 nan 0.000 0.433 422 K N 0.455 120.843 120.400 -0.020 0.000 2.032 422 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 422 K C 1.996 178.602 176.600 0.010 0.000 1.048 422 K CA 1.509 57.789 56.287 -0.012 0.000 0.927 422 K CB -0.527 31.943 32.500 -0.049 0.000 0.712 422 K HN 0.163 nan 8.250 nan 0.000 0.441 423 L N 0.109 121.333 121.223 0.001 0.000 2.109 423 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 423 L C 1.983 178.851 176.870 -0.003 0.000 1.086 423 L CA 1.080 55.917 54.840 -0.005 0.000 0.760 423 L CB -0.373 41.676 42.059 -0.016 0.000 0.910 423 L HN 0.209 nan 8.230 nan 0.000 0.437 424 N N -0.792 117.932 118.700 0.040 0.000 2.376 424 N HA -0.098 4.642 4.740 -0.001 0.000 0.177 424 N C 0.082 175.516 175.510 -0.127 0.000 1.024 424 N CA 0.838 53.888 53.050 -0.000 0.000 0.893 424 N CB 0.173 38.721 38.487 0.101 0.000 0.980 424 N HN 0.326 nan 8.380 nan 0.000 0.439 425 H N -1.818 117.222 119.070 -0.050 0.000 2.511 425 H HA 0.318 4.874 4.556 -0.001 0.000 0.228 425 H C -1.909 173.397 175.328 -0.037 0.000 1.424 425 H CA -1.580 54.440 56.048 -0.046 0.000 1.321 425 H CB 1.287 31.018 29.762 -0.052 0.000 1.720 425 H HN 0.124 nan 8.280 nan 0.000 0.512 426 P HA -0.236 nan 4.420 nan 0.000 0.214 426 P C 1.247 178.561 177.300 0.024 0.000 1.169 426 P CA 1.575 64.687 63.100 0.020 0.000 0.908 426 P CB 0.407 32.105 31.700 -0.004 0.000 0.791 427 E N -0.522 119.687 120.200 0.016 0.000 2.455 427 E HA -0.070 4.279 4.350 -0.001 0.000 0.202 427 E C 0.674 177.287 176.600 0.022 0.000 1.045 427 E CA 0.655 57.062 56.400 0.012 0.000 0.872 427 E CB -1.148 28.552 29.700 0.001 0.000 0.792 427 E HN 0.073 nan 8.360 nan 0.000 0.542 428 S N 1.070 116.797 115.700 0.046 0.000 2.434 428 S HA 0.325 4.795 4.470 -0.001 0.000 0.318 428 S C -0.270 174.339 174.600 0.015 0.000 1.062 428 S CA -0.660 57.558 58.200 0.030 0.000 1.116 428 S CB -0.022 63.203 63.200 0.043 0.000 0.977 428 S HN 0.236 nan 8.310 nan 0.000 0.480 429 S N 4.540 120.245 115.700 0.008 0.000 2.565 429 S HA 0.348 4.818 4.470 -0.001 0.000 0.274 429 S C 0.258 174.865 174.600 0.011 0.000 1.309 429 S CA -0.487 57.720 58.200 0.011 0.000 1.043 429 S CB 0.906 64.111 63.200 0.010 0.000 0.939 429 S HN 0.752 nan 8.310 nan 0.000 0.504 430 Q N -0.494 119.325 119.800 0.031 0.000 2.481 430 Q HA -0.186 4.153 4.340 -0.001 0.000 0.258 430 Q C 0.592 176.610 176.000 0.031 0.000 0.961 430 Q CA 0.789 56.620 55.803 0.048 0.000 1.121 430 Q CB -2.076 26.679 28.738 0.028 0.000 1.503 430 Q HN 0.871 nan 8.270 nan 0.000 0.544 431 L N -0.685 120.545 121.223 0.012 0.000 2.131 431 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 431 L C 1.859 178.730 176.870 0.001 0.000 1.092 431 L CA 2.080 56.890 54.840 -0.051 0.000 0.759 431 L CB -0.481 41.501 42.059 -0.129 0.000 0.903 431 L HN 0.306 nan 8.230 nan 0.000 0.435 432 F N 0.689 120.585 119.950 -0.090 0.000 2.091 432 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 432 F C 2.295 178.078 175.800 -0.028 0.000 1.103 432 F CA 1.655 59.623 58.000 -0.054 0.000 1.228 432 F CB -0.904 38.084 39.000 -0.020 0.000 0.984 432 F HN 0.168 nan 8.300 nan 0.000 0.477 433 A N -0.011 122.768 122.820 -0.068 