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 3g42_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 0.000 176.285 176.300 -0.026 0.000 1.140 221 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 221 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 222 K N 4.062 124.475 120.400 0.021 0.000 2.307 222 K HA 0.335 4.655 4.320 0.001 0.000 0.240 222 K C -0.015 176.661 176.600 0.127 0.000 1.214 222 K CA 0.269 56.609 56.287 0.087 0.000 1.149 222 K CB -0.803 31.773 32.500 0.127 0.000 1.668 222 K HN 0.776 nan 8.250 nan 0.000 0.314 223 N N -1.324 117.340 118.700 -0.060 0.000 2.197 223 N HA 0.030 4.771 4.740 0.001 0.000 0.228 223 N C -0.643 174.769 175.510 -0.164 0.000 1.212 223 N CA -0.513 52.345 53.050 -0.320 0.000 0.883 223 N CB 0.719 38.681 38.487 -0.874 0.000 1.107 223 N HN -0.164 nan 8.380 nan 0.000 0.519 224 T N 0.802 115.262 114.554 -0.157 0.000 2.812 224 T HA 0.232 4.582 4.350 0.001 0.000 0.282 224 T C -0.945 173.435 174.700 -0.534 0.000 0.990 224 T CA -0.532 61.396 62.100 -0.287 0.000 0.960 224 T CB 1.849 70.625 68.868 -0.153 0.000 0.948 224 T HN 0.219 nan 8.240 nan 0.000 0.438 225 c N 5.914 124.085 118.600 -0.715 0.000 2.281 225 c HA 0.418 4.988 4.570 0.001 0.000 0.336 225 c C 0.267 174.196 174.090 -0.268 0.000 1.217 225 c CA -0.911 55.011 56.329 -0.679 0.000 1.730 225 c CB -1.279 40.825 42.510 -0.676 0.000 2.338 225 c HN 0.625 nan 8.230 nan 0.000 0.521 226 K N 5.903 126.198 120.400 -0.174 0.000 2.298 226 K HA 0.491 4.812 4.320 0.001 0.000 0.280 226 K C -0.332 176.236 176.600 -0.054 0.000 1.032 226 K CA 0.110 56.344 56.287 -0.088 0.000 0.958 226 K CB 0.909 33.373 32.500 -0.060 0.000 0.978 226 K HN 0.717 nan 8.250 nan 0.000 0.472 227 L N 2.418 123.630 121.223 -0.018 0.000 2.333 227 L HA 0.484 4.825 4.340 0.001 0.000 0.269 227 L C -0.366 176.534 176.870 0.049 0.000 1.010 227 L CA -1.463 53.392 54.840 0.025 0.000 0.818 227 L CB 1.247 43.339 42.059 0.053 0.000 1.306 227 L HN 0.309 nan 8.230 nan 0.000 0.430 228 L N 2.499 123.769 121.223 0.079 0.000 2.280 228 L HA 0.571 4.912 4.340 0.001 0.000 0.287 228 L C -0.849 176.121 176.870 0.166 0.000 1.023 228 L CA -0.149 54.748 54.840 0.094 0.000 0.819 228 L CB 1.540 43.642 42.059 0.072 0.000 1.212 228 L HN 0.271 nan 8.230 nan 0.000 0.420 229 V N 6.113 126.128 119.914 0.167 0.000 2.370 229 V HA 0.570 4.690 4.120 0.001 0.000 0.283 229 V C -0.356 175.864 176.094 0.210 0.000 1.023 229 V CA -0.538 61.902 62.300 0.234 0.000 0.857 229 V CB 1.755 33.696 31.823 0.196 0.000 0.985 229 V HN 0.579 nan 8.190 nan 0.000 0.443 230 V N 3.977 124.036 119.914 0.240 0.000 2.540 230 V HA 0.807 4.927 4.120 0.001 0.000 0.302 230 V C 0.169 176.356 176.094 0.155 0.000 1.035 