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 2i47_1_B DATA FIRST_RESID 221 DATA SEQUENCE MKNTcKLLVV ADHRFYRYMG RGEESTTTNY LIELIDRVDD IYRNTAWDNA DATA SEQUENCE GFKGYGIQIE QIRILKSPQE VKPGEKHYNM AKSYPNEEKD AWDVKMLLEQ DATA SEQUENCE FSFDIAEEAS KVcLAHLFTY QDFDMGTLGL AYVGSPRANS HGGVcPKAYY DATA SEQUENCE SPVGKKNIYL NSGLTSTKNY GKTILTKEAD LVTTHELGHN FGAEHDPDGL DATA SEQUENCE AEcAPNEDQG GKYVMYPIAV SGDHENNKMF SQcSKQSIYK TIESKAQEcF DATA SEQUENCE QERS 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 221 M HA 0.000 nan 4.480 nan 0.000 0.227 221 M C 0.000 176.270 176.300 -0.050 0.000 1.140 221 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 221 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 222 K N 2.778 123.174 120.400 -0.005 0.000 2.021 222 K HA 0.091 4.561 4.320 0.250 0.000 0.238 222 K C -0.025 176.631 176.600 0.093 0.000 1.149 222 K CA 0.141 56.462 56.287 0.057 0.000 1.105 222 K CB -0.697 31.859 32.500 0.094 0.000 1.246 222 K HN 0.452 nan 8.250 nan 0.000 0.307 223 N N -0.237 118.448 118.700 -0.025 0.000 2.241 223 N HA 0.008 4.898 4.740 0.250 0.000 0.238 223 N C -0.901 174.610 175.510 0.002 0.000 1.244 223 N CA -0.474 52.457 53.050 -0.198 0.000 0.880 223 N CB 0.860 38.873 38.487 -0.790 0.000 1.179 223 N HN -0.036 nan 8.380 nan 0.000 0.513 224 T N 0.466 114.997 114.554 -0.037 0.000 2.841 224 T HA 0.295 4.795 4.350 0.250 0.000 0.285 224 T C -1.000 173.381 174.700 -0.532 0.000 0.991 224 T CA -0.586 61.389 62.100 -0.209 0.000 0.966 224 T CB 1.638 70.437 68.868 -0.115 0.000 0.962 224 T HN 0.292 nan 8.240 nan 0.000 0.438 225 c N 5.728 123.904 118.600 -0.707 0.000 2.281 225 c HA 0.459 5.179 4.570 0.250 0.000 0.336 225 c C 0.174 174.083 174.090 -0.301 0.000 1.217 225 c CA -0.924 54.948 56.329 -0.762 0.000 1.730 225 c CB -1.133 40.931 42.510 -0.743 0.000 2.338 225 c HN 0.629 nan 8.230 nan 0.000 0.521 226 K N 6.159 126.432 120.400 -0.212 0.000 2.276 226 K HA 0.430 4.900 4.320 0.250 0.000 0.283 226 K C -0.366 176.194 176.600 -0.067 0.000 1.044 226 K CA 0.128 56.351 56.287 -0.106 0.000 0.944 226 K CB 0.905 33.359 32.500 -0.075 0.000 1.012 226 K HN 0.725 nan 8.250 nan 0.000 0.472 227 L N 3.100 124.307 121.223 -0.027 0.000 2.325 227 L HA 0.397 4.887 4.340 0.250 0.000 0.278 227 L C -0.047 176.847 176.870 0.041 0.000 1.023 227 L CA -1.358 53.495 54.840 0.020 0.000 0.811 227 L CB 1.111 43.198 42.059 0.047 0.000 1.249 227 L HN 0.317 nan 8.230 nan 0.000 0.431 228 L N 3.644 124.906 121.223 0.065 0.000 2.265 228 L HA 0.430 4.920 4.340 0.250 0.000 0.288 228 L C -0.579 176.394 176.870 0.172 0.000 1.058 228 L CA 0.067 54.964 54.840 0.095 0.000 0.809 228 L CB 1.293 43.395 42.059 0.072 0.000 1.179 228 L HN 0.265 nan 8.230 nan 0.000 0.429 229 V N 6.210 126.228 119.914 0.173 0.000 2.398 229 V HA 0.533 4.803 4.120 0.250 0.000 0.286 229 V C -0.299 175.925 176.094 0.217 0.000 1.026 229 V CA -0.572 61.874 62.300 0.244 0.000 0.868 229 V CB 1.672 33.616 31.823 0.201 0.000 0.982 229 V HN 0.563 nan 8.190 nan 0.000 0.443 230 V N 3.853 123.917 119.914 0.250 0.000 2.540 230 V HA 0.815 5.085 4.120 0.250 0.000 0.302 230 V C 0.138 176.327 176.094 0.158 0.000 1.035 230 V CA -0.597 61.830 62.300 0.212 0.000 0.873 230 V CB 1.891 33.889 31.823 0.291 0.000 0.992 230 V HN 0.957 nan 8.190 nan 0.000 0.428 231 A N 3.409 126.316 122.820 0.146 0.000 2.291 231 A HA 0.740 5.210 4.320 0.250 0.000 0.311 231 A C -0.255 177.467 177.584 0.230 0.000 1.224 231 A CA -0.670 51.439 52.037 0.119 0.000 0.821 231 A CB 0.611 19.700 19.000 0.148 0.000 1.172 231 A HN 0.915 nan 8.150 nan 0.000 0.494 232 D N 1.493 122.043 120.400 0.251 0.000 2.414 232 D HA -0.025 4.766 4.640 0.250 0.000 0.251 232 D C 1.318 177.781 176.300 0.272 0.000 1.252 232 D CA 0.168 54.325 54.000 0.263 0.000 0.999 232 D CB 0.082 41.018 40.800 0.228 0.000 1.093 232 D HN 0.686 nan 8.370 nan 0.000 0.515 233 H N -0.231 118.960 119.070 0.202 0.000 2.456 233 H HA -0.033 4.674 4.556 0.251 0.000 0.296 233 H C 1.451 176.942 175.328 0.271 0.000 1.079 233 H CA 1.076 57.258 56.048 0.223 0.000 1.322 233 H CB -0.132 29.717 29.762 0.145 0.000 1.388 233 H HN 0.362 nan 8.280 nan 0.000 0.538 234 R N -0.341 119.954 120.500 -0.343 0.000 2.066 234 R HA -0.078 4.412 4.340 0.250 0.000 0.232 234 R C 2.356 178.789 176.300 0.222 0.000 1.131 234 R CA 1.449 57.540 56.100 -0.015 0.000 0.955 234 R CB -0.513 29.810 30.300 0.038 0.000 0.851 234 R HN 0.252 nan 8.270 nan 0.000 0.432 235 F N 0.684 120.711 119.950 0.128 0.000 2.102 235 F HA -0.278 4.399 4.527 0.250 0.000 0.298 235 F C 2.327 178.156 175.800 0.049 0.000 1.105 235 F CA 1.431 59.505 58.000 0.124 0.000 1.239 235 F CB -0.434 38.671 39.000 0.175 0.000 0.991 235 F HN -0.013 nan 8.300 nan 0.000 0.474 236 Y N 1.238 121.635 120.300 0.162 0.000 2.114 236 Y HA -0.292 4.408 4.550 0.249 0.000 0.282 236 Y C 2.757 178.572 175.900 -0.142 0.000 1.165 236 Y CA 2.444 60.571 58.100 0.045 0.000 1.148 236 Y CB -0.725 37.793 38.460 0.096 0.000 0.972 236 Y HN 0.098 nan 8.280 nan 0.000 0.504 237 R N -1.387 118.948 120.500 -0.275 0.000 2.062 237 R HA -0.157 4.333 4.340 0.250 0.000 0.229 237 R C 1.931 177.803 176.300 -0.715 0.000 1.128 237 R CA 1.918 57.672 56.100 -0.577 0.000 0.960 237 R CB -0.633 29.297 30.300 -0.616 0.000 0.855 237 R HN 0.467 nan 8.270 nan 0.000 0.432 238 Y N -0.952 119.055 120.300 -0.488 0.000 2.397 238 Y HA 0.062 4.762 4.550 0.251 0.000 0.292 238 Y C 2.239 177.634 175.900 -0.841 0.000 1.115 238 Y CA 0.367 58.027 58.100 -0.733 0.000 1.208 238 Y CB 0.244 37.966 38.460 -1.229 0.000 1.046 238 Y HN 0.011 nan 8.280 nan 0.000 0.552 239 M N -1.416 117.697 119.600 -0.811 0.000 2.545 239 M HA 0.223 4.853 4.480 0.250 0.000 0.264 239 M C 1.902 177.771 176.300 -0.719 0.000 1.155 239 M CA 0.853 55.585 55.300 -0.948 0.000 1.162 239 M CB -0.789 30.768 32.600 -1.738 0.000 1.330 239 M HN 0.264 nan 8.290 nan 0.000 0.479 240 G N -0.338 108.118 108.800 -0.574 0.000 3.189 240 G HA2 0.097 4.207 3.960 0.250 0.000 0.225 240 G HA3 0.097 4.207 3.960 0.250 0.000 0.225 240 G C 0.665 175.351 174.900 -0.356 0.000 1.159 240 G CA -0.309 44.582 45.100 -0.347 0.000 0.763 240 G HN 0.499 nan 8.290 nan 0.000 0.549 241 R N -1.200 119.056 120.500 -0.406 0.000 3.758 241 R HA -0.208 4.282 4.340 0.250 0.000 0.299 241 R C 1.461 177.501 176.300 -0.433 0.000 1.182 241 R CA 0.499 56.387 56.100 -0.353 0.000 0.809 241 R CB -2.050 28.112 30.300 -0.230 0.000 1.249 241 R HN 1.074 nan 8.270 nan 0.000 0.497 242 G N -0.007 108.356 108.800 -0.727 0.000 2.179 242 G HA2 -0.343 3.767 3.960 0.250 0.000 0.257 242 G HA3 -0.343 3.767 3.960 0.250 0.000 0.257 242 G C -0.208 174.262 174.900 -0.716 0.000 1.010 242 G CA 0.867 45.339 45.100 -1.047 0.000 0.736 242 G HN 0.566 nan 8.290 nan 0.000 0.513 243 E N -0.691 119.234 120.200 -0.458 0.000 2.176 243 E HA 0.372 4.872 4.350 0.250 0.000 0.267 243 E C 0.831 177.529 176.600 0.163 0.000 0.893 243 E CA -0.519 55.845 56.400 -0.059 0.000 0.761 243 E CB 1.778 31.440 29.700 -0.063 0.000 1.133 243 E HN 0.310 nan 8.360 nan 0.000 0.409 244 E N 2.252 122.638 120.200 0.310 0.000 2.077 244 E HA -0.213 4.287 4.350 0.250 0.000 0.193 244 E C 1.639 178.334 176.600 0.159 0.000 0.989 244 E CA 1.884 58.449 56.400 0.275 0.000 0.800 244 E CB 0.203 30.003 29.700 0.166 0.000 0.746 244 E HN 0.535 nan 8.360 nan 0.000 0.452 245 S N -0.443 115.320 115.700 0.106 0.000 2.368 245 S HA -0.134 4.487 4.470 0.250 0.000 0.224 245 S C 2.121 176.768 174.600 0.077 0.000 1.029 245 S CA 1.578 59.824 58.200 0.076 0.000 0.988 245 S CB -0.697 62.533 63.200 0.050 0.000 0.838 245 S HN 0.196 nan 8.310 nan 0.000 0.462 246 T N 2.213 116.803 114.554 0.061 0.000 2.777 246 T HA -0.055 4.446 4.350 0.250 0.000 0.266 246 T C 2.009 176.770 174.700 0.101 0.000 1.040 246 T CA 1.867 63.998 62.100 0.051 0.000 1.141 246 T CB -0.954 67.904 68.868 -0.016 0.000 0.868 246 T HN 0.583 nan 8.240 nan 0.000 0.444 247 T N 1.866 116.495 114.554 0.124 0.000 2.708 247 T HA -0.109 4.392 4.350 0.250 0.000 0.266 247 T C 2.317 177.166 174.700 0.249 0.000 1.037 247 T CA 1.636 63.871 62.100 0.225 0.000 1.146 247 T CB -0.741 68.327 68.868 0.334 0.000 0.865 247 T HN 0.377 nan 8.240 nan 0.000 0.435 248 T N 2.660 117.319 114.554 0.175 0.000 2.708 248 T HA -0.110 4.390 4.350 0.250 0.000 0.266 248 T C 2.065 176.825 174.700 0.100 0.000 1.037 248 T CA 1.085 63.257 62.100 0.120 0.000 1.146 248 T CB -0.427 68.494 68.868 0.090 0.000 0.865 248 T HN 0.290 nan 8.240 nan 0.000 0.435 249 N N 0.453 119.214 118.700 0.102 0.000 2.149 249 N HA -0.090 4.800 4.740 0.250 0.000 0.188 249 N C 1.537 177.097 175.510 0.084 0.000 1.019 249 N CA 1.015 54.109 53.050 0.075 0.000 0.857 249 N CB -0.561 37.967 38.487 0.069 0.000 0.997 249 N HN 0.494 nan 8.380 nan 0.000 0.426 250 Y N 1.482 121.799 120.300 0.029 0.000 2.145 250 Y HA -0.069 4.631 4.550 0.249 0.000 0.286 250 Y C 2.185 178.078 175.900 -0.012 0.000 1.145 250 Y CA 1.354 59.474 58.100 0.034 0.000 1.148 250 Y CB -0.251 38.260 38.460 0.085 0.000 0.981 250 Y HN -0.024 nan 8.280 nan 0.000 0.507 251 L N -0.636 120.648 121.223 0.102 0.000 2.072 251 L HA -0.202 4.288 4.340 0.250 0.000 0.205 251 L C 2.367 179.148 176.870 -0.149 0.000 1.079 251 L CA 1.196 55.939 54.840 -0.160 0.000 0.752 251 L CB -0.536 41.372 42.059 -0.252 0.000 0.906 251 L HN 0.272 nan 8.230 nan 0.000 0.436 252 I N -0.122 120.408 120.570 -0.067 0.000 2.163 252 I HA -0.296 4.024 4.170 0.250 0.000 0.243 252 I C 2.510 178.583 176.117 -0.073 0.000 1.085 252 I CA 1.458 62.727 61.300 -0.050 0.000 1.347 252 I CB -0.269 37.721 38.000 -0.018 0.000 1.044 252 I HN 0.306 nan 8.210 nan 0.000 0.408 253 E N 0.601 120.741 120.200 -0.102 0.000 2.077 253 E HA -0.245 4.256 4.350 0.250 0.000 0.193 253 E C 2.258 178.765 176.600 -0.155 0.000 0.989 253 E CA 1.133 57.459 56.400 -0.123 0.000 0.800 253 E CB -0.135 29.477 29.700 -0.148 0.000 0.746 253 E HN 0.465 nan 8.360 nan 0.000 0.452 254 L N 1.010 122.088 121.223 -0.240 0.000 2.017 254 L HA -0.183 4.308 4.340 0.250 0.000 0.208 254 L C 2.233 179.064 176.870 -0.064 0.000 1.073 254 L CA 0.996 55.722 54.840 -0.191 0.000 0.745 254 L CB -0.085 41.824 42.059 -0.250 0.000 0.894 254 L HN 0.102 nan 8.230 nan 0.000 0.432 255 I N 0.373 120.907 120.570 -0.061 0.000 2.226 255 I HA -0.305 4.015 4.170 0.250 0.000 0.245 255 I C 2.222 178.335 176.117 -0.007 0.000 1.100 255 I CA 1.793 63.087 61.300 -0.010 0.000 1.374 255 I CB -1.378 36.615 38.000 -0.011 0.000 1.057 255 I HN 0.461 nan 8.210 nan 0.000 0.413 256 D N 0.838 121.225 120.400 -0.022 0.000 2.117 256 D HA -0.198 4.592 4.640 0.250 0.000 0.197 256 D C 2.355 178.661 176.300 0.010 0.000 0.987 256 D CA 1.401 55.396 54.000 -0.008 0.000 0.829 256 D CB 0.064 40.852 40.800 -0.020 0.000 0.961 256 D HN 0.186 nan 8.370 nan 0.000 0.460 257 R N -0.351 120.148 120.500 -0.001 0.000 2.115 257 R HA -0.036 4.454 4.340 0.250 0.000 0.230 257 R C 2.374 178.711 176.300 0.061 0.000 1.111 257 R CA 0.883 56.993 56.100 0.017 0.000 0.976 257 R CB -0.204 30.092 30.300 -0.007 0.000 0.870 257 R HN 0.185 nan 8.270 nan 0.000 0.445 258 V N 1.258 121.218 119.914 0.078 0.000 2.427 258 V HA -0.212 4.058 4.120 0.250 0.000 0.248 258 V C 1.849 178.077 176.094 0.222 0.000 1.051 258 V CA 1.987 64.381 62.300 0.156 0.000 1.048 258 V CB -0.442 31.460 31.823 0.131 0.000 0.666 258 V HN 0.279 nan 8.190 nan 0.000 0.456 259 D N 0.284 120.756 120.400 0.120 0.000 2.144 259 D HA -0.205 4.586 4.640 0.250 0.000 0.199 259 D C 1.760 178.159 176.300 0.165 0.000 0.984 259 D CA 1.332 55.406 54.000 0.123 0.000 0.834 259 D CB -0.134 40.696 40.800 0.050 0.000 0.955 259 D HN 0.379 nan 8.370 nan 0.000 0.465 260 D N -0.234 120.235 120.400 0.116 0.000 2.149 260 D HA -0.139 4.651 4.640 0.250 0.000 0.198 260 D C 2.233 178.601 176.300 0.113 0.000 0.990 260 D CA 0.665 54.721 54.000 0.092 0.000 0.839 260 D CB -0.193 40.641 40.800 0.056 0.000 0.948 260 D HN 0.397 nan 8.370 nan 0.000 0.460 261 I N -0.200 120.460 120.570 0.150 0.000 2.163 261 I HA -0.289 4.031 4.170 0.250 0.000 0.240 261 I C 2.184 178.394 176.117 0.154 0.000 1.081 261 I CA 0.951 62.326 61.300 0.125 0.000 1.353 261 I CB -0.275 37.794 38.000 0.114 0.000 1.054 261 I HN -0.025 nan 8.210 nan 0.000 0.407 262 Y N 0.565 120.970 120.300 0.175 0.000 2.114 262 Y HA -0.223 4.484 4.550 0.261 0.000 0.284 262 Y C 2.798 178.818 175.900 0.200 0.000 1.143 262 Y CA 1.516 59.755 58.100 0.232 0.000 1.135 262 Y CB -0.539 38.012 38.460 0.153 0.000 0.980 262 Y HN -0.003 nan 8.280 nan 0.000 0.499 263 R N 0.324 121.014 120.500 0.317 0.000 2.127 263 R HA -0.161 4.329 4.340 0.250 0.000 0.238 263 R C 1.242 177.613 176.300 0.118 0.000 1.134 263 R CA 1.543 57.773 56.100 0.216 0.000 0.975 263 R CB -0.153 30.232 30.300 0.141 0.000 0.865 263 R HN 0.338 nan 8.270 nan 0.000 0.447 264 N N -0.126 118.613 118.700 0.064 0.000 2.398 264 N HA -0.021 4.869 4.740 0.250 0.000 0.188 264 N C -0.396 175.062 175.510 -0.087 0.000 1.122 264 N CA 0.456 53.507 53.050 0.001 0.000 0.866 264 N CB 0.584 39.074 38.487 0.004 0.000 0.970 264 N HN 0.064 nan 8.380 nan 0.000 0.462 265 T N 0.955 115.394 114.554 -0.192 0.000 2.832 265 T HA 0.395 4.895 4.350 0.250 0.000 0.296 265 T C 0.194 174.528 174.700 -0.609 0.000 0.968 265 T CA -0.457 61.337 62.100 -0.510 0.000 1.107 265 T CB 1.475 69.735 68.868 -1.014 0.000 0.916 265 T HN 0.066 nan 8.240 nan 0.000 0.517 266 A N 3.247 125.800 122.820 -0.446 0.000 2.444 266 A HA 0.365 4.835 4.320 0.250 0.000 0.332 266 A C 0.677 178.107 177.584 -0.257 0.000 1.430 266 A CA -0.846 51.053 52.037 -0.231 0.000 0.975 266 A CB -0.249 18.699 19.000 -0.087 0.000 1.147 266 A HN 1.116 nan 8.150 nan 0.000 0.524 267 W N 1.139 122.541 121.300 0.171 0.000 2.364 267 W HA -0.148 4.641 4.660 0.216 0.000 0.281 267 W C 1.081 177.557 176.519 -0.073 0.000 1.219 267 W CA 1.307 58.729 57.345 0.128 0.000 1.220 267 W CB 0.178 29.852 29.460 0.356 0.000 1.127 267 W HN 0.812 nan 8.180 nan 0.000 0.556 268 D N -1.670 118.752 120.400 0.037 0.000 2.462 268 D HA -0.011 4.779 4.640 0.250 0.000 0.221 268 D C 0.246 176.472 176.300 -0.122 0.000 1.173 268 D CA -0.017 53.821 54.000 -0.272 0.000 0.831 268 D CB -1.117 39.424 40.800 -0.432 0.000 1.001 268 D HN 0.019 nan 8.370 nan 0.000 0.499 269 N N -0.339 118.322 118.700 -0.065 0.000 2.708 269 N HA -0.199 4.691 4.740 0.250 0.000 0.251 269 N C 0.191 175.688 175.510 -0.022 0.000 1.123 269 N CA 1.132 54.149 53.050 -0.055 0.000 0.739 269 N CB -1.132 37.317 38.487 -0.063 0.000 1.113 269 N HN 0.616 nan 8.380 nan 0.000 0.561 270 A N -0.567 122.263 122.820 0.016 0.000 3.508 270 A HA 0.753 5.224 4.320 0.250 0.000 0.169 270 A C 1.308 178.950 177.584 0.096 0.000 0.817 270 A CA 0.406 52.470 52.037 0.045 0.000 1.256 270 A CB -0.521 18.503 19.000 0.040 0.000 2.053 270 A HN 0.148 nan 8.150 nan 0.000 0.825 271 G N -0.843 108.042 108.800 0.141 0.000 2.985 271 G HA2 0.287 4.398 3.960 0.250 0.000 0.209 271 G HA3 0.287 4.398 3.960 0.250 0.000 0.209 271 G C -0.031 175.039 174.900 0.283 0.000 1.165 271 G CA 0.180 45.385 45.100 0.174 0.000 0.776 271 G HN 0.299 nan 8.290 nan 0.000 0.541 272 F N 2.779 122.853 119.950 0.207 0.000 2.626 272 F HA 0.393 5.067 4.527 0.245 0.000 0.353 272 F C 0.871 176.927 175.800 0.426 0.000 1.230 272 F CA -0.839 57.378 58.000 0.360 0.000 1.298 272 F CB -0.287 38.965 39.000 0.419 0.000 1.670 272 F HN 0.108 nan 8.300 nan 0.000 0.633 273 K N 0.239 120.817 120.400 0.297 0.000 2.439 273 K HA 0.831 5.301 4.320 0.250 0.000 0.260 273 K C 0.376 177.111 176.600 0.225 0.000 1.032 273 K CA -0.720 55.731 56.287 0.273 0.000 0.882 273 K CB 1.555 34.121 32.500 0.111 0.000 1.420 273 K HN 0.187 nan 8.250 nan 0.000 0.455 274 G N -0.516 108.403 108.800 0.200 0.000 2.159 274 G HA2 -0.224 3.886 3.960 0.250 0.000 0.227 274 G HA3 -0.224 3.886 3.960 0.250 0.000 0.227 274 G C -0.953 173.982 174.900 0.058 0.000 0.986 274 G CA -0.026 45.118 45.100 0.074 0.000 0.651 274 G HN 0.439 nan 8.290 nan 0.000 0.523 275 Y N 1.032 121.478 120.300 0.244 0.000 2.336 275 Y HA 0.540 5.242 4.550 0.253 0.000 0.335 275 Y C 1.146 177.272 175.900 0.376 0.000 1.046 275 Y CA 0.829 59.132 58.100 0.337 0.000 1.198 275 Y CB 1.606 40.347 38.460 0.469 0.000 1.182 275 Y HN 0.385 nan 8.280 nan 0.000 0.502 276 G N 2.605 111.606 108.800 0.334 0.000 2.947 276 G HA2 0.697 4.807 3.960 0.250 0.000 0.293 276 G HA3 0.697 4.807 3.960 0.250 0.000 0.293 276 G C -1.415 173.519 174.900 0.057 0.000 1.243 276 G CA -0.923 44.306 45.100 0.215 0.000 0.802 276 G HN 0.643 nan 8.290 nan 0.000 0.560 277 I N -2.849 117.701 120.570 -0.033 0.000 2.769 277 I HA 0.805 5.125 4.170 0.250 0.000 0.298 277 I C -1.356 174.727 176.117 -0.056 0.000 1.128 277 I CA -0.968 60.283 61.300 -0.083 0.000 1.031 277 I CB 2.470 40.380 38.000 -0.151 0.000 1.235 277 I HN 0.453 nan 8.210 nan 0.000 0.423 278 Q N 4.047 123.812 119.800 -0.058 0.000 2.377 278 Q HA 0.559 5.049 4.340 0.250 0.000 0.279 278 Q C -1.364 174.620 176.000 -0.027 0.000 1.049 278 Q CA -0.855 54.926 55.803 -0.036 0.000 0.825 278 Q CB 3.549 32.266 28.738 -0.036 0.000 1.401 278 Q HN 0.643 nan 8.270 nan 0.000 0.404 279 I N 1.959 122.522 120.570 -0.010 0.000 2.471 279 I HA -0.038 4.282 4.170 0.250 0.000 0.286 279 I C 1.134 177.251 176.117 -0.000 0.000 1.079 279 I CA 0.364 61.667 61.300 0.005 0.000 1.398 279 I CB 0.827 38.835 38.000 0.013 0.000 1.403 279 I HN 0.765 nan 8.210 nan 0.000 0.530 280 E N 4.961 125.162 120.200 0.002 0.000 2.127 280 E HA 0.026 4.526 4.350 0.250 0.000 0.191 280 E C 0.155 176.760 176.600 0.008 0.000 0.964 280 E CA 0.861 57.259 56.400 -0.003 0.000 0.832 280 E CB 0.469 30.162 29.700 -0.012 0.000 0.790 280 E HN 0.654 nan 8.360 nan 0.000 0.465 281 Q N -0.377 119.436 119.800 0.022 0.000 2.426 281 Q HA 0.446 4.936 4.340 0.250 0.000 0.278 281 Q C -1.853 174.178 176.000 0.052 0.000 1.007 281 Q CA -0.669 55.152 55.803 0.031 0.000 0.850 281 Q CB 1.555 30.308 28.738 0.025 0.000 1.427 281 Q HN 0.240 nan 8.270 nan 0.000 0.391 282 I N 1.763 122.365 120.570 0.054 0.000 2.499 282 I HA 0.592 4.912 4.170 0.250 0.000 0.288 282 I C -1.614 174.548 176.117 0.075 0.000 1.048 282 I CA -0.551 