0.000 1.929 433 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 433 A C 2.250 179.761 177.584 -0.121 0.000 1.176 433 A CA 1.453 53.394 52.037 -0.159 0.000 0.628 433 A CB -0.590 18.385 19.000 -0.042 0.000 0.816 433 A HN 0.447 nan 8.150 nan 0.000 0.444 434 K N -0.846 119.502 120.400 -0.086 0.000 2.148 434 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 434 K C 1.831 178.363 176.600 -0.112 0.000 1.050 434 K CA 1.201 57.438 56.287 -0.085 0.000 0.942 434 K CB -0.266 32.180 32.500 -0.090 0.000 0.724 434 K HN 0.413 nan 8.250 nan 0.000 0.446 435 L N 1.249 122.369 121.223 -0.170 0.000 2.095 435 L HA -0.056 4.284 4.340 -0.001 0.000 0.204 435 L C 1.833 178.637 176.870 -0.111 0.000 1.080 435 L CA 1.349 56.043 54.840 -0.243 0.000 0.759 435 L CB -0.289 41.556 42.059 -0.358 0.000 0.914 435 L HN 0.073 nan 8.230 nan 0.000 0.439 436 L N -0.712 120.437 121.223 -0.123 0.000 2.083 436 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 436 L C 2.598 179.490 176.870 0.036 0.000 1.083 436 L CA 1.373 56.190 54.840 -0.038 0.000 0.752 436 L CB -0.630 41.279 42.059 -0.250 0.000 0.899 436 L HN 0.419 nan 8.230 nan 0.000 0.433 437 Q N -0.293 119.510 119.800 0.004 0.000 2.291 437 Q HA -0.154 4.186 4.340 -0.001 0.000 0.205 437 Q C 1.899 177.965 176.000 0.110 0.000 0.970 437 Q CA 0.721 56.549 55.803 0.041 0.000 0.876 437 Q CB -0.039 28.710 28.738 0.019 0.000 0.935 437 Q HN 0.338 nan 8.270 nan 0.000 0.455 438 K N 0.598 121.098 120.400 0.167 0.000 2.362 438 K HA -0.021 4.299 4.320 -0.001 0.000 0.200 438 K C 1.706 178.498 176.600 0.320 0.000 1.046 438 K CA 0.783 57.258 56.287 0.314 0.000 0.952 438 K CB -0.090 32.688 32.500 0.464 0.000 0.753 438 K HN 0.366 nan 8.250 nan 0.000 0.466 439 M N 0.657 120.414 119.600 0.262 0.000 2.358 439 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 439 M C 1.922 178.279 176.300 0.094 0.000 1.064 439 M CA 1.643 57.058 55.300 0.192 0.000 1.093 439 M CB -0.659 32.043 32.600 0.171 0.000 1.401 439 M HN 0.179 nan 8.290 nan 0.000 0.440 440 T N -2.214 112.397 114.554 0.094 0.000 2.777 440 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 440 T C 1.117 175.841 174.700 0.040 0.000 1.040 440 T CA 1.623 63.757 62.100 0.058 0.000 1.141 440 T CB -0.605 68.298 68.868 0.059 0.000 0.868 440 T HN 0.284 nan 8.240 nan 0.000 0.444 441 D N 1.616 122.060 120.400 0.074 0.000 2.123 441 D HA -0.022 4.618 4.640 -0.001 0.000 0.196 441 D C 2.043 178.236 176.300 -0.180 0.000 0.992 441 D CA 0.906 54.925 54.000 0.032 0.000 0.833 441 D CB -0.460 40.499 40.800 0.265 0.000 0.954 441 D HN 0.320 nan 8.370 nan 0.000 0.455 442 L N 0.314 121.386 121.223 -0.252 0.000 1.989 442 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 442 L C 2.586 179.392 176.870 -0.107 0.000 1.071 442 L CA 1.097 55.759 54.840 -0.295 0.000 0.749 442 L CB -0.410 41.533 42.059 -0.193 0.000 0.890 442 L HN 0.016 nan 8.230 nan 0.000 0.431 443 R N 0.065 120.544 120.500 -0.036 0.000 2.094 443 R HA -0.255 4.085 4.340 -0.001 0.000 0.239 443 R C 2.150 178.447 176.300 -0.005 0.000 1.137 443 R CA 1.938 58.043 56.100 0.008 0.000 0.943 443 R CB -0.958 29.355 30.300 0.022 0.000 0.850 443 R HN 