230 V CA -0.615 61.810 62.300 0.209 0.000 0.873 230 V CB 1.856 33.858 31.823 0.300 0.000 0.992 230 V HN 0.942 nan 8.190 nan 0.000 0.428 231 A N 3.456 126.355 122.820 0.133 0.000 2.273 231 A HA 0.724 5.044 4.320 0.001 0.000 0.315 231 A C -0.209 177.493 177.584 0.196 0.000 1.256 231 A CA -0.664 51.428 52.037 0.093 0.000 0.851 231 A CB 0.555 19.602 19.000 0.078 0.000 1.172 231 A HN 0.920 nan 8.150 nan 0.000 0.508 232 D N 1.578 122.106 120.400 0.213 0.000 2.414 232 D HA -0.049 4.591 4.640 0.001 0.000 0.251 232 D C 1.319 177.741 176.300 0.203 0.000 1.252 232 D CA 0.164 54.291 54.000 0.212 0.000 0.999 232 D CB 0.094 40.993 40.800 0.164 0.000 1.093 232 D HN 0.703 nan 8.370 nan 0.000 0.515 233 H N -0.236 118.948 119.070 0.191 0.000 2.489 233 H HA -0.051 4.505 4.556 0.001 0.000 0.295 233 H C 1.268 176.750 175.328 0.257 0.000 1.082 233 H CA 1.008 57.177 56.048 0.201 0.000 1.295 233 H CB -0.059 29.784 29.762 0.135 0.000 1.380 233 H HN 0.374 nan 8.280 nan 0.000 0.548 234 R N -0.345 120.015 120.500 -0.233 0.000 2.062 234 R HA -0.032 4.308 4.340 0.001 0.000 0.226 234 R C 2.256 178.701 176.300 0.242 0.000 1.125 234 R CA 1.112 57.259 56.100 0.079 0.000 0.966 234 R CB -0.512 29.850 30.300 0.103 0.000 0.861 234 R HN 0.235 nan 8.270 nan 0.000 0.433 235 F N 1.021 121.046 119.950 0.124 0.000 2.171 235 F HA -0.249 4.278 4.527 0.001 0.000 0.300 235 F C 2.279 178.083 175.800 0.007 0.000 1.090 235 F CA 1.195 59.248 58.000 0.088 0.000 1.293 235 F CB -0.284 38.800 39.000 0.139 0.000 1.013 235 F HN -0.026 nan 8.300 nan 0.000 0.486 236 Y N 1.168 121.558 120.300 0.149 0.000 2.114 236 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 236 Y C 2.794 178.603 175.900 -0.151 0.000 1.143 236 Y CA 2.440 60.564 58.100 0.039 0.000 1.135 236 Y CB -0.788 37.720 38.460 0.080 0.000 0.980 236 Y HN 0.079 nan 8.280 nan 0.000 0.499 237 R N -1.317 118.990 120.500 -0.321 0.000 2.066 237 R HA -0.172 4.169 4.340 0.001 0.000 0.232 237 R C 2.009 177.859 176.300 -0.751 0.000 1.131 237 R CA 2.022 57.743 56.100 -0.633 0.000 0.955 237 R CB -0.684 29.211 30.300 -0.675 0.000 0.851 237 R HN 0.482 nan 8.270 nan 0.000 0.432 238 Y N -0.733 119.319 120.300 -0.414 0.000 2.231 238 Y HA -0.000 4.550 4.550 0.001 0.000 0.294 238 Y C 2.411 177.845 175.900 -0.776 0.000 1.120 238 Y CA 0.489 58.205 58.100 -0.639 0.000 1.141 238 Y CB 0.070 37.927 38.460 -1.005 0.000 1.022 238 Y HN -0.001 nan 8.280 nan 0.000 0.523 239 M N -0.924 118.186 119.600 -0.817 0.000 2.357 239 M HA 0.120 4.600 4.480 0.001 0.000 0.266 239 M C 2.135 178.015 176.300 -0.701 0.000 1.095 239 M CA 1.142 55.862 55.300 -0.967 0.000 1.156 239 M CB -1.261 30.263 32.600 -1.794 0.000 1.365 239 M HN 0.333 nan 8.290 