60.792 61.300 0.071 0.000 1.062 282 I CB 1.425 39.459 38.000 0.056 0.000 1.238 282 I HN 0.594 nan 8.210 nan 0.000 0.426 283 R N 8.176 128.736 120.500 0.100 0.000 2.343 283 R HA 0.554 5.045 4.340 0.250 0.000 0.320 283 R C -1.163 175.199 176.300 0.104 0.000 0.956 283 R CA -0.937 55.223 56.100 0.099 0.000 0.836 283 R CB 1.753 32.129 30.300 0.127 0.000 1.151 283 R HN 0.524 nan 8.270 nan 0.000 0.450 284 I N 5.301 125.907 120.570 0.061 0.000 2.307 284 I HA 0.227 4.547 4.170 0.250 0.000 0.289 284 I C 0.273 176.357 176.117 -0.055 0.000 1.021 284 I CA -0.697 60.623 61.300 0.032 0.000 1.224 284 I CB 0.974 38.982 38.000 0.012 0.000 1.376 284 I HN 0.476 nan 8.210 nan 0.000 0.470 285 L N 7.151 128.374 121.223 0.000 0.000 2.295 285 L HA 0.299 4.789 4.340 0.250 0.000 0.288 285 L C 1.396 178.169 176.870 -0.162 0.000 1.079 285 L CA -0.345 54.480 54.840 -0.025 0.000 0.830 285 L CB 0.435 42.553 42.059 0.099 0.000 1.200 285 L HN 0.561 nan 8.230 nan 0.000 0.438 286 K N 1.153 121.328 120.400 -0.374 0.000 2.217 286 K HA -0.010 4.461 4.320 0.250 0.000 0.202 286 K C 0.705 177.264 176.600 -0.069 0.000 1.051 286 K CA 0.633 56.536 56.287 -0.640 0.000 0.952 286 K CB 0.183 32.322 32.500 -0.602 0.000 0.736 286 K HN 0.697 nan 8.250 nan 0.000 0.453 287 S N 0.361 116.042 115.700 -0.032 0.000 2.599 287 S HA 0.462 5.082 4.470 0.250 0.000 0.287 287 S C -2.896 171.634 174.600 -0.116 0.000 1.105 287 S CA -1.869 56.322 58.200 -0.015 0.000 0.899 287 S CB 2.215 65.389 63.200 -0.042 0.000 1.100 287 S HN -0.177 nan 8.310 nan 0.000 0.482 288 P HA 0.177 nan 4.420 nan 0.000 0.272 288 P C -1.035 176.118 177.300 -0.245 0.000 1.230 288 P CA -0.217 62.557 63.100 -0.544 0.000 0.788 288 P CB 0.368 31.601 31.700 -0.777 0.000 0.949 289 Q N 1.617 121.295 119.800 -0.202 0.000 2.294 289 Q HA 0.111 4.601 4.340 0.250 0.000 0.257 289 Q C -0.275 175.631 176.000 -0.155 0.000 0.955 289 Q CA 0.061 55.723 55.803 -0.235 0.000 0.936 289 Q CB 0.120 28.576 28.738 -0.471 0.000 1.188 289 Q HN 0.222 nan 8.270 nan 0.000 0.420 290 E N 2.612 122.733 120.200 -0.132 0.000 2.376 290 E HA 0.208 4.708 4.350 0.250 0.000 0.266 290 E C -0.543 176.020 176.600 -0.061 0.000 1.009 290 E CA -0.049 56.305 56.400 -0.076 0.000 0.902 290 E CB 0.721 30.384 29.700 -0.062 0.000 0.972 290 E HN 0.489 nan 8.360 nan 0.000 0.439 291 V N -0.230 119.672 119.914 -0.020 0.000 2.823 291 V HA 0.519 4.789 4.120 0.250 0.000 0.312 291 V C 0.027 176.127 176.094 0.009 0.000 1.072 291 V CA -1.216 61.087 62.300 0.004 0.000 0.937 291 V CB 1.919 33.767 31.823 0.041 0.000 1.013 291 V HN 0.403 nan 8.190 nan 0.000 0.430 292 K N 2.435 122.842 120.400 0.012 0.000 2.126 292 K HA 0.458 4.928 4.320 0.250 0.000 0.257 292 K C -2.572 174.038 176.600 0.017 0.000 1.007 292 K CA -1.564 54.730 56.287 0.012 0.000 0.928 292 K CB 0.543 33.050 32.500 0.012 0.000 1.013 292 K HN 0.512 nan 8.250 nan 0.000 0.473 293 P HA -0.104 nan 4.420 nan 0.000 0.262 293 P C 0.554 177.866 177.300 0.020 0.000 1.182 293 P CA 1.138 64.249 63.100 0.019 0.000 0.761 293 P CB 0.409 32.118 31.700 0.015 0.000 0.795 294 G N 2.113 110.928 108.800 0.026 0.000 2.284 294 G HA2 -0.236 3.874 3.960 0.250 0.000 0.247 294 G HA3 -0.236 3.874 3.960 0.250 0.000 0.247 294 G C 0.041 174.947 174.900 0.008 0.000 1.012 294 G CA -0.199 44.916 45.100 0.025 0.000 0.618 294 G HN 0.564 nan 8.290 nan 0.000 0.521 295 E N 0.990 121.194 120.200 0.006 0.000 2.283 295 E HA 0.568 5.069 4.350 0.250 0.000 0.271 295 E C 0.191 176.785 176.600 -0.011 0.000 1.031 295 E CA -0.399 55.998 56.400 -0.007 0.000 0.868 295 E CB 0.976 30.686 29.700 0.018 0.000 1.094 295 E HN 0.607 nan 8.360 nan 0.000 0.401 296 K N 1.356 121.735 120.400 -0.035 0.000 2.443 296 K HA 0.539 5.009 4.320 0.250 0.000 0.251 296 K C -0.971 175.724 176.600 0.159 0.000 0.972 296 K CA -0.933 55.355 56.287 0.000 0.000 0.833 296 K CB 2.353 34.688 32.500 -0.276 0.000 1.317 296 K HN 0.498 nan 8.250 nan 0.000 0.441 297 H N 1.273 120.440 119.070 0.162 0.000 3.038 297 H HA 0.038 4.745 4.556 0.251 0.000 0.362 297 H C -0.273 175.179 175.328 0.206 0.000 1.167 297 H CA -0.693 55.450 56.048 0.157 0.000 1.197 297 H CB 1.299 31.093 29.762 0.052 0.000 1.840 297 H HN 0.843 nan 8.280 nan 0.000 0.540 298 Y N 3.449 123.600 120.300 -0.250 0.000 2.384 298 Y HA -0.144 4.558 4.550 0.252 0.000 0.289 298 Y C 1.035 176.935 175.900 0.000 0.000 1.152 298 Y CA 1.747 59.661 58.100 -0.309 0.000 1.258 298 Y CB -0.260 38.029 38.460 -0.284 0.000 0.979 298 Y HN 0.371 nan 8.280 nan 0.000 0.549 299 N N 0.962 119.492 118.700 -0.283 0.000 2.235 299 N HA 0.093 4.984 4.740 0.250 0.000 0.209 299 N C 0.157 175.795 175.510 0.213 0.000 1.122 299 N CA -0.095 52.949 53.050 -0.009 0.000 0.845 299 N CB -0.236 38.130 38.487 -0.202 0.000 1.004 299 N HN 0.557 nan 8.380 nan 0.000 0.499 300 M N -1.686 118.098 119.600 0.306 0.000 2.219 300 M HA 0.277 4.907 4.480 0.250 0.000 0.307 300 M C 1.163 177.624 176.300 0.268 0.000 1.116 300 M CA 0.201 55.639 55.300 0.231 0.000 1.181 300 M CB 0.737 33.515 32.600 0.296 0.000 1.410 300 M HN -0.068 nan 8.290 nan 0.000 0.454 301 A N 1.835 124.728 122.820 0.122 0.000 1.897 301 A HA 0.034 4.505 4.320 0.250 0.000 0.215 301 A C 0.975 178.719 177.584 0.266 0.000 1.181 301 A CA 1.042 53.173 52.037 0.157 0.000 0.620 301 A CB -0.257 18.771 19.000 0.046 0.000 0.821 301 A HN 0.843 nan 8.150 nan 0.000 0.443 302 K N 0.682 121.205 120.400 0.205 0.000 2.118 302 K HA 0.440 4.910 4.320 0.250 0.000 0.264 302 K C -0.289 176.410 176.600 0.165 0.000 1.000 302 K CA -0.336 56.045 56.287 0.157 0.000 0.929 302 K CB 1.014 33.562 32.500 0.081 0.000 1.021 302 K HN 0.192 nan 8.250 nan 0.000 0.463 303 S N 0.953 116.687 115.700 0.057 0.000 2.592 303 S HA 0.158 4.779 4.470 0.250 0.000 0.271 303 S C -0.984 173.350 174.600 -0.442 0.000 1.326 303 S CA -0.420 57.703 58.200 -0.127 0.000 1.024 303 S CB 0.219 63.404 63.200 -0.025 0.000 0.921 303 S HN 0.429 nan 8.310 nan 0.000 0.527 304 Y N 3.546 123.079 120.300 -1.279 0.000 2.462 304 Y HA 0.437 5.137 4.550 0.249 0.000 0.346 304 Y C -2.096 173.396 175.900 -0.679 0.000 0.976 304 Y CA -2.116 55.326 58.100 -1.097 0.000 1.044 304 Y CB 2.118 39.538 38.460 -1.735 0.000 1.230 304 Y HN 0.404 nan 8.280 nan 0.000 0.455 305 P HA -0.038 nan 4.420 nan 0.000 0.235 305 P C -0.398 176.524 177.300 -0.630 0.000 1.177 305 P CA 0.723 63.016 63.100 -1.345 0.000 0.785 305 P CB 0.515 31.536 31.700 -1.132 0.000 0.885 306 N N 1.681 120.155 118.700 -0.377 0.000 2.500 306 N HA 0.016 4.906 4.740 0.250 0.000 0.236 306 N C 1.061 176.473 175.510 -0.164 0.000 1.022 306 N CA -0.086 52.833 53.050 -0.218 0.000 0.935 306 N CB 0.687 39.089 38.487 -0.142 0.000 1.147 306 N HN 0.152 nan 8.380 nan 0.000 0.512 307 E N 1.886 122.005 120.200 -0.135 0.000 2.409 307 E HA -0.118 4.382 4.350 0.250 0.000 0.198 307 E C 0.170 176.747 176.600 -0.038 0.000 1.024 307 E CA 0.997 57.352 56.400 -0.074 0.000 0.861 307 E CB 0.051 29.724 29.700 -0.046 0.000 0.788 307 E HN 0.608 nan 8.360 nan 0.000 0.521 308 E N 1.012 121.185 120.200 -0.045 0.000 2.358 308 E HA 0.017 4.518 4.350 0.250 0.000 0.195 308 E C 0.172 176.760 176.600 -0.020 0.000 1.010 308 E CA 0.288 56.673 56.400 -0.026 0.000 0.856 308 E CB 0.191 29.874 29.700 -0.029 0.000 0.795 308 E HN 0.225 nan 8.360 nan 0.000 0.504 309 K N 0.798 121.181 120.400 -0.027 0.000 2.098 309 K HA 0.041 4.511 4.320 0.250 0.000 0.257 309 K C 0.352 176.948 176.600 -0.006 0.000 0.999 309 K CA -0.223 56.054 56.287 -0.017 0.000 0.924 309 K CB 0.918 33.410 32.500 -0.014 0.000 1.028 309 K HN -0.174 nan 8.250 nan 0.000 0.466 310 D N 0.304 120.692 120.400 -0.019 0.000 2.264 310 D HA -0.027 4.763 4.640 0.250 0.000 0.208 310 D C -0.447 175.837 176.300 -0.027 0.000 0.966 310 D CA 0.684 54.662 54.000 -0.036 0.000 0.864 310 D CB 0.377 41.123 40.800 -0.089 0.000 0.933 310 D HN 0.527 nan 8.370 nan 0.000 0.499 311 A N -1.090 121.732 122.820 0.004 0.000 2.498 311 A HA 0.507 4.977 4.320 0.250 0.000 0.298 311 A C -1.145 176.588 177.584 0.249 0.000 1.075 311 A CA -0.830 51.244 52.037 0.062 0.000 0.714 311 A CB 0.367 19.287 19.000 -0.133 0.000 1.299 311 A HN 0.136 nan 8.150 nan 0.000 0.407 312 W N 1.038 122.433 121.300 0.160 0.000 2.275 312 W HA 0.063 4.873 4.660 0.251 0.000 0.353 312 W C 0.971 177.645 176.519 0.257 0.000 1.277 312 W CA 1.050 58.540 57.345 0.242 0.000 1.347 312 W CB 0.328 29.974 29.460 0.311 0.000 1.220 312 W HN 0.686 nan 8.180 nan 0.000 0.613 313 D N 1.577 122.190 120.400 0.354 0.000 2.434 313 D HA -0.079 4.711 4.640 0.250 0.000 0.252 313 D C 1.045 177.504 176.300 0.266 0.000 1.185 313 D CA 0.029 54.182 54.000 0.256 0.000 0.886 313 D CB 1.425 42.311 40.800 0.143 0.000 1.148 313 D HN 0.285 nan 8.370 nan 0.000 0.483 314 V N 5.397 125.318 119.914 0.012 0.000 2.332 314 V HA -0.272 3.998 4.120 0.250 0.000 0.248 314 V C 2.282 178.267 176.094 -0.182 0.000 1.055 314 V CA 1.891 63.978 62.300 -0.354 0.000 1.038 314 V CB -0.199 31.124 31.823 -0.834 0.000 0.651 314 V HN 0.593 nan 8.190 nan 0.000 0.450 315 K N -0.871 119.476 120.400 -0.089 