0.532 nan 8.270 nan 0.000 0.433 444 Q N 0.428 120.215 119.800 -0.022 0.000 2.045 444 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 444 Q C 2.034 178.003 176.000 -0.051 0.000 0.991 444 Q CA 1.724 57.512 55.803 -0.025 0.000 0.851 444 Q CB -0.038 28.690 28.738 -0.017 0.000 0.911 444 Q HN 0.188 nan 8.270 nan 0.000 0.418 445 I N 0.614 121.118 120.570 -0.111 0.000 2.118 445 I HA -0.275 3.895 4.170 -0.001 0.000 0.241 445 I C 2.579 178.625 176.117 -0.118 0.000 1.070 445 I CA 1.057 62.244 61.300 -0.188 0.000 1.327 445 I CB -1.595 36.178 38.000 -0.379 0.000 1.034 445 I HN 0.169 nan 8.210 nan 0.000 0.405 446 V N 0.709 120.617 119.914 -0.010 0.000 2.252 446 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 446 V C 2.588 178.722 176.094 0.067 0.000 1.056 446 V CA 2.500 64.868 62.300 0.113 0.000 1.022 446 V CB -1.289 30.617 31.823 0.137 0.000 0.641 446 V HN 0.447 nan 8.190 nan 0.000 0.445 447 T N -0.691 113.881 114.554 0.030 0.000 2.622 447 T HA -0.281 4.069 4.350 -0.001 0.000 0.266 447 T C 1.893 176.584 174.700 -0.015 0.000 1.047 447 T CA 1.998 64.104 62.100 0.010 0.000 1.159 447 T CB -0.327 68.545 68.868 0.006 0.000 0.863 447 T HN 0.569 nan 8.240 nan 0.000 0.422 448 E N -0.452 119.737 120.200 -0.020 0.000 2.114 448 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 448 E C 2.033 178.606 176.600 -0.044 0.000 1.008 448 E CA 1.547 57.925 56.400 -0.036 0.000 0.810 448 E CB -0.112 29.566 29.700 -0.037 0.000 0.739 448 E HN 0.623 nan 8.360 nan 0.000 0.456 449 H N -0.493 118.520 119.070 -0.094 0.000 2.293 449 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 449 H C 1.932 177.167 175.328 -0.154 0.000 1.082 449 H CA 1.938 57.937 56.048 -0.083 0.000 1.308 449 H CB -0.171 29.568 29.762 -0.039 0.000 1.375 449 H HN -0.006 nan 8.280 nan 0.000 0.495 450 V N 0.831 120.636 119.914 -0.182 0.000 2.332 450 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 450 V C 2.550 178.465 176.094 -0.297 0.000 1.055 450 V CA 2.255 64.350 62.300 -0.342 0.000 1.038 450 V CB -0.708 30.997 31.823 -0.197 0.000 0.651 450 V HN 0.561 nan 8.190 nan 0.000 0.450 451 Q N -0.480 119.204 119.800 -0.194 0.000 2.020 451 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 451 Q C 2.329 178.211 176.000 -0.196 0.000 0.982 451 Q CA 1.820 57.528 55.803 -0.158 0.000 0.838 451 Q CB -0.232 28.444 28.738 -0.104 0.000 0.899 451 Q HN 0.567 nan 8.270 nan 0.000 0.423 452 L N 0.788 121.877 121.223 -0.224 0.000 2.201 452 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 452 L C 2.018 178.689 176.870 -0.332 0.000 1.105 452 L CA 1.070 55.764 54.840 -0.244 0.000 0.775 452 L CB -0.591 41.350 42.059 -0.197 0.000 0.913 452 L HN 0.395 nan 8.230 nan 0.000 0.440 453 L N 0.418 121.398 121.223 -0.405 0.000 2.044 453 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 453 L C 2.717 179.415 176.870 -0.288 0.000 1.075 453 L CA 1.698 56.297 54.840 -0.400 0.000 0.747 453 L CB -0.586 41.130 42.059 -0.571 0.000 0.903 453 L HN 0.327 nan 8.230 nan 0.000 0.435 454 Q N -1.396 118.253 119.800 -0.251 0.000 2.124 454 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 454 Q C 2.165 178.069 176.000 -0.160 