nan 0.000 0.447 240 G N -0.769 107.696 108.800 -0.558 0.000 2.880 240 G HA2 -0.050 3.910 3.960 0.001 0.000 0.209 240 G HA3 -0.050 3.910 3.960 0.001 0.000 0.209 240 G C 0.706 175.386 174.900 -0.366 0.000 1.157 240 G CA -0.160 44.732 45.100 -0.346 0.000 0.779 240 G HN 0.379 nan 8.290 nan 0.000 0.539 241 R N -1.075 119.171 120.500 -0.423 0.000 3.770 241 R HA -0.177 4.163 4.340 0.001 0.000 0.305 241 R C 1.394 177.439 176.300 -0.425 0.000 1.184 241 R CA 0.955 56.840 56.100 -0.357 0.000 0.823 241 R CB -2.259 27.901 30.300 -0.234 0.000 1.285 241 R HN 1.339 nan 8.270 nan 0.000 0.499 242 G N -0.007 108.361 108.800 -0.720 0.000 2.198 242 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 242 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 242 G C -0.165 174.372 174.900 -0.605 0.000 1.025 242 G CA 0.869 45.420 45.100 -0.916 0.000 0.769 242 G HN 0.514 nan 8.290 nan 0.000 0.507 243 E N -0.842 119.077 120.200 -0.468 0.000 2.210 243 E HA 0.371 4.721 4.350 0.001 0.000 0.266 243 E C 0.832 177.490 176.600 0.097 0.000 0.883 243 E CA -0.539 55.803 56.400 -0.096 0.000 0.761 243 E CB 1.790 31.440 29.700 -0.082 0.000 1.156 243 E HN 0.276 nan 8.360 nan 0.000 0.412 244 E N 2.144 122.484 120.200 0.234 0.000 2.051 244 E HA -0.202 4.148 4.350 0.001 0.000 0.192 244 E C 1.701 178.386 176.600 0.141 0.000 0.991 244 E CA 1.874 58.418 56.400 0.240 0.000 0.799 244 E CB 0.179 29.976 29.700 0.161 0.000 0.748 244 E HN 0.530 nan 8.360 nan 0.000 0.449 245 S N -0.176 115.578 115.700 0.090 0.000 2.356 245 S HA -0.171 4.299 4.470 0.001 0.000 0.223 245 S C 2.146 176.787 174.600 0.068 0.000 1.032 245 S CA 1.771 60.010 58.200 0.065 0.000 1.005 245 S CB -0.944 62.281 63.200 0.042 0.000 0.867 245 S HN 0.234 nan 8.310 nan 0.000 0.449 246 T N 2.150 116.733 114.554 0.049 0.000 2.684 246 T HA -0.089 4.262 4.350 0.001 0.000 0.267 246 T C 2.038 176.793 174.700 0.093 0.000 1.036 246 T CA 1.991 64.116 62.100 0.041 0.000 1.148 246 T CB -1.110 67.741 68.868 -0.028 0.000 0.863 246 T HN 0.601 nan 8.240 nan 0.000 0.436 247 T N 1.922 116.542 114.554 0.110 0.000 2.674 247 T HA -0.126 4.224 4.350 0.001 0.000 0.265 247 T C 2.325 177.162 174.700 0.227 0.000 1.039 247 T CA 1.774 64.001 62.100 0.211 0.000 1.150 247 T CB -0.833 68.220 68.868 0.308 0.000 0.864 247 T HN 0.408 nan 8.240 nan 0.000 0.427 248 T N 2.834 117.483 114.554 0.159 0.000 2.652 248 T HA -0.143 4.207 4.350 0.001 0.000 0.267 248 T C 2.041 176.797 174.700 0.092 0.000 1.039 248 T CA 1.300 63.465 62.100 0.107 0.000 1.153 248 T CB -0.505 68.411 68.868 0.081 0.000 0.863 248 T HN 0.307 nan 8.240 nan 0.000 0.428 249 N N 0.457 119.214 118.700 0.094 0.000 2.104 249 N HA -0.099 4.641 4.740 0.001 0.000 0.190 