0.000 2.057 315 K HA -0.152 4.318 4.320 0.250 0.000 0.207 315 K C 2.158 178.790 176.600 0.054 0.000 1.049 315 K CA 1.968 58.224 56.287 -0.053 0.000 0.931 315 K CB -0.293 32.195 32.500 -0.021 0.000 0.714 315 K HN 0.436 nan 8.250 nan 0.000 0.440 316 M N 0.440 120.143 119.600 0.171 0.000 2.159 316 M HA -0.150 4.480 4.480 0.250 0.000 0.263 316 M C 2.221 178.738 176.300 0.362 0.000 1.063 316 M CA 1.064 56.553 55.300 0.315 0.000 1.110 316 M CB -0.249 32.615 32.600 0.440 0.000 1.374 316 M HN 0.120 nan 8.290 nan 0.000 0.411 317 L N 0.514 121.921 121.223 0.307 0.000 2.056 317 L HA -0.140 4.350 4.340 0.250 0.000 0.207 317 L C 2.144 178.945 176.870 -0.115 0.000 1.078 317 L CA 1.531 56.308 54.840 -0.106 0.000 0.749 317 L CB -0.702 41.280 42.059 -0.129 0.000 0.901 317 L HN 0.195 nan 8.230 nan 0.000 0.433 318 L N -0.227 120.957 121.223 -0.066 0.000 2.046 318 L HA -0.197 4.294 4.340 0.250 0.000 0.208 318 L C 2.364 179.300 176.870 0.111 0.000 1.077 318 L CA 1.830 56.647 54.840 -0.038 0.000 0.747 318 L CB -0.753 41.196 42.059 -0.183 0.000 0.896 318 L HN 0.417 nan 8.230 nan 0.000 0.432 319 E N -1.088 119.190 120.200 0.130 0.000 2.051 319 E HA -0.297 4.203 4.350 0.250 0.000 0.192 319 E C 2.141 178.834 176.600 0.155 0.000 0.991 319 E CA 1.257 57.769 56.400 0.188 0.000 0.799 319 E CB -0.171 29.632 29.700 0.172 0.000 0.748 319 E HN 0.474 nan 8.360 nan 0.000 0.449 320 Q N 0.429 120.298 119.800 0.115 0.000 2.084 320 Q HA -0.190 4.300 4.340 0.250 0.000 0.202 320 Q C 1.808 177.861 176.000 0.088 0.000 0.978 320 Q CA 1.366 57.223 55.803 0.089 0.000 0.844 320 Q CB -0.391 28.362 28.738 0.026 0.000 0.898 320 Q HN 0.298 nan 8.270 nan 0.000 0.426 321 F N 0.244 120.081 119.950 -0.188 0.000 2.095 321 F HA -0.187 4.490 4.527 0.249 0.000 0.298 321 F C 2.091 177.749 175.800 -0.235 0.000 1.104 321 F CA 1.940 59.671 58.000 -0.448 0.000 1.232 321 F CB -0.764 37.912 39.000 -0.539 0.000 0.987 321 F HN 0.039 nan 8.300 nan 0.000 0.475 322 S N 0.484 116.060 115.700 -0.207 0.000 2.370 322 S HA -0.235 4.385 4.470 0.250 0.000 0.226 322 S C 1.865 176.385 174.600 -0.133 0.000 1.033 322 S CA 1.503 59.574 58.200 -0.215 0.000 1.011 322 S CB -1.054 62.159 63.200 0.022 0.000 0.852 322 S HN 0.524 nan 8.310 nan 0.000 0.457 323 F N 2.843 122.714 119.950 -0.131 0.000 2.075 323 F HA -0.154 4.522 4.527 0.249 0.000 0.297 323 F C 1.883 177.632 175.800 -0.085 0.000 1.113 323 F CA 1.684 59.634 58.000 -0.082 0.000 1.218 323 F CB -0.365 38.613 39.000 -0.036 0.000 0.984 323 F HN 0.094 nan 8.300 nan 0.000 0.472 324 D N 0.025 120.537 120.400 0.188 0.000 2.224 324 D HA -0.107 4.683 4.640 0.250 0.000 0.205 324 D C 1.906 178.191 176.300 -0.024 0.000 0.965 324 D CA 1.023 55.106 54.000 0.138 0.000 0.852 324 D CB -0.189 40.736 40.800 0.207 0.000 0.947 324 D HN 0.346 nan 8.370 nan 0.000 0.494 325 I N 0.417 120.831 120.570 -0.259 0.000 3.875 325 I HA 0.138 4.458 4.170 0.250 0.000 0.329 325 I C 1.847 177.821 176.117 -0.239 0.000 1.295 325 I CA -0.126 60.986 61.300 -0.314 0.000 1.129 325 I CB -0.160 37.381 38.000 -0.766 0.000 1.008 325 I HN -0.180 nan 8.210 nan 0.000 0.413 326 A N 0.156 122.866 122.820 -0.183 0.000 1.927 326 A HA -0.317 4.153 4.320 0.250 0.000 0.220 326 A C 2.297 179.842 177.584 -0.065 0.000 1.185 326 A CA 2.298 54.300 52.037 -0.059 0.000 0.639 326 A CB -0.709 18.247 19.000 -0.074 0.000 0.820 326 A HN 0.593 nan 8.150 nan 0.000 0.451 327 E N -0.646 119.508 120.200 -0.076 0.000 2.058 327 E HA -0.268 4.232 4.350 0.250 0.000 0.194 327 E C 1.916 178.451 176.600 -0.109 0.000 0.997 327 E CA 1.728 58.086 56.400 -0.069 0.000 0.801 327 E CB -0.075 29.601 29.700 -0.040 0.000 0.746 327 E HN 0.664 nan 8.360 nan 0.000 0.450 328 E N 0.190 120.328 120.200 -0.104 0.000 2.076 328 E HA -0.040 4.460 4.350 0.250 0.000 0.190 328 E C 1.790 178.292 176.600 -0.163 0.000 0.979 328 E CA 1.057 57.396 56.400 -0.103 0.000 0.807 328 E CB -0.302 29.365 29.700 -0.056 0.000 0.761 328 E HN 0.362 nan 8.360 nan 0.000 0.454 329 A N 1.012 123.706 122.820 -0.211 0.000 1.978 329 A HA -0.211 4.259 4.320 0.250 0.000 0.220 329 A C 2.247 179.558 177.584 -0.455 0.000 1.170 329 A CA 1.912 53.797 52.037 -0.254 0.000 0.636 329 A CB -0.873 17.998 19.000 -0.214 0.000 0.810 329 A HN 0.329 nan 8.150 nan 0.000 0.448 330 S N -0.206 115.083 115.700 -0.685 0.000 2.469 330 S HA -0.116 4.504 4.470 0.250 0.000 0.238 330 S C 1.432 175.757 174.600 -0.459 0.000 0.998 330 S CA 1.418 59.011 58.200 -1.012 0.000 0.957 330 S CB -0.260 62.478 63.200 -0.770 0.000 0.764 330 S HN 0.672 nan 8.310 nan 0.000 0.514 331 K N 0.917 121.151 120.400 -0.277 0.000 2.358 331 K HA 0.286 4.756 4.320 0.250 0.000 0.197 331 K C 0.242 176.773 176.600 -0.115 0.000 1.025 331 K CA 0.152 56.345 56.287 -0.157 0.000 1.104 331 K CB 0.902 33.337 32.500 -0.107 0.000 0.855 331 K HN 0.482 nan 8.250 nan 0.000 0.531 332 V N -3.110 116.728 119.914 -0.127 0.000 3.046 332 V HA 0.229 4.500 4.120 0.250 0.000 0.316 332 V C 1.271 177.324 176.094 -0.068 0.000 1.104 332 V CA -1.300 60.953 62.300 -0.079 0.000 1.006 332 V CB 1.340 33.131 31.823 -0.054 0.000 1.058 332 V HN 0.176 nan 8.190 nan 0.000 0.440 333 c N 2.219 120.787 118.600 -0.054 0.000 2.429 333 c HA 0.267 4.987 4.570 0.250 0.000 0.277 333 c C 0.662 174.741 174.090 -0.019 0.000 1.262 333 c CA 0.870 57.174 56.329 -0.041 0.000 1.733 333 c CB -1.369 41.067 42.510 -0.123 0.000 2.010 333 c HN 0.717 nan 8.230 nan 0.000 0.483 334 L N -0.211 121.009 121.223 -0.005 0.000 2.465 334 L HA 0.635 5.125 4.340 0.250 0.000 0.257 334 L C -0.683 176.238 176.870 0.085 0.000 0.988 334 L CA -0.336 54.537 54.840 0.055 0.000 0.827 334 L CB 1.845 43.959 42.059 0.090 0.000 1.397 334 L HN 0.152 nan 8.230 nan 0.000 0.410 335 A N 0.543 123.445 122.820 0.136 0.000 2.343 335 A HA 0.740 5.210 4.320 0.250 0.000 0.316 335 A C -1.661 176.126 177.584 0.338 0.000 1.104 335 A CA -0.314 51.840 52.037 0.194 0.000 0.768 335 A CB 0.997 20.045 19.000 0.079 0.000 1.213 335 A HN 0.781 nan 8.150 nan 0.000 0.456 336 H N 1.209 120.394 119.070 0.192 0.000 2.589 336 H HA 0.603 5.307 4.556 0.248 0.000 0.351 336 H C -1.327 173.875 175.328 -0.210 0.000 1.074 336 H CA -0.492 55.550 56.048 -0.010 0.000 1.203 336 H CB 1.489 31.197 29.762 -0.090 0.000 1.558 336 H HN 0.649 nan 8.280 nan 0.000 0.522 337 L N 5.319 125.971 121.223 -0.952 0.000 2.282 337 L HA 0.456 4.946 4.340 0.250 0.000 0.288 337 L C -1.666 174.740 176.870 -0.774 0.000 1.033 337 L CA -0.082 54.165 54.840 -0.987 0.000 0.807 337 L CB 0.052 41.138 42.059 -1.622 0.000 1.209 337 L HN 0.522 nan 8.230 nan 0.000 0.423 338 F N 3.838 123.578 119.950 -0.350 0.000 2.426 338 F HA 0.641 5.319 4.527 0.251 0.000 0.348 338 F C 0.607 176.280 175.800 -0.212 0.000 1.124 338 F CA -0.204 57.587 58.000 -0.350 0.000 1.008 338 F CB 2.012 40.544 39.000 -0.780 0.000 1.139 338 F HN 0.565 nan 8.300 nan 0.000 0.452 339 T N 2.013 116.672 114.554 0.175 0.000 2.742 339 T HA 0.470 4.970 4.350 0.250 0.000 0.282 339 T C -2.048 172.910 174.700 0.431 0.000 1.025 339 T CA -0.457 61.809 62.100 0.276 0.000 1.020 339 T CB 1.128 70.040 68.868 0.073 0.000 1.317 339 T HN 0.430 nan 8.240 nan 0.000 0.538 340 Y N 2.329 122.701 120.300 0.120 0.000 2.563 340 Y HA 0.434 5.135 4.550 0.251 0.000 0.351 340 Y C -0.762 175.046 175.900 -0.154 0.000 1.087 340 Y CA -0.484 57.622 58.100 0.009 0.000 1.272 340 Y CB 0.322 38.808 38.460 0.042 0.000 1.095 340 Y HN 0.675 nan 8.280 nan 0.000 0.620 341 Q N 1.210 120.741 119.800 -0.448 0.000 2.377 341 Q HA 0.352 4.842 4.340 0.250 0.000 0.279 341 Q C -1.745 173.829 176.000 -0.710 0.000 1.049 341 Q CA -1.134 54.363 55.803 -0.511 0.000 0.825 341 Q CB 2.312 30.824 28.738 -0.378 0.000 1.401 341 Q HN 0.259 nan 8.270 nan 0.000 0.404 342 D N 2.282 122.374 120.400 -0.513 0.000 2.483 342 D HA 0.230 5.021 4.640 0.250 0.000 0.220 342 D C -0.905 175.212 176.300 -0.305 0.000 1.173 342 D CA -0.263 53.487 54.000 -0.417 0.000 0.964 342 D CB -0.115 40.510 40.800 -0.292 0.000 1.046 342 D HN 0.278 nan 8.370 nan 0.000 0.517 343 F N 1.740 121.615 119.950 -0.124 0.000 2.602 343 F HA 0.008 4.686 4.527 0.251 0.000 0.367 343 F C 1.536 177.265 175.800 -0.119 0.000 1.126 343 F CA -0.127 57.825 58.000 -0.081 0.000 1.321 343 F CB 0.239 39.198 39.000 -0.068 0.000 1.094 343 F HN 0.164 nan 8.300 nan 0.000 0.594 344 D N 3.582 124.060 120.400 0.129 0.000 2.449 344 D HA 0.012 4.802 4.640 0.250 0.000 0.236 344 D C 0.868 177.171 176.300 0.005 0.000 1.149 344 D CA 0.528 54.548 54.000 0.034 0.000 0.878 344 D CB 0.299 41.125 40.800 0.042 0.000 1.198 344 D HN 0.555 nan 8.370 nan 0.000 0.446 345 M N 0.716 120.307 119.600 -0.016 0.000 2.461 345 M HA -0.262 4.368 4.480 0.250 0.000 0.203 345 M C 0.912 177.198 176.300 -0.023 0.000 0.428 345 M CA 0.823 56.132 55.300 0.015 0.000 0.509 345 M CB -2.008 30.610 32.600 0.031 0.000 1.851 345 M HN 0.811 nan 8.290 nan 0.000 0.834 346 G N -1.028 107.654 108.800 -0.196 0.000 2.159 346 G HA2 -0.236 3.875 3.960 0.250 0.000 0.256 346 G HA3 -0.236 3.875 3.960 0.250 0.000 0.256 346 G C 0.030 174.862 