0.000 0.977 454 Q CA 1.662 57.361 55.803 -0.173 0.000 0.850 454 Q CB -0.320 28.335 28.738 -0.139 0.000 0.901 454 Q HN 0.412 nan 8.270 nan 0.000 0.429 455 V N 1.358 121.161 119.914 -0.185 0.000 2.295 455 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 455 V C 2.169 178.140 176.094 -0.205 0.000 1.049 455 V CA 1.663 63.858 62.300 -0.175 0.000 1.024 455 V CB -0.475 31.240 31.823 -0.181 0.000 0.648 455 V HN 0.353 nan 8.190 nan 0.000 0.447 456 I N 0.028 120.421 120.570 -0.294 0.000 2.286 456 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 456 I C 2.558 178.552 176.117 -0.206 0.000 1.115 456 I CA 1.809 62.894 61.300 -0.359 0.000 1.392 456 I CB -0.508 37.122 38.000 -0.618 0.000 1.065 456 I HN 0.326 nan 8.210 nan 0.000 0.418 457 K N 1.674 121.981 120.400 -0.155 0.000 2.113 457 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 457 K C 2.000 178.563 176.600 -0.062 0.000 1.047 457 K CA 1.693 57.932 56.287 -0.080 0.000 0.928 457 K CB 0.059 32.519 32.500 -0.067 0.000 0.716 457 K HN 0.246 nan 8.250 nan 0.000 0.446 458 K N -0.573 119.780 120.400 -0.078 0.000 2.098 458 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 458 K C 2.204 178.773 176.600 -0.052 0.000 1.051 458 K CA 1.392 57.644 56.287 -0.058 0.000 0.957 458 K CB -0.080 32.383 32.500 -0.061 0.000 0.738 458 K HN 0.138 nan 8.250 nan 0.000 0.447 459 T N 0.843 115.353 114.554 -0.074 0.000 2.737 459 T HA -0.075 4.275 4.350 -0.001 0.000 0.265 459 T C 0.246 174.931 174.700 -0.026 0.000 1.038 459 T CA 1.007 63.072 62.100 -0.057 0.000 1.144 459 T CB 0.050 68.865 68.868 -0.087 0.000 0.866 459 T HN 0.002 nan 8.240 nan 0.000 0.434 460 E N 2.397 122.582 120.200 -0.025 0.000 2.103 460 E HA 0.220 4.569 4.350 -0.001 0.000 0.254 460 E C 0.871 177.480 176.600 0.015 0.000 0.940 460 E CA -0.109 56.303 56.400 0.021 0.000 0.771 460 E CB 0.961 30.709 29.700 0.079 0.000 1.153 460 E HN 0.597 nan 8.360 nan 0.000 0.428 461 T N -1.841 112.721 114.554 0.012 0.000 3.088 461 T HA -0.104 4.246 4.350 -0.001 0.000 0.259 461 T C 0.898 175.612 174.700 0.024 0.000 1.122 461 T CA 0.469 62.577 62.100 0.013 0.000 1.095 461 T CB 0.047 68.918 68.868 0.006 0.000 0.930 461 T HN 0.271 nan 8.240 nan 0.000 0.508 462 D N 0.146 120.565 120.400 0.030 0.000 2.360 462 D HA 0.094 4.733 4.640 -0.001 0.000 0.210 462 D C 0.774 177.104 176.300 0.050 0.000 1.047 462 D CA -0.273 53.747 54.000 0.034 0.000 0.854 462 D CB -0.140 40.676 40.800 0.027 0.000 0.936 462 D HN 0.404 nan 8.370 nan 0.000 0.514 463 M N 2.196 121.835 119.600 0.066 0.000 2.146 463 M HA 0.194 4.673 4.480 -0.001 0.000 0.357 463 M C -0.017 176.348 176.300 0.108 0.000 1.261 463 M CA -0.338 55.023 55.300 0.101 0.000 1.106 463 M CB 1.233 33.912 32.600 0.132 0.000 1.612 463 M HN -0.049 nan 8.290 nan 0.000 0.470 464 S N 5.548 121.324 115.700 0.126 0.000 2.671 464 S HA 0.725 5.194 4.470 -0.001 0.000 0.272 464 S C -0.724 173.973 174.600 0.162 0.000 1.174 464 S CA -0.962 57.311 58.200 0.121 0.000 1.004 464 S CB 1.525 64.790 63.200 0.108 0.000 1.077 464 S HN 0.779 nan 8.310 nan 0.000 0.553 465 L N 1.140 122.445 121.223 0.136 0.000 2.482 465 L HA 0.381 4.721 4.340 -0.001 0.000 0.263 