249 N C 1.548 177.106 175.510 0.079 0.000 1.024 249 N CA 1.097 54.188 53.050 0.069 0.000 0.853 249 N CB -0.653 37.870 38.487 0.060 0.000 1.008 249 N HN 0.530 nan 8.380 nan 0.000 0.424 250 Y N 1.443 121.757 120.300 0.023 0.000 2.181 250 Y HA -0.089 4.462 4.550 0.001 0.000 0.288 250 Y C 2.164 178.056 175.900 -0.013 0.000 1.146 250 Y CA 1.386 59.505 58.100 0.031 0.000 1.164 250 Y CB -0.225 38.285 38.460 0.084 0.000 0.982 250 Y HN -0.021 nan 8.280 nan 0.000 0.515 251 L N -0.580 120.732 121.223 0.148 0.000 2.109 251 L HA -0.188 4.152 4.340 0.001 0.000 0.207 251 L C 2.361 179.156 176.870 -0.124 0.000 1.086 251 L CA 1.028 55.796 54.840 -0.121 0.000 0.760 251 L CB -0.468 41.446 42.059 -0.243 0.000 0.910 251 L HN 0.291 nan 8.230 nan 0.000 0.437 252 I N -0.158 120.380 120.570 -0.053 0.000 2.179 252 I HA -0.283 3.888 4.170 0.001 0.000 0.242 252 I C 2.486 178.567 176.117 -0.060 0.000 1.088 252 I CA 1.438 62.713 61.300 -0.040 0.000 1.357 252 I CB -0.260 37.732 38.000 -0.013 0.000 1.051 252 I HN 0.311 nan 8.210 nan 0.000 0.409 253 E N 0.666 120.814 120.200 -0.086 0.000 2.077 253 E HA -0.246 4.104 4.350 0.001 0.000 0.193 253 E C 2.269 178.789 176.600 -0.133 0.000 0.989 253 E CA 1.112 57.447 56.400 -0.108 0.000 0.800 253 E CB -0.111 29.508 29.700 -0.135 0.000 0.746 253 E HN 0.454 nan 8.360 nan 0.000 0.452 254 L N 0.997 122.099 121.223 -0.202 0.000 2.017 254 L HA -0.186 4.154 4.340 0.001 0.000 0.208 254 L C 2.219 179.064 176.870 -0.042 0.000 1.073 254 L CA 0.966 55.713 54.840 -0.155 0.000 0.745 254 L CB -0.080 41.861 42.059 -0.196 0.000 0.894 254 L HN 0.113 nan 8.230 nan 0.000 0.432 255 I N 0.304 120.852 120.570 -0.037 0.000 2.286 255 I HA -0.305 3.865 4.170 0.001 0.000 0.248 255 I C 2.203 178.327 176.117 0.011 0.000 1.115 255 I CA 1.759 63.066 61.300 0.012 0.000 1.392 255 I CB -1.375 36.631 38.000 0.011 0.000 1.065 255 I HN 0.446 nan 8.210 nan 0.000 0.418 256 D N 0.787 121.182 120.400 -0.009 0.000 2.117 256 D HA -0.193 4.447 4.640 0.001 0.000 0.197 256 D C 2.368 178.676 176.300 0.013 0.000 0.987 256 D CA 1.348 55.347 54.000 -0.001 0.000 0.829 256 D CB 0.095 40.885 40.800 -0.016 0.000 0.961 256 D HN 0.183 nan 8.370 nan 0.000 0.460 257 R N -0.405 120.097 120.500 0.003 0.000 2.092 257 R HA -0.026 4.314 4.340 0.001 0.000 0.231 257 R C 2.355 178.689 176.300 0.057 0.000 1.119 257 R CA 0.814 56.922 56.100 0.015 0.000 0.970 257 R CB -0.160 30.134 30.300 -0.010 0.000 0.864 257 R HN 0.176 nan 8.270 nan 0.000 0.440 258 V N 1.262 121.225 119.914 0.083 0.000 2.427 258 V HA -0.216 3.905 4.120 0.001 0.000 0.248 258 V C 1.838 178.074 176.094 0.236 0.000 1.051 258 V CA 2.010 64.409 62.300 0.166 0.000 1.048 258 V CB -0.441 31.477 31.823 0.159 