174.900 -0.113 0.000 0.977 346 G CA 0.437 45.354 45.100 -0.306 0.000 0.652 346 G HN 0.531 nan 8.290 nan 0.000 0.531 347 T N 0.714 115.244 114.554 -0.040 0.000 2.870 347 T HA 0.462 4.963 4.350 0.250 0.000 0.300 347 T C 1.750 176.510 174.700 0.101 0.000 0.989 347 T CA 0.379 62.485 62.100 0.011 0.000 1.139 347 T CB 1.317 70.166 68.868 -0.032 0.000 0.920 347 T HN 0.230 nan 8.240 nan 0.000 0.537 348 L N 2.098 123.361 121.223 0.067 0.000 2.425 348 L HA 0.428 4.918 4.340 0.250 0.000 0.215 348 L C 1.361 178.322 176.870 0.151 0.000 1.065 348 L CA 0.120 55.032 54.840 0.120 0.000 0.842 348 L CB 0.183 42.279 42.059 0.063 0.000 1.033 348 L HN 0.792 nan 8.230 nan 0.000 0.474 349 G N -0.799 108.029 108.800 0.046 0.000 2.600 349 G HA2 0.580 4.690 3.960 0.250 0.000 0.293 349 G HA3 0.580 4.690 3.960 0.250 0.000 0.293 349 G C -2.368 172.495 174.900 -0.061 0.000 1.408 349 G CA -0.316 44.790 45.100 0.009 0.000 0.782 349 G HN -0.193 nan 8.290 nan 0.000 0.482 350 L N -0.808 120.368 121.223 -0.079 0.000 2.653 350 L HA 0.894 5.385 4.340 0.250 0.000 0.257 350 L C -0.714 176.089 176.870 -0.113 0.000 0.969 350 L CA 0.174 54.945 54.840 -0.116 0.000 0.869 350 L CB 2.058 43.955 42.059 -0.271 0.000 1.439 350 L HN 1.849 nan 8.230 nan 0.000 0.414 351 A N 1.685 124.414 122.820 -0.152 0.000 2.605 351 A HA 0.677 5.147 4.320 0.250 0.000 0.294 351 A C -2.158 175.273 177.584 -0.256 0.000 1.062 351 A CA -0.497 51.460 52.037 -0.134 0.000 0.682 351 A CB 0.755 19.848 19.000 0.155 0.000 1.278 351 A HN 0.477 nan 8.150 nan 0.000 0.410 352 Y N 0.424 120.727 120.300 0.005 0.000 2.309 352 Y HA 0.413 5.114 4.550 0.252 0.000 0.327 352 Y C 0.745 176.646 175.900 0.001 0.000 1.172 352 Y CA -0.079 58.004 58.100 -0.029 0.000 1.280 352 Y CB 1.130 39.583 38.460 -0.012 0.000 1.234 352 Y HN 0.406 nan 8.280 nan 0.000 0.512 353 V N 3.817 123.799 119.914 0.114 0.000 2.530 353 V HA 0.380 4.650 4.120 0.250 0.000 0.282 353 V C 0.821 176.965 176.094 0.082 0.000 1.048 353 V CA -0.582 61.772 62.300 0.089 0.000 0.997 353 V CB 0.665 32.499 31.823 0.019 0.000 0.987 353 V HN 0.972 nan 8.190 nan 0.000 0.477 354 G N 2.944 111.791 108.800 0.078 0.000 2.616 354 G HA2 0.520 4.630 3.960 0.250 0.000 0.268 354 G HA3 0.520 4.630 3.960 0.250 0.000 0.268 354 G C -0.263 174.625 174.900 -0.020 0.000 1.213 354 G CA -0.063 45.048 45.100 0.019 0.000 0.926 354 G HN 0.869 nan 8.290 nan 0.000 0.523 355 S N -0.964 114.700 115.700 -0.060 0.000 2.547 355 S HA 0.585 5.205 4.470 0.250 0.000 0.270 355 S C -2.167 172.367 174.600 -0.110 0.000 1.150 355 S CA -0.835 57.319 58.200 -0.076 0.000 0.850 355 S CB 2.288 65.448 63.200 -0.067 0.000 1.118 355 S HN 0.302 nan 8.310 nan 0.000 0.461 356 P HA 0.033 nan 4.420 nan 0.000 0.229 356 P C -0.142 177.084 177.300 -0.122 0.000 1.160 356 P CA 0.169 63.184 63.100 -0.141 0.000 0.777 356 P CB -0.040 31.574 31.700 -0.145 0.000 0.814 357 R N 0.639 121.077 120.500 -0.105 0.000 2.473 357 R HA 0.159 4.649 4.340 0.250 0.000 0.315 357 R C 1.614 177.849 176.300 -0.108 0.000 0.972 357 R CA 0.126 56.167 56.100 -0.099 0.000 1.047 357 R CB 0.060 30.302 30.300 -0.096 0.000 0.932 357 R HN 0.069 nan 8.270 nan 0.000 0.411 358 A N 4.048 126.809 122.820 -0.098 0.000 2.032 358 A HA -0.177 4.293 4.320 0.250 0.000 0.221 358 A C 0.953 178.478 177.584 -0.098 0.000 1.165 358 A CA 1.330 53.312 52.037 -0.092 0.000 0.645 358 A CB -0.023 18.932 19.000 -0.075 0.000 0.807 358 A HN 0.670 nan 8.150 nan 0.000 0.453 359 N N 0.400 119.031 118.700 -0.116 0.000 2.546 359 N HA 0.122 5.013 4.740 0.250 0.000 0.286 359 N C -0.405 174.943 175.510 -0.270 0.000 1.259 359 N CA 0.560 53.517 53.050 -0.156 0.000 0.939 359 N CB 0.520 38.937 38.487 -0.117 0.000 1.243 359 N HN 0.551 nan 8.380 nan 0.000 0.511 360 S N -1.000 114.545 115.700 -0.259 0.000 2.638 360 S HA 0.437 5.057 4.470 0.250 0.000 0.298 360 S C 0.649 175.036 174.600 -0.355 0.000 1.111 360 S CA -0.527 57.482 58.200 -0.318 0.000 1.027 360 S CB 1.809 64.908 63.200 -0.167 0.000 1.064 360 S HN 0.207 nan 8.310 nan 0.000 0.525 361 H N 1.428 120.444 119.070 -0.091 0.000 2.379 361 H HA 0.281 4.986 4.556 0.249 0.000 0.308 361 H C 1.554 176.807 175.328 -0.125 0.000 1.047 361 H CA 0.717 56.693 56.048 -0.120 0.000 1.371 361 H CB -0.924 28.705 29.762 -0.221 0.000 1.449 361 H HN 0.807 nan 8.280 nan 0.000 0.564 362 G N 0.113 108.899 108.800 -0.024 0.000 2.614 362 G HA2 0.343 4.453 3.960 0.250 0.000 0.239 362 G HA3 0.343 4.453 3.960 0.250 0.000 0.239 362 G C 0.540 175.466 174.900 0.044 0.000 1.240 362 G CA 0.669 45.760 45.100 -0.015 0.000 0.842 362 G HN 0.668 nan 8.290 nan 0.000 0.584 363 G N -1.303 107.563 108.800 0.111 0.000 2.642 363 G HA2 0.131 4.241 3.960 0.250 0.000 0.231 363 G HA3 0.131 4.241 3.960 0.250 0.000 0.231 363 G C 0.411 175.338 174.900 0.045 0.000 1.338 363 G CA 0.512 45.668 45.100 0.094 0.000 0.883 363 G HN 2.240 nan 8.290 nan 0.000 0.570 364 V N -2.555 117.348 119.914 -0.018 0.000 2.843 364 V HA 0.324 4.595 4.120 0.250 0.000 0.305 364 V C 1.353 177.445 176.094 -0.003 0.000 1.120 364 V CA 0.080 62.353 62.300 -0.046 0.000 1.254 364 V CB -0.628 31.106 31.823 -0.148 0.000 0.901 364 V HN 2.514 nan 8.190 nan 0.000 0.503 365 c N 4.547 123.167 118.600 0.032 0.000 0.399 365 c HA -0.056 4.664 4.570 0.250 0.000 0.064 365 c C -1.611 172.515 174.090 0.060 0.000 0.220 365 c CA -0.313 56.039 56.329 0.040 0.000 1.056 365 c CB -1.624 40.898 42.510 0.020 0.000 3.131 365 c HN 1.165 nan 8.230 nan 0.000 1.076 366 P HA 0.218 nan 4.420 nan 0.000 0.276 366 P C -0.658 176.827 177.300 0.308 0.000 1.264 366 P CA 0.583 63.791 63.100 0.179 0.000 0.769 366 P CB 0.814 32.447 31.700 -0.112 0.000 0.840 367 K N 3.773 124.382 120.400 0.348 0.000 2.521 367 K HA 0.421 4.891 4.320 0.250 0.000 0.248 367 K C -0.333 176.370 176.600 0.173 0.000 0.978 367 K CA -0.784 55.649 56.287 0.244 0.000 0.947 367 K CB 1.430 34.013 32.500 0.139 0.000 1.165 367 K HN 0.504 nan 8.250 nan 0.000 0.445 368 A N 3.759 126.572 122.820 -0.012 0.000 2.603 368 A HA -0.051 4.419 4.320 0.250 0.000 0.235 368 A C -0.788 176.671 177.584 -0.209 0.000 1.035 368 A CA 0.602 52.367 52.037 -0.453 0.000 0.755 368 A CB -0.246 18.620 19.000 -0.223 0.000 0.954 368 A HN 0.629 nan 8.150 nan 0.000 0.511 369 Y N 2.794 122.764 120.300 -0.550 0.000 2.349 369 Y HA 0.429 5.132 4.550 0.254 0.000 0.324 369 Y C -0.757 174.950 175.900 -0.321 0.000 1.005 369 Y CA -1.237 56.550 58.100 -0.522 0.000 1.240 369 Y CB 0.647 38.648 38.460 -0.764 0.000 1.117 369 Y HN 0.700 nan 8.280 nan 0.000 0.463 370 Y N 4.602 124.503 120.300 -0.665 0.000 2.620 370 Y HA 0.315 5.015 4.550 0.250 0.000 0.330 370 Y C 0.003 175.519 175.900 -0.640 0.000 1.186 370 Y CA 0.654 58.440 58.100 -0.523 0.000 1.467 370 Y CB 0.770 39.014 38.460 -0.360 0.000 1.262 370 Y HN 0.582 nan 8.280 nan 0.000 0.550 371 S N 8.097 123.111 115.700 -1.143 0.000 2.566 371 S HA 0.396 5.016 4.470 0.250 0.000 0.324 371 S C -1.917 172.168 174.600 -0.858 0.000 1.081 371 S CA -1.727 56.026 58.200 -0.745 0.000 1.105 371 S CB 1.230 64.244 63.200 -0.310 0.000 0.981 371 S HN 0.598 nan 8.310 nan 0.000 0.464 372 P HA -0.127 nan 4.420 nan 0.000 0.215 372 P C 0.014 177.240 177.300 -0.124 0.000 1.163 372 P CA 0.851 63.831 63.100 -0.200 0.000 0.894 372 P CB 0.002 31.686 31.700 -0.028 0.000 0.791 373 V N -0.477 119.400 119.914 -0.062 0.000 2.529 373 V HA 0.303 4.573 4.120 0.250 0.000 0.292 373 V C 1.720 177.882 176.094 0.113 0.000 1.028 373 V CA 1.408 63.721 62.300 0.022 0.000 1.074 373 V CB -0.316 31.515 31.823 0.013 0.000 0.958 373 V HN 0.629 nan 8.190 nan 0.000 0.481 374 G N 3.737 112.613 108.800 0.127 0.000 2.253 374 G HA2 -0.317 3.793 3.960 0.250 0.000 0.251 374 G HA3 -0.317 3.793 3.960 0.250 0.000 0.251 374 G C 0.427 175.329 174.900 0.003 0.000 0.998 374 G CA 0.136 45.344 45.100 0.182 0.000 0.621 374 G HN 0.853 nan 8.290 nan 0.000 0.524 375 K N -0.171 120.179 120.400 -0.084 0.000 3.730 375 K HA -0.252 4.218 4.320 0.250 0.000 0.276 375 K C 0.496 177.042 176.600 -0.091 0.000 0.904 375 K CA 1.803 58.039 56.287 -0.084 0.000 0.741 375 K CB -1.247 31.305 32.500 0.086 0.000 1.542 375 K HN 1.085 nan 8.250 nan 0.000 0.446 376 K N -0.781 119.436 120.400 -0.305 0.000 2.522 376 K HA 0.403 4.874 4.320 0.250 0.000 0.275 376 K C -1.003 175.419 176.600 -0.297 0.000 1.006 376 K CA -1.192 54.963 56.287 -0.220 0.000 0.890 376 K CB 1.268 33.596 32.500 -0.287 0.000 1.475 376 K HN -0.128 nan 8.250 nan 0.000 0.441 377 N N 1.357 119.953 118.700 -0.174 0.000 2.479 377 N HA 0.411 5.301 4.740 0.250 0.000 0.285 377 N C -0.346 174.970 175.510 -0.323 0.000 1.075 377 N CA -0.410 52.495 53.050 -0.241 0.000 0.967 377 N CB 0.969 39.357 38.487 -0.165 0.000 1.137 377 N HN 0.612 nan 8.380 nan 0.000 0.472 378 I N -1.328 118.982 120.570 -0.433 0.000 3.002 378 I HA 0.597 4.918 4.170 0.250 0.000 0.310 378 I C -1.349 174.451 176.117 -0.529 0.000 1.087 378 I CA -0.916 60.193 61.300 -0.318 0.000 1.017 378 I CB 1.749 39.644 38.000 -0.175 0.000 1.226 378 I HN 0.214 nan 8.210 nan 0.000 0.443 379 Y N 2.775 123.001 