465 L C -1.009 175.925 176.870 0.106 0.000 0.957 465 L CA -0.353 54.578 54.840 0.152 0.000 0.836 465 L CB 1.824 43.982 42.059 0.166 0.000 1.324 465 L HN 1.011 nan 8.230 nan 0.000 0.406 466 H N 5.959 124.991 119.070 -0.064 0.000 2.964 466 H HA 0.144 4.700 4.556 -0.001 0.000 0.328 466 H C -1.863 173.409 175.328 -0.093 0.000 1.030 466 H CA -1.042 54.908 56.048 -0.163 0.000 1.445 466 H CB 1.421 30.917 29.762 -0.444 0.000 1.449 466 H HN 0.386 nan 8.280 nan 0.000 0.581 467 P HA -0.243 nan 4.420 nan 0.000 0.215 467 P C 2.098 179.465 177.300 0.111 0.000 1.163 467 P CA 0.883 64.064 63.100 0.136 0.000 0.894 467 P CB 0.254 32.003 31.700 0.080 0.000 0.791 468 L N -0.922 120.391 121.223 0.149 0.000 1.978 468 L HA -0.210 4.129 4.340 -0.001 0.000 0.218 468 L C 2.054 178.814 176.870 -0.183 0.000 1.075 468 L CA 2.274 57.054 54.840 -0.100 0.000 0.767 468 L CB -1.417 40.459 42.059 -0.305 0.000 0.890 468 L HN -0.019 nan 8.230 nan 0.000 0.434 469 L N 0.186 121.274 121.223 -0.226 0.000 2.127 469 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 469 L C 2.833 179.523 176.870 -0.299 0.000 1.089 469 L CA 1.633 56.279 54.840 -0.323 0.000 0.757 469 L CB -0.920 41.042 42.059 -0.161 0.000 0.899 469 L HN 0.424 nan 8.230 nan 0.000 0.434 470 Q N -1.335 118.442 119.800 -0.038 0.000 2.224 470 Q HA -0.220 4.119 4.340 -0.001 0.000 0.203 470 Q C 1.888 177.883 176.000 -0.009 0.000 0.970 470 Q CA 1.132 56.973 55.803 0.063 0.000 0.865 470 Q CB 0.036 28.822 28.738 0.081 0.000 0.922 470 Q HN 0.372 nan 8.270 nan 0.000 0.445 471 E N 0.905 121.060 120.200 -0.073 0.000 2.285 471 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 471 E C 1.433 177.952 176.600 -0.135 0.000 0.997 471 E CA 0.593 56.946 56.400 -0.077 0.000 0.845 471 E CB 0.054 29.714 29.700 -0.067 0.000 0.782 471 E HN 0.332 nan 8.360 nan 0.000 0.491 472 I N -0.490 119.935 120.570 -0.241 0.000 2.400 472 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 472 I C 1.174 177.154 176.117 -0.228 0.000 1.109 472 I CA 0.548 61.676 61.300 -0.287 0.000 1.425 472 I CB -0.092 37.692 38.000 -0.360 0.000 1.094 472 I HN 0.116 nan 8.210 nan 0.000 0.425 473 Y N 0.984 121.251 120.300 -0.056 0.000 2.516 473 Y HA 0.026 4.575 4.550 -0.001 0.000 0.291 473 Y C 1.367 177.224 175.900 -0.071 0.000 1.131 473 Y CA -0.073 57.983 58.100 -0.073 0.000 1.281 473 Y CB -0.721 37.715 38.460 -0.040 0.000 1.013 473 Y HN -0.001 nan 8.280 nan 0.000 0.554 474 K N 1.713 122.152 120.400 0.065 0.000 2.451 474 K HA -0.097 4.223 4.320 -0.001 0.000 0.280 474 K C -0.265 176.334 176.600 -0.002 0.000 1.020 474 K CA 0.322 56.627 56.287 0.030 0.000 1.008 474 K CB 0.140 32.646 32.500 0.010 0.000 0.917 474 K HN 0.227 nan 8.250 nan 0.000 0.478 475 D N 1.101 121.513 120.400 0.020 0.000 2.792 475 D HA -0.246 4.393 4.640 -0.001 0.000 0.231 475 D C -0.176 176.147 176.300 0.038 0.000 1.160 475 D CA 0.866 54.886 54.000 0.034 0.000 0.697 475 D CB -0.860 39.964 40.800 0.040 0.000 1.070 475 D HN 0.326 nan 8.370 nan 0.000 0.426 476 L N 0.000 121.231 121.223 0.014 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 476 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502