0.000 0.666 258 V HN 0.283 nan 8.190 nan 0.000 0.456 259 D N 0.221 120.703 120.400 0.136 0.000 2.144 259 D HA -0.202 4.438 4.640 0.001 0.000 0.199 259 D C 1.760 178.153 176.300 0.155 0.000 0.984 259 D CA 1.329 55.409 54.000 0.134 0.000 0.834 259 D CB -0.119 40.714 40.800 0.056 0.000 0.955 259 D HN 0.391 nan 8.370 nan 0.000 0.465 260 D N -0.117 120.344 120.400 0.103 0.000 2.123 260 D HA -0.144 4.496 4.640 0.001 0.000 0.196 260 D C 2.277 178.627 176.300 0.084 0.000 0.992 260 D CA 0.678 54.721 54.000 0.072 0.000 0.833 260 D CB -0.245 40.577 40.800 0.038 0.000 0.954 260 D HN 0.385 nan 8.370 nan 0.000 0.455 261 I N -0.053 120.580 120.570 0.105 0.000 2.179 261 I HA -0.308 3.862 4.170 0.001 0.000 0.242 261 I C 2.247 178.411 176.117 0.078 0.000 1.088 261 I CA 1.087 62.420 61.300 0.055 0.000 1.357 261 I CB -0.294 37.716 38.000 0.017 0.000 1.051 261 I HN -0.002 nan 8.210 nan 0.000 0.409 262 Y N 1.173 121.559 120.300 0.143 0.000 2.114 262 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 262 Y C 2.742 178.746 175.900 0.174 0.000 1.143 262 Y CA 1.854 60.084 58.100 0.215 0.000 1.135 262 Y CB -0.468 38.086 38.460 0.155 0.000 0.980 262 Y HN 0.175 nan 8.280 nan 0.000 0.499 263 R N -0.130 120.540 120.500 0.283 0.000 2.280 263 R HA -0.021 4.319 4.340 0.001 0.000 0.207 263 R C 0.823 177.171 176.300 0.080 0.000 1.043 263 R CA 1.384 57.601 56.100 0.196 0.000 1.006 263 R CB -0.381 29.998 30.300 0.132 0.000 0.885 263 R HN 0.190 nan 8.270 nan 0.000 0.467 264 N N 0.473 119.188 118.700 0.025 0.000 2.336 264 N HA 0.019 4.759 4.740 0.001 0.000 0.189 264 N C -0.543 174.891 175.510 -0.127 0.000 1.113 264 N CA 0.389 53.419 53.050 -0.033 0.000 0.858 264 N CB 0.845 39.318 38.487 -0.023 0.000 0.970 264 N HN 0.132 nan 8.380 nan 0.000 0.471 265 T N 0.894 115.301 114.554 -0.245 0.000 2.771 265 T HA 0.430 4.780 4.350 0.001 0.000 0.291 265 T C 0.156 174.464 174.700 -0.652 0.000 0.954 265 T CA -0.524 61.243 62.100 -0.554 0.000 1.045 265 T CB 1.508 69.737 68.868 -1.066 0.000 0.917 265 T HN 0.072 nan 8.240 nan 0.000 0.484 266 A N 3.323 125.874 122.820 -0.449 0.000 2.506 266 A HA 0.335 4.656 4.320 0.001 0.000 0.320 266 A C 0.690 178.101 177.584 -0.287 0.000 1.424 266 A CA -0.764 51.118 52.037 -0.259 0.000 1.044 266 A CB -0.300 18.625 19.000 -0.125 0.000 1.140 266 A HN 1.119 nan 8.150 nan 0.000 0.538 267 W N 1.110 122.443 121.300 0.054 0.000 2.392 267 W HA -0.125 4.536 4.660 0.001 0.000 0.279 267 W C 1.273 177.625 176.519 -0.279 0.000 1.225 267 W CA 1.146 58.490 57.345 -0.002 0.000 1.233 267 W CB 0.226 29.835 29.460 0.248 0.000 1.122 267 W HN 0.817 nan 8.180 nan 0.000 0.561 268 D N -1.336 118.954 120.400 -0.183 0.000 2.402 268 D HA -0.027 4.614 