120.300 -0.123 0.000 2.425 379 Y HA 0.524 5.223 4.550 0.249 0.000 0.344 379 Y C 0.136 175.939 175.900 -0.163 0.000 0.969 379 Y CA -0.882 57.151 58.100 -0.111 0.000 1.052 379 Y CB 2.130 40.539 38.460 -0.085 0.000 1.215 379 Y HN 0.399 nan 8.280 nan 0.000 0.451 380 L N 3.148 124.308 121.223 -0.105 0.000 2.848 380 L HA 0.164 4.654 4.340 0.250 0.000 0.240 380 L C 0.368 177.226 176.870 -0.020 0.000 1.232 380 L CA -0.100 54.557 54.840 -0.306 0.000 1.031 380 L CB -0.348 41.256 42.059 -0.758 0.000 1.338 380 L HN 0.633 nan 8.230 nan 0.000 0.509 381 N N 0.192 118.945 118.700 0.088 0.000 3.052 381 N HA 0.022 4.913 4.740 0.250 0.000 0.302 381 N C -0.159 175.451 175.510 0.168 0.000 1.332 381 N CA -0.115 53.009 53.050 0.122 0.000 1.129 381 N CB 0.157 38.695 38.487 0.085 0.000 1.436 381 N HN 0.237 nan 8.380 nan 0.000 0.536 382 S N -1.980 113.882 115.700 0.269 0.000 2.661 382 S HA 0.963 5.584 4.470 0.250 0.000 0.285 382 S C -0.129 174.623 174.600 0.254 0.000 1.138 382 S CA -0.564 57.809 58.200 0.289 0.000 0.855 382 S CB 2.224 65.603 63.200 0.298 0.000 1.136 382 S HN 0.489 nan 8.310 nan 0.000 0.484 383 G N -0.396 108.481 108.800 0.129 0.000 2.559 383 G HA2 0.624 4.734 3.960 0.250 0.000 0.291 383 G HA3 0.624 4.734 3.960 0.250 0.000 0.291 383 G C -1.946 172.584 174.900 -0.618 0.000 1.424 383 G CA -0.400 44.657 45.100 -0.072 0.000 0.786 383 G HN 1.555 nan 8.290 nan 0.000 0.485 384 L N -2.743 118.097 121.223 -0.638 0.000 2.469 384 L HA 0.981 5.471 4.340 0.250 0.000 0.256 384 L C -0.544 176.069 176.870 -0.429 0.000 1.006 384 L CA -0.845 53.483 54.840 -0.853 0.000 0.832 384 L CB 1.770 43.500 42.059 -0.548 0.000 1.421 384 L HN 0.505 nan 8.230 nan 0.000 0.410 385 T N 0.674 115.000 114.554 -0.381 0.000 2.881 385 T HA 0.665 5.165 4.350 0.250 0.000 0.290 385 T C -0.970 173.776 174.700 0.077 0.000 1.000 385 T CA -0.530 61.547 62.100 -0.039 0.000 0.978 385 T CB 1.630 70.497 68.868 -0.002 0.000 0.997 385 T HN 0.831 nan 8.240 nan 0.000 0.443 386 S N 1.105 116.922 115.700 0.196 0.000 2.482 386 S HA 0.521 5.142 4.470 0.250 0.000 0.303 386 S C 0.894 175.601 174.600 0.178 0.000 1.091 386 S CA -0.614 57.687 58.200 0.169 0.000 1.057 386 S CB 0.882 64.100 63.200 0.030 0.000 1.031 386 S HN 0.818 nan 8.310 nan 0.000 0.485 387 T N 1.088 115.789 114.554 0.244 0.000 3.223 387 T HA 0.355 4.855 4.350 0.250 0.000 0.259 387 T C 0.126 174.828 174.700 0.002 0.000 1.015 387 T CA -0.312 61.932 62.100 0.239 0.000 0.908 387 T CB -0.344 68.776 68.868 0.420 0.000 1.054 387 T HN 0.484 nan 8.240 nan 0.000 0.567 388 K N 1.178 121.382 120.400 -0.326 0.000 2.345 388 K HA 0.570 5.041 4.320 0.250 0.000 0.255 388 K C -1.734 174.654 176.600 -0.354 0.000 0.934 388 K CA -0.718 55.206 56.287 -0.603 0.000 0.801 388 K CB 1.108 32.813 32.500 -1.326 0.000 1.137 388 K HN 0.097 nan 8.250 nan 0.000 0.424 389 N N 2.678 121.242 118.700 -0.227 0.000 2.452 389 N HA 0.215 5.105 4.740 0.250 0.000 0.277 389 N C -1.704 173.759 175.510 -0.078 0.000 1.078 389 N CA -0.229 52.693 53.050 -0.214 0.000 0.947 389 N CB 0.544 38.957 38.487 -0.123 0.000 1.655 389 N HN 0.685 nan 8.380 nan 0.000 0.490 390 Y N 1.752 122.009 120.300 -0.071 0.000 3.234 390 Y HA -0.222 4.476 4.550 0.247 0.000 0.207 390 Y C 1.389 177.253 175.900 -0.061 0.000 1.316 390 Y CA 1.019 59.089 58.100 -0.051 0.000 1.309 390 Y CB -1.418 37.026 38.460 -0.028 0.000 1.408 390 Y HN 0.950 nan 8.280 nan 0.000 0.544 391 G N 0.158 108.955 108.800 -0.004 0.000 2.168 391 G HA2 -0.328 3.782 3.960 0.250 0.000 0.257 391 G HA3 -0.328 3.782 3.960 0.250 0.000 0.257 391 G C 0.038 174.927 174.900 -0.019 0.000 0.997 391 G CA 0.836 45.919 45.100 -0.027 0.000 0.708 391 G HN 0.820 nan 8.290 nan 0.000 0.520 392 K N -1.709 118.677 120.400 -0.022 0.000 2.555 392 K HA 0.650 5.120 4.320 0.250 0.000 0.279 392 K C -0.658 175.955 176.600 0.020 0.000 0.986 392 K CA -0.854 55.444 56.287 0.019 0.000 0.880 392 K CB 0.737 33.262 32.500 0.041 0.000 1.474 392 K HN -0.014 nan 8.250 nan 0.000 0.433 393 T N 2.575 117.193 114.554 0.106 0.000 2.834 393 T HA 0.216 4.716 4.350 0.250 0.000 0.298 393 T C 0.770 175.532 174.700 0.104 0.000 0.966 393 T CA -0.628 61.571 62.100 0.165 0.000 1.141 393 T CB -0.199 68.780 68.868 0.185 0.000 0.905 393 T HN 0.521 nan 8.240 nan 0.000 0.535 394 I N 1.382 122.015 120.570 0.105 0.000 3.004 394 I HA 0.362 4.682 4.170 0.250 0.000 0.287 394 I C 0.212 176.400 176.117 0.119 0.000 1.144 394 I CA -0.902 60.460 61.300 0.103 0.000 1.353 394 I CB 0.291 38.356 38.000 0.109 0.000 1.417 394 I HN 0.427 nan 8.210 nan 0.000 0.602 395 L N 2.860 124.143 121.223 0.101 0.000 2.452 395 L HA 0.105 4.595 4.340 0.250 0.000 0.267 395 L C 1.703 178.653 176.870 0.132 0.000 1.188 395 L CA -0.208 54.691 54.840 0.097 0.000 0.821 395 L CB 0.539 42.636 42.059 0.064 0.000 1.102 395 L HN 0.784 nan 8.230 nan 0.000 0.470 396 T N 0.322 114.958 114.554 0.136 0.000 2.684 396 T HA -0.205 4.295 4.350 0.250 0.000 0.267 396 T C 1.711 176.476 174.700 0.108 0.000 1.036 396 T CA 2.031 64.226 62.100 0.158 0.000 1.148 396 T CB -0.178 68.759 68.868 0.114 0.000 0.863 396 T HN 0.690 nan 8.240 nan 0.000 0.436 397 K N 1.449 121.891 120.400 0.070 0.000 2.209 397 K HA -0.076 4.395 4.320 0.250 0.000 0.204 397 K C 1.888 178.524 176.600 0.061 0.000 1.048 397 K CA 1.464 57.780 56.287 0.047 0.000 0.940 397 K CB -0.145 32.366 32.500 0.018 0.000 0.729 397 K HN 0.379 nan 8.250 nan 0.000 0.451 398 E N 0.904 121.151 120.200 0.078 0.000 2.112 398 E HA -0.076 4.425 4.350 0.250 0.000 0.190 398 E C 2.182 178.857 176.600 0.125 0.000 0.979 398 E CA 0.819 57.270 56.400 0.085 0.000 0.814 398 E CB -0.093 29.657 29.700 0.083 0.000 0.762 398 E HN 0.494 nan 8.360 nan 0.000 0.460 399 A N 1.930 124.854 122.820 0.172 0.000 1.902 399 A HA -0.240 4.230 4.320 0.250 0.000 0.217 399 A C 1.658 179.374 177.584 0.219 0.000 1.181 399 A CA 1.865 54.048 52.037 0.245 0.000 0.623 399 A CB -0.469 18.742 19.000 0.351 0.000 0.818 399 A HN 0.085 nan 8.150 nan 0.000 0.443 400 D N 0.148 120.642 120.400 0.158 0.000 2.133 400 D HA -0.151 4.639 4.640 0.250 0.000 0.195 400 D C 1.876 178.253 176.300 0.128 0.000 0.997 400 D CA 1.231 55.306 54.000 0.126 0.000 0.840 400 D CB -0.390 40.455 40.800 0.074 0.000 0.947 400 D HN 0.483 nan 8.370 nan 0.000 0.452 401 L N 0.058 121.344 121.223 0.105 0.000 2.093 401 L HA -0.115 4.375 4.340 0.250 0.000 0.208 401 L C 2.498 179.449 176.870 0.134 0.000 1.085 401 L CA 0.427 55.322 54.840 0.091 0.000 0.755 401 L CB -0.324 41.769 42.059 0.056 0.000 0.904 401 L HN -0.050 nan 8.230 nan 0.000 0.435 402 V N -0.472 119.528 119.914 0.143 0.000 2.261 402 V HA -0.291 3.979 4.120 0.250 0.000 0.246 402 V C 2.566 178.787 176.094 0.211 0.000 1.047 402 V CA 2.462 64.856 62.300 0.157 0.000 1.015 402 V CB -0.812 31.107 31.823 0.161 0.000 0.642 402 V HN 0.460 nan 8.190 nan 0.000 0.446 403 T N -0.534 114.140 114.554 0.199 0.000 2.746 403 T HA -0.197 4.303 4.350 0.250 0.000 0.267 403 T C 1.952 176.741 174.700 0.148 0.000 1.039 403 T CA 2.049 64.225 62.100 0.127 0.000 1.142 403 T CB -0.421 68.540 68.868 0.154 0.000 0.866 403 T HN 0.549 nan 8.240 nan 0.000 0.444 404 T N 0.546 115.225 114.554 0.209 0.000 2.720 404 T HA -0.162 4.338 4.350 0.250 0.000 0.268 404 T C 1.755 176.643 174.700 0.313 0.000 1.037 404 T CA 1.768 64.050 62.100 0.302 0.000 1.144 404 T CB -0.416 68.555 68.868 0.171 0.000 0.864 404 T HN 0.612 nan 8.240 nan 0.000 0.444 405 H N 1.056 120.205 119.070 0.131 0.000 2.321 405 H HA -0.053 4.634 4.556 0.219 0.000 0.300 405 H C 2.310 177.709 175.328 0.118 0.000 1.087 405 H CA 1.591 57.696 56.048 0.095 0.000 1.319 405 H CB 0.122 29.932 29.762 0.081 0.000 1.379 405 H HN 0.142 nan 8.280 nan 0.000 0.501 406 E N 0.309 120.720 120.200 0.351 0.000 2.047 406 E HA -0.118 4.382 4.350 0.250 0.000 0.191 406 E C 2.318 179.095 176.600 0.296 0.000 0.987 406 E CA 0.471 57.091 56.400 0.366 0.000 0.799 406 E CB -0.428 29.506 29.700 0.390 0.000 0.752 406 E HN 0.372 nan 8.360 nan 0.000 0.449 407 L N 0.767 122.131 121.223 0.235 0.000 2.191 407 L HA -0.052 4.438 4.340 0.250 0.000 0.212 407 L C 2.257 179.359 176.870 0.387 0.000 1.103 407 L CA 1.717 56.705 54.840 0.246 0.000 0.769 407 L CB -1.353 40.733 42.059 0.045 0.000 0.908 407 L HN 0.178 nan 8.230 nan 0.000 0.438 408 G N -1.834 107.187 108.800 0.369 0.000 2.418 408 G HA2 -0.273 3.837 3.960 0.250 0.000 0.217 408 G HA3 -0.273 3.837 3.960 0.250 0.000 0.217 408 G C 1.539 176.544 174.900 0.176 0.000 1.158 408 G CA 0.575 45.868 45.100 0.323 0.000 0.771 408 G HN 0.413 nan 8.290 nan 0.000 0.545 409 H N 0.708 119.860 119.070 0.137 0.000 2.321 409 H HA -0.040 4.703 4.556 0.312 0.000 0.300 409 H C 2.626 178.034 175.328 0.133 0.000 1.087 409 H CA 1.409 57.499 56.048 0.070 0.000 1.319 409 H CB -0.545 29.233 29.762 0.027 0.000 1.379 409 H HN 0.434 nan 8.280 nan 0.000 0.501 410 N N -0.024 118.881 118.700 0.342 0.000 2.094 410 N HA -0.168 4.723 4.740 0.250 0.000 0.191 410 N C 1.280 176.928 175.510 0.230 0.000 1.023 410 N CA 0.820 54.037 53.050 0.278 0.000 0.857 410 N CB -0.189 38.482 38.487 0.306 0.000 1.013 410 N HN 0.094 nan 8.380 nan 0.000 0.426 411 F N -0.355 119.640 119.950 0.076 0.000 2.699 411 F HA 0.113 4.792 4.527 0.253 0.000 0.298 411 F C 1.876 177.624 175.800 -0.087 0.000 1.154 411 F CA 0.764 58.759 58.000 -0.009 0.000 1.457 411 F CB 0.143 39.117 39.000 -0.045 0.000 1.106 411 F HN 0.138 nan 8.300 nan 0.000 0.585 412 G N -0.866 108.000 108.800 0.110 0.000 2.229 412 G HA2 -0.032 4.078 3.960 0.250 0.000 0.189 412 G HA3 -0.032 4.078 3.960 0.250 0.000 0.189 412 G C 0.290 175.218 174.900 0.047 0.000 1.000 412 G CA -0.341 44.779 45.100 0.034 0.000 0.663 412 G HN 0.524 nan 8.290 nan 0.000 0.493 413 A N 0.714 123.577 122.820 0.071 0.000 2.401 413 A HA 0.650 5.120 4.320 0.250 0.000 0.259 413 A C 0.637 178.277 177.584 0.094 0.000 1.103 413 A CA 0.093 52.165 52.037 0.059 0.000 0.789 413 A CB 0.458 19.492 19.000 0.058 0.000 1.035 413 A HN 0.319 nan 8.150 nan 0.000 0.491 414 E N 0.737 120.979 120.200 0.070 0.000 2.790 414 E HA 0.223 4.724 4.350 0.250 0.000 0.256 414 E C -0.542 176.092 176.600 0.058 0.000 1.246 414 E CA -0.442 55.988 56.400 0.050 0.000 1.041 414 E CB 0.251 29.968 29.700 0.028 0.000 1.272 414 E HN 0.802 nan 8.360 nan 0.000 0.603 415 H N 0.275 119.432 119.070 0.145 0.000 2.629 415 H HA 0.078 4.735 4.556 0.168 0.000 0.357 415 H C -0.358 175.010 175.328 0.067 0.000 1.121 415 H CA -0.460 55.647 56.048 0.098 0.000 1.406 415 H CB 0.619 30.430 29.762 0.081 0.000 1.456 415 H HN 0.131 nan 8.280 nan 0.000 0.579 416 D N 4.210 124.744 120.400 0.223 0.000 2.389 416 D HA 0.069 4.859 4.640 0.250 0.000 0.247 416 D C -1.987 174.403 176.300 0.150 0.000 1.128 416 D CA -1.029 53.093 54.000 0.205 0.000 0.884 416 D CB 1.101 42.097 40.800 0.327 0.000 1.194 416 D HN 0.408 nan 8.370 nan 0.000 0.441 417 P HA 0.300 nan 4.420 nan 0.000 0.285 417 P C -0.796 176.611 177.300 0.179 0.000 1.280 417 P CA -0.679 62.495 63.100 0.123 0.000 0.862 417 P CB 1.652 33.408 31.700 0.093 0.000 1.153 418 D N -0.623 119.878 120.400 0.168 0.000 2.312 418 D HA 0.566 5.356 4.640 0.250 0.000 0.248 418 D C 0.898 177.263 176.300 0.108 0.000 1.086 418 D CA 0.552 54.654 54.000 0.170 0.000 0.948 418 D CB 1.145 42.041 40.800 0.161 0.000 1.162 418 D HN 0.753 nan 8.370 nan 0.000 0.446 419 G N -0.629 108.224 108.800 0.088 0.000 2.331 419 G HA2 -0.142 3.968 3.960 0.250 0.000 0.402 419 G HA3 -0.142 3.968 3.960 0.250 0.000 0.402 419 G C 0.511 175.444 174.900 0.055 0.000 1.275 419 G CA -0.642 44.496 45.100 0.063 0.000 1.003 419 G HN 0.403 nan 8.290 nan 0.000 0.500 420 L N 0.701 121.950 121.223 0.043 0.000 2.263 420 L HA -0.053 4.437 4.340 0.250 0.000 0.216 420 L C 3.205 180.098 176.870 0.038 0.000 1.111 420 L CA 1.928 56.789 54.840 0.035 0.000 0.773 420 L CB -0.586 41.489 42.059 0.027 0.000 0.906 420 L HN 0.834 nan 8.230 nan 0.000 0.439 421 A N -0.618 122.229 122.820 0.045 0.000 2.121 421 A HA -0.162 4.308 4.320 0.250 0.000 0.218 421 A C 1.198 178.812 177.584 0.051 0.000 1.154 421 A CA 0.798 52.861 52.037 0.043 0.000 0.679 421 A CB -0.248 18.781 19.000 0.048 0.000 0.795 421 A HN 0.574 nan 8.150 nan 0.000 0.458 422 E N -2.953 117.287 120.200 0.067 0.000 2.637 422 E HA -0.222 4.278 4.350 0.250 0.000 0.265 422 E C 0.148 176.828 176.600 0.134 0.000 1.073 422 E CA 0.433 56.885 56.400 0.087 0.000 0.778 422 E CB -2.380 27.361 29.700 0.069 0.000 1.362 422 E HN 0.701 nan 8.360 nan 0.000 0.413 423 c N 0.055 118.738 118.600 0.138 0.000 2.754 423 c HA 0.426 5.147 4.570 0.250 0.000 0.276 423 c C 1.181 175.459 174.090 0.314 0.000 1.264 423 c CA 0.571 57.004 56.329 0.174 0.000 1.700 423 c CB -0.438 42.139 42.510 0.113 0.000 1.885 423 c HN 0.535 nan 8.230 nan 0.000 0.607 424 A N 1.028 123.991 122.820 0.238 0.000 3.409 424 A HA 0.534 5.005 4.320 0.250 0.000 0.282 424 A C -2.836 174.765 177.584 0.028 0.000 1.064 424 A CA -0.561 51.567 52.037 0.152 0.000 0.889 424 A CB -0.061 19.063 19.000 0.207 0.000 1.251 424 A HN 0.233 nan 8.150 nan 0.000 0.538 425 P HA 0.166 nan 4.420 nan 0.000 0.270 425 P C 0.024 177.250 177.300 -0.124 0.000 1.223 425 P CA -0.191 62.882 63.100 -0.046 0.000 0.785 425 P CB 0.614 32.285 31.700 -0.049 0.000 0.923 426 N N 0.675 119.309 118.700 -0.109 0.000 2.347 426 N HA -0.005 4.885 4.740 0.250 0.000 0.253 426 N C 1.040 176.432 175.510 -0.196 0.000 1.274 426 N CA -0.233 52.733 53.050 -0.139 0.000 0.941 426 N CB -0.029 38.400 38.487 -0.097 0.000 1.200 426 N HN 0.517 nan 8.380 nan 0.000 0.514 427 E N -0.309 119.751 120.200 -0.234 0.000 2.515 427 E HA -0.135 4.365 4.350 0.250 0.000 0.201 427 E C -0.361 176.096 176.600 -0.238 0.000 1.071 427 E CA 0.743 56.937 56.400 -0.343 0.000 0.880 427 E CB 0.176 29.656 29.700 -0.367 0.000 0.828 427 E HN 0.394 nan 8.360 nan 0.000 0.540 428 D N -0.320 119.987 120.400 -0.154 0.000 2.338 428 D HA -0.026 4.764 4.640 0.250 0.000 0.208 428 D C 0.858 177.104 176.300 -0.089 0.000 0.997 428 D CA 0.484 54.422 54.000 -0.103 0.000 0.880 428 D CB 0.305 41.061 40.800 -0.072 0.000 0.980 428 D HN 0.126 nan 8.370 nan 0.000 0.509 429 Q N -0.389 119.352 119.800 -0.099 0.000 2.280 429 Q HA 0.359 4.849 4.340 0.250 0.000 0.202 429 Q C 0.748 176.685 176.000 -0.105 0.000 0.903 429 Q CA 0.301 56.058 55.803 -0.077 0.000 0.948 429 Q CB 1.039 29.744 28.738 -0.054 0.000 1.058 429 Q HN 0.275 nan 8.270 nan 0.000 0.493 430 G N -0.708 108.007 108.800 -0.141 0.000 2.211 430 G HA2 -0.086 4.024 3.960 0.250 0.000 0.201 430 G HA3 -0.086 4.024 3.960 0.250 0.000 0.201 430 G C 0.487 175.252 174.900 -0.226 0.000 0.997 430 G CA -0.420 44.585 45.100 -0.158 0.000 0.652 430 G HN 0.806 nan 8.290 nan 0.000 0.500 431 G N -0.417 108.213 108.800 -0.283 0.000 2.725 431 G HA2 0.037 4.147 3.960 0.250 0.000 0.220 431 G HA3 0.037 4.147 3.960 0.250 0.000 0.220 431 G C -0.130 174.563 174.900 -0.345 0.000 1.357 431 G CA 0.221 45.130 45.100 -0.317 0.000 0.866 431 G HN 0.906 nan 8.290 nan 0.000 0.548 432 K N -0.666 119.553 120.400 -0.302 0.000 2.107 432 K HA 0.530 5.001 4.320 0.250 0.000 0.251 432 K C -0.264 176.175 176.600 -0.269 0.000 1.012 432 K CA -0.266 55.850 56.287 -0.286 0.000 0.920 432 K CB 0.601 32.865 32.500 -0.393 0.000 1.033 432 K HN 0.419 nan 8.250 nan 0.000 0.478 433 Y N -0.428 119.880 120.300 0.013 0.000 2.374 433 Y HA 0.007 4.673 4.550 0.192 0.000 0.322 433 Y C 1.455 177.370 175.900 0.025 0.000 1.275 433 Y CA -0.304 57.800 58.100 0.005 0.000 1.307 433 Y CB 0.924 39.399 38.460 0.025 0.000 1.282 433 Y HN 0.300 nan 8.280 nan 0.000 0.509 434 V N 1.640 121.599 119.914 0.075 0.000 2.453 434 V HA -0.283 3.988 4.120 0.250 0.000 0.252 434 V C 1.501 177.714 176.094 0.198 0.000 1.068 434 V CA 1.880 64.184 62.300 0.007 0.000 1.070 434 V CB -0.335 31.309 31.823 -0.297 0.000 0.664 434 V HN 0.715 nan 8.190 nan 0.000 0.461 435 M N -0.987 118.724 119.600 0.186 0.000 2.633 435 M HA 0.146 4.776 4.480 0.250 0.000 0.226 435 M C 0.306 176.833 176.300 0.379 0.000 1.137 435 M CA -0.496 54.941 55.300 0.229 0.000 1.020 435 M CB -1.392 31.285 32.600 0.129 0.000 1.675 435 M HN 0.406 nan 8.290 nan 0.000 0.500 436 Y N 3.629 124.067 120.300 0.230 0.000 2.497 436 Y HA 0.079 4.741 4.550 0.186 0.000 0.334 436 Y C -1.158 174.783 175.900 0.067 0.000 1.199 436 Y CA -1.251 56.934 58.100 0.143 0.000 1.425 436 Y CB 0.610 39.121 38.460 0.086 0.000 1.291 436 Y HN 0.100 nan 8.280 nan 0.000 0.562 437 P HA -0.143 nan 4.420 nan 0.000 0.220 437 P C -0.166 176.935 177.300 -0.333 0.000 1.148 437 P CA 1.422 64.112 63.100 -0.684 0.000 0.803 437 P CB 0.381 31.618 31.700 -0.772 0.000 0.782 438 I N 0.710 121.207 120.570 -0.122 0.000 2.315 438 I HA 0.273 4.593 4.170 0.250 0.000 0.291 438 I C 0.783 176.980 176.117 0.132 0.000 1.006 438 I CA -2.036 59.306 61.300 0.070 0.000 1.265 438 I CB 0.135 38.263 38.000 0.213 0.000 1.387 438 I HN -0.131 nan 8.210 nan 0.000 0.475 439 A N 7.143 129.980 122.820 0.027 0.000 2.573 439 A HA 0.240 4.710 4.320 0.250 0.000 0.250 439 A C 0.602 178.221 177.584 0.060 0.000 1.049 439 A CA -0.142 51.905 52.037 0.016 0.000 0.767 439 A CB -0.384 18.618 19.000 0.004 0.000 0.965 439 A HN 0.682 nan 8.150 nan 0.000 0.514 440 V N 2.214 122.165 119.914 0.062 0.000 2.924 440 V HA 0.334 4.604 4.120 0.250 0.000 0.305 440 V C 1.331 177.435 176.094 0.016 0.000 1.073 440 V CA 0.287 62.612 62.300 0.043 0.000 1.098 440 V CB 0.706 32.549 31.823 0.032 0.000 1.000 440 V HN 1.310 nan 8.190 nan 0.000 0.484 441 S N 1.475 117.172 115.700 -0.005 0.000 2.402 441 S HA 0.167 4.787 4.470 0.250 0.000 0.229 441 S C 1.706 176.267 174.600 -0.065 0.000 1.021 441 S CA 1.105 59.281 58.200 -0.040 0.000 0.974 441 S CB -0.432 62.715 63.200 -0.088 0.000 0.800 441 S HN 2.662 nan 8.310 nan 0.000 0.484 442 G N 0.942 109.688 108.800 -0.090 0.000 2.176 442 G HA2 -0.200 3.911 3.960 0.250 0.000 0.232 442 G HA3 -0.200 3.911 3.960 0.250 0.000 0.232 442 G C 0.358 175.166 174.900 -0.154 0.000 0.986 442 G CA 0.356 45.403 45.100 -0.087 0.000 0.643 442 G HN 0.507 nan 8.290 nan 0.000 0.522 443 D N 0.389 120.609 120.400 -0.299 0.000 2.277 443 D HA 0.102 4.893 4.640 0.250 0.000 