4.640 0.001 0.000 0.216 268 D C 0.339 176.531 176.300 -0.180 0.000 1.128 268 D CA 0.119 53.863 54.000 -0.427 0.000 0.833 268 D CB -0.898 39.568 40.800 -0.556 0.000 0.971 268 D HN 0.026 nan 8.370 nan 0.000 0.503 269 N N -0.331 118.299 118.700 -0.116 0.000 2.713 269 N HA -0.210 4.530 4.740 0.001 0.000 0.251 269 N C 0.338 175.817 175.510 -0.052 0.000 1.117 269 N CA 1.123 54.123 53.050 -0.083 0.000 0.770 269 N CB -1.110 37.333 38.487 -0.073 0.000 1.137 269 N HN 0.601 nan 8.380 nan 0.000 0.566 270 A N -0.588 122.212 122.820 -0.034 0.000 2.364 270 A HA 0.748 5.068 4.320 0.001 0.000 0.193 270 A C 1.465 179.071 177.584 0.037 0.000 1.530 270 A CA 0.636 52.673 52.037 0.001 0.000 1.613 270 A CB -0.457 18.546 19.000 0.005 0.000 1.767 270 A HN 0.186 nan 8.150 nan 0.000 0.657 271 G N -1.185 107.666 108.800 0.084 0.000 3.020 271 G HA2 0.318 4.279 3.960 0.001 0.000 0.217 271 G HA3 0.318 4.279 3.960 0.001 0.000 0.217 271 G C -0.079 174.945 174.900 0.206 0.000 1.144 271 G CA 0.021 45.193 45.100 0.120 0.000 0.760 271 G HN 0.284 nan 8.290 nan 0.000 0.548 272 F N 3.451 123.454 119.950 0.089 0.000 2.600 272 F HA 0.395 4.923 4.527 0.001 0.000 0.345 272 F C 0.831 176.793 175.800 0.269 0.000 1.271 272 F CA -0.781 57.337 58.000 0.196 0.000 1.138 272 F CB -0.264 38.824 39.000 0.148 0.000 1.449 272 F HN 0.122 nan 8.300 nan 0.000 0.645 273 K N 1.603 122.077 120.400 0.124 0.000 2.466 273 K HA 0.783 5.103 4.320 0.001 0.000 0.277 273 K C 0.270 176.998 176.600 0.214 0.000 1.039 273 K CA -0.724 55.665 56.287 0.169 0.000 0.904 273 K CB 1.380 33.909 32.500 0.050 0.000 1.506 273 K HN 0.331 nan 8.250 nan 0.000 0.441 274 G N -0.508 108.403 108.800 0.184 0.000 2.141 274 G HA2 -0.211 3.749 3.960 0.001 0.000 0.231 274 G HA3 -0.211 3.749 3.960 0.001 0.000 0.231 274 G C -1.048 173.871 174.900 0.031 0.000 0.984 274 G CA 0.091 45.232 45.100 0.068 0.000 0.660 274 G HN 0.398 nan 8.290 nan 0.000 0.525 275 Y N 0.800 121.202 120.300 0.169 0.000 2.327 275 Y HA 0.585 5.135 4.550 0.001 0.000 0.336 275 Y C 1.059 177.142 175.900 0.305 0.000 1.035 275 Y CA 0.496 58.749 58.100 0.255 0.000 1.165 275 Y CB 1.738 40.419 38.460 0.367 0.000 1.181 275 Y HN 0.413 nan 8.280 nan 0.000 0.494 276 G N 2.390 111.335 108.800 0.241 0.000 2.846 276 G HA2 0.647 4.607 3.960 0.001 0.000 0.299 276 G HA3 0.647 4.607 3.960 0.001 0.000 0.299 276 G C -1.343 173.552 174.900 -0.008 0.000 1.242 276 G CA -0.884 44.311 45.100 0.158 0.000 0.800 276 G HN 0.638 nan 8.290 nan 0.000 0.538 277 I N -2.811 117.723 120.570 -0.061 0.000 2.957 277 I HA 0.905 5.076 4.170 0.001 0.000 0.310 277 I C -0.977 175.105 176.117 -0.058 0.000 1.063 277 I CA -1.025 60.220 61.300 -0.091 0.000 1.033 277 I CB 2.484 