0.208 443 D C 0.859 176.874 176.300 -0.475 0.000 0.962 443 D CA 0.756 54.502 54.000 -0.424 0.000 0.865 443 D CB 0.010 40.438 40.800 -0.621 0.000 0.939 443 D HN 0.621 nan 8.370 nan 0.000 0.510 444 H N 0.533 119.560 119.070 -0.072 0.000 2.533 444 H HA 0.203 4.905 4.556 0.243 0.000 0.343 444 H C 1.273 176.538 175.328 -0.106 0.000 1.160 444 H CA -0.425 55.568 56.048 -0.093 0.000 1.218 444 H CB 1.655 31.346 29.762 -0.118 0.000 1.566 444 H HN -0.180 nan 8.280 nan 0.000 0.522 445 E N 1.432 121.645 120.200 0.023 0.000 2.114 445 E HA -0.184 4.316 4.350 0.250 0.000 0.199 445 E C 1.002 177.549 176.600 -0.088 0.000 1.008 445 E CA 1.193 57.571 56.400 -0.037 0.000 0.810 445 E CB 0.118 29.796 29.700 -0.037 0.000 0.739 445 E HN 0.514 nan 8.360 nan 0.000 0.456 446 N N 0.610 119.200 118.700 -0.184 0.000 2.494 446 N HA -0.031 4.859 4.740 0.250 0.000 0.182 446 N C 1.300 176.648 175.510 -0.271 0.000 1.076 446 N CA 0.221 53.046 53.050 -0.374 0.000 0.908 446 N CB -0.398 37.519 38.487 -0.949 0.000 0.967 446 N HN 0.326 nan 8.380 nan 0.000 0.449 447 N N 0.936 119.546 118.700 -0.150 0.000 2.137 447 N HA -0.107 4.783 4.740 0.250 0.000 0.190 447 N C 0.475 175.938 175.510 -0.077 0.000 1.017 447 N CA 0.910 53.907 53.050 -0.088 0.000 0.859 447 N CB 0.024 38.479 38.487 -0.054 0.000 1.002 447 N HN 0.192 nan 8.380 nan 0.000 0.428 448 K N 0.398 120.752 120.400 -0.077 0.000 2.684 448 K HA 0.262 4.732 4.320 0.250 0.000 0.215 448 K C -0.476 176.057 176.600 -0.112 0.000 1.073 448 K CA 0.107 56.343 56.287 -0.086 0.000 1.197 448 K CB 0.300 32.770 32.500 -0.050 0.000 0.955 448 K HN 0.170 nan 8.250 nan 0.000 0.473 449 M N -0.320 119.220 119.600 -0.100 0.000 2.631 449 M HA 0.393 5.023 4.480 0.250 0.000 0.288 449 M C -0.988 175.278 176.300 -0.058 0.000 1.260 449 M CA -0.915 54.365 55.300 -0.033 0.000 0.842 449 M CB 1.711 34.415 32.600 0.174 0.000 1.743 449 M HN -0.166 nan 8.290 nan 0.000 0.461 450 F N 0.632 120.598 119.950 0.027 0.000 2.404 450 F HA 0.452 5.111 4.527 0.220 0.000 0.339 450 F C 0.910 176.504 175.800 -0.344 0.000 1.105 450 F CA -0.370 57.598 58.000 -0.054 0.000 1.087 450 F CB 1.543 40.502 39.000 -0.069 0.000 1.143 450 F HN 0.567 nan 8.300 nan 0.000 0.491 451 S N 1.996 117.484 115.700 -0.353 0.000 2.617 451 S HA 0.095 4.716 4.470 0.250 0.000 0.259 451 S C 0.917 175.324 174.600 -0.321 0.000 1.301 451 S CA -0.724 56.952 58.200 -0.873 0.000 0.984 451 S CB 0.890 63.805 63.200 -0.475 0.000 0.954 451 S HN 0.632 nan 8.310 nan 0.000 0.572 452 Q N 0.006 119.635 119.800 -0.286 0.000 2.170 452 Q HA -0.061 4.430 4.340 0.250 0.000 0.203 452 Q C 2.469 178.447 176.000 -0.036 0.000 0.976 452 Q CA 1.302 57.036 55.803 -0.115 0.000 0.858 452 Q CB -1.270 27.415 28.738 -0.089 0.000 0.907 452 Q HN 0.836 nan 8.270 nan 0.000 0.433 453 c N 0.209 118.793 118.600 -0.026 0.000 2.432 453 c HA -0.087 4.633 4.570 0.250 0.000 0.277 453 c C 2.978 177.104 174.090 0.060 0.000 1.249 453 c CA 1.011 57.357 56.329 0.027 0.000 1.725 453 c CB -0.950 41.590 42.510 0.050 0.000 2.028 453 c HN 0.472 nan 8.230 nan 0.000 0.477 454 S N 0.313 116.068 115.700 0.091 0.000 2.368 454 S HA -0.146 4.474 4.470 0.250 0.000 0.224 454 S C 1.872 176.571 174.600 0.165 0.000 1.029 454 S CA 1.194 59.489 58.200 0.159 0.000 0.988 454 S CB -0.231 63.172 63.200 0.337 0.000 0.838 454 S HN 0.631 nan 8.310 nan 0.000 0.462 455 K N 1.326 121.840 120.400 0.190 0.000 2.063 455 K HA -0.209 4.261 4.320 0.250 0.000 0.208 455 K C 2.545 179.274 176.600 0.215 0.000 1.048 455 K CA 1.585 58.054 56.287 0.303 0.000 0.928 455 K CB -0.256 32.339 32.500 0.158 0.000 0.713 455 K HN 0.608 nan 8.250 nan 0.000 0.442 456 Q N 0.194 120.055 119.800 0.102 0.000 2.119 456 Q HA -0.078 4.412 4.340 0.250 0.000 0.201 456 Q C 1.902 177.951 176.000 0.081 0.000 0.972 456 Q CA 1.682 57.531 55.803 0.077 0.000 0.847 456 Q CB -0.163 28.592 28.738 0.029 0.000 0.903 456 Q HN 0.013 nan 8.270 nan 0.000 0.433 457 S N 1.169 116.901 115.700 0.053 0.000 2.371 457 S HA -0.007 4.613 4.470 0.250 0.000 0.224 457 S C 1.943 176.523 174.600 -0.033 0.000 1.029 457 S CA 1.087 59.296 58.200 0.015 0.000 0.978 457 S CB -0.170 63.043 63.200 0.023 0.000 0.833 457 S HN 0.325 nan 8.310 nan 0.000 0.466 458 I N 0.157 120.690 120.570 -0.062 0.000 2.353 458 I HA -0.157 4.163 4.170 0.250 0.000 0.248 458 I C 2.265 178.227 176.117 -0.257 0.000 1.119 458 I CA 1.131 62.294 61.300 -0.228 0.000 1.417 458 I CB -0.359 37.308 38.000 -0.556 0.000 1.078 458 I HN 0.261 nan 8.210 nan 0.000 0.421 459 Y N 2.389 122.553 120.300 -0.227 0.000 2.081 459 Y HA -0.322 4.375 4.550 0.245 0.000 0.280 459 Y C 2.462 178.181 175.900 -0.302 0.000 1.163 459 Y CA 1.754 59.704 58.100 -0.249 0.000 1.135 459 Y CB -0.297 38.070 38.460 -0.155 0.000 0.970 459 Y HN -0.023 nan 8.280 nan 0.000 0.498 460 K N -0.930 119.342 120.400 -0.212 0.000 2.063 460 K HA -0.164 4.306 4.320 0.250 0.000 0.208 460 K C 1.998 178.411 176.600 -0.312 0.000 1.048 460 K CA 1.994 58.113 56.287 -0.281 0.000 0.928 460 K CB -0.395 32.037 32.500 -0.114 0.000 0.713 460 K HN 0.331 nan 8.250 nan 0.000 0.442 461 T N 1.586 115.983 114.554 -0.261 0.000 2.737 461 T HA -0.049 4.451 4.350 0.250 0.000 0.265 461 T C 1.950 176.434 174.700 -0.360 0.000 1.038 461 T CA 0.994 62.938 62.100 -0.260 0.000 1.144 461 T CB -0.151 68.597 68.868 -0.199 0.000 0.866 461 T HN 0.118 nan 8.240 nan 0.000 0.434 462 I N 0.990 121.308 120.570 -0.421 0.000 2.179 462 I HA -0.168 4.152 4.170 0.250 0.000 0.242 462 I C 2.736 178.585 176.117 -0.446 0.000 1.088 462 I CA 1.389 62.385 61.300 -0.507 0.000 1.357 462 I CB -0.368 37.356 38.000 -0.460 0.000 1.051 462 I HN 0.326 nan 8.210 nan 0.000 0.409 463 E N 0.155 120.059 120.200 -0.492 0.000 2.209 463 E HA -0.249 4.251 4.350 0.250 0.000 0.196 463 E C 2.194 178.611 176.600 -0.304 0.000 0.993 463 E CA 1.434 57.574 56.400 -0.434 0.000 0.819 463 E CB 0.096 29.311 29.700 -0.810 0.000 0.745 463 E HN 0.355 nan 8.360 nan 0.000 0.477 464 S N -0.709 114.802 115.700 -0.315 0.000 2.427 464 S HA 0.029 4.649 4.470 0.250 0.000 0.224 464 S C 1.619 176.077 174.600 -0.238 0.000 1.047 464 S CA 0.238 58.295 58.200 -0.237 0.000 0.953 464 S CB 0.181 63.255 63.200 -0.211 0.000 0.824 464 S HN 0.044 nan 8.310 nan 0.000 0.502 465 K N 1.509 121.717 120.400 -0.319 0.000 2.356 465 K HA 0.373 4.844 4.320 0.250 0.000 0.195 465 K C 2.072 178.372 176.600 -0.501 0.000 1.037 465 K CA 0.779 56.865 56.287 -0.335 0.000 1.014 465 K CB -0.612 31.699 32.500 -0.315 0.000 0.815 465 K HN 0.398 nan 8.250 nan 0.000 0.507 466 A N 1.691 124.072 122.820 -0.732 0.000 1.908 466 A HA -0.244 4.227 4.320 0.250 0.000 0.218 466 A C 2.182 179.618 177.584 -0.247 0.000 1.181 466 A CA 1.753 53.249 52.037 -0.902 0.000 0.627 466 A CB -0.508 18.200 19.000 -0.487 0.000 0.818 466 A HN 0.424 nan 8.150 nan 0.000 0.445 467 Q N -0.945 118.765 119.800 -0.150 0.000 2.364 467 Q HA -0.212 4.278 4.340 0.250 0.000 0.207 467 Q C 1.800 177.782 176.000 -0.031 0.000 0.970 467 Q CA 1.645 57.418 55.803 -0.049 0.000 0.888 467 Q CB -0.039 28.672 28.738 -0.046 0.000 0.951 467 Q HN 0.702 nan 8.270 nan 0.000 0.469 468 E N -0.626 119.538 120.200 -0.059 0.000 2.051 468 E HA -0.102 4.398 4.350 0.250 0.000 0.189 468 E C 1.515 178.133 176.600 0.030 0.000 0.979 468 E CA 1.634 58.020 56.400 -0.024 0.000 0.803 468 E CB 0.187 29.858 29.700 -0.049 0.000 0.761 468 E HN 0.555 nan 8.360 nan 0.000 0.451 469 c N -1.646 117.013 118.600 0.098 0.000 4.343 469 c HA 0.491 5.211 4.570 0.250 0.000 0.364 469 c C -0.045 174.201 174.090 0.260 0.000 1.825 469 c CA -0.982 55.432 56.329 0.141 0.000 1.833 469 c CB -1.070 41.507 42.510 0.111 0.000 3.065 469 c HN 0.024 nan 8.230 nan 0.000 0.632 470 F N 3.254 123.185 119.950 -0.032 0.000 2.410 470 F HA 0.591 5.265 4.527 0.245 0.000 0.334 470 F C 0.794 176.586 175.800 -0.015 0.000 1.134 470 F CA 0.486 58.477 58.000 -0.015 0.000 1.227 470 F CB 0.497 39.511 39.000 0.022 0.000 1.194 470 F HN 0.367 nan 8.300 nan 0.000 0.571 471 Q N 0.144 119.995 119.800 0.086 0.000 2.668 471 Q HA 0.346 4.837 4.340 0.250 0.000 0.298 471 Q C -0.963 175.039 176.000 0.004 0.000 1.071 471 Q CA -1.229 54.593 55.803 0.033 0.000 0.789 471 Q CB 2.412 31.147 28.738 -0.006 0.000 1.497 471 Q HN 0.662 nan 8.270 nan 0.000 0.460 472 E N 0.673 120.869 120.200 -0.008 0.000 2.366 472 E HA 0.231 4.731 4.350 0.250 0.000 0.266 472 E C -0.554 176.026 176.600 -0.034 0.000 1.051 472 E CA -0.643 55.742 56.400 -0.025 0.000 0.884 472 E CB 1.183 30.871 29.700 -0.020 0.000 1.006 472 E HN 0.345 nan 8.360 nan 0.000 0.417 473 R N 2.042 122.516 120.500 -0.043 0.000 2.537 473 R HA 0.093 4.584 4.340 0.250 0.000 0.280 473 R C -0.611 175.673 176.300 -0.027 0.000 1.058 473 R CA -0.046 56.031 56.100 -0.038 0.000 1.057 473 R CB 0.691 30.968 30.300 -0.038 0.000 0.973 473 R HN 0.624 nan 8.270 nan 0.000 0.438 474 S N 0.000 115.686 115.700 -0.023 0.000 2.498 474 S HA 0.000 4.620 4.470 0.250 0.000 0.327 474 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 474 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517