40.405 38.000 -0.131 0.000 1.230 277 I HN 0.582 nan 8.210 nan 0.000 0.447 278 Q N 2.449 122.216 119.800 -0.056 0.000 2.438 278 Q HA 0.509 4.850 4.340 0.001 0.000 0.272 278 Q C -1.795 174.192 176.000 -0.022 0.000 0.994 278 Q CA -0.650 55.132 55.803 -0.035 0.000 0.887 278 Q CB 2.966 31.679 28.738 -0.042 0.000 1.432 278 Q HN 0.736 nan 8.270 nan 0.000 0.392 279 I N 2.918 123.485 120.570 -0.005 0.000 2.471 279 I HA 0.015 4.186 4.170 0.001 0.000 0.286 279 I C 0.944 177.063 176.117 0.004 0.000 1.079 279 I CA 0.339 61.646 61.300 0.010 0.000 1.398 279 I CB 1.055 39.066 38.000 0.018 0.000 1.403 279 I HN 0.790 nan 8.210 nan 0.000 0.530 280 E N 4.838 125.042 120.200 0.007 0.000 2.166 280 E HA 0.035 4.386 4.350 0.001 0.000 0.192 280 E C 0.215 176.822 176.600 0.011 0.000 0.967 280 E CA 0.718 57.118 56.400 0.001 0.000 0.840 280 E CB 0.508 30.204 29.700 -0.008 0.000 0.795 280 E HN 0.643 nan 8.360 nan 0.000 0.470 281 Q N 0.023 119.838 119.800 0.025 0.000 2.352 281 Q HA 0.367 4.708 4.340 0.001 0.000 0.270 281 Q C -1.653 174.379 176.000 0.054 0.000 1.006 281 Q CA -0.455 55.368 55.803 0.033 0.000 0.880 281 Q CB 1.255 30.009 28.738 0.028 0.000 1.392 281 Q HN 0.137 nan 8.270 nan 0.000 0.401 282 I N 3.223 123.825 120.570 0.052 0.000 2.404 282 I HA 0.524 4.694 4.170 0.001 0.000 0.293 282 I C -0.351 175.808 176.117 0.071 0.000 0.992 282 I CA -0.917 60.422 61.300 0.066 0.000 1.149 282 I CB 1.434 39.465 38.000 0.051 0.000 1.315 282 I HN 0.345 nan 8.210 nan 0.000 0.446 283 R N 6.796 127.353 120.500 0.096 0.000 2.337 283 R HA 0.504 4.845 4.340 0.001 0.000 0.319 283 R C -1.038 175.322 176.300 0.100 0.000 0.954 283 R CA -0.814 55.346 56.100 0.100 0.000 0.840 283 R CB 1.785 32.169 30.300 0.140 0.000 1.164 283 R HN 0.453 nan 8.270 nan 0.000 0.472 284 I N 5.659 126.264 120.570 0.057 0.000 2.328 284 I HA 0.286 4.456 4.170 0.001 0.000 0.287 284 I C 0.377 176.458 176.117 -0.059 0.000 1.012 284 I CA -0.714 60.602 61.300 0.027 0.000 1.195 284 I CB 1.042 39.051 38.000 0.016 0.000 1.350 284 I HN 0.344 nan 8.210 nan 0.000 0.464 285 L N 7.017 128.229 121.223 -0.019 0.000 2.295 285 L HA 0.326 4.666 4.340 0.001 0.000 0.288 285 L C 1.355 178.095 176.870 -0.217 0.000 1.079 285 L CA -0.355 54.457 54.840 -0.048 0.000 0.830 285 L CB 0.441 42.547 42.059 0.078 0.000 1.200 285 L HN 0.526 nan 8.230 nan 0.000 0.438 286 K N 1.206 121.362 120.400 -0.408 0.000 2.366 286 K HA 0.025 4.346 4.320 0.001 0.000 0.198 286 K C 0.563 177.070 176.600 -0.155 0.000 1.044 286 K CA 0.372 56.227 56.287 -0.721 0.000 0.973 286 K CB 0.213 32.328 32.500 -0.641 0.000 0.767 286 K HN 0.705 nan 8.250 nan 0.000 0.475 287 S N 0.398 116.062 115.700 -0.059 0.000 2.588 287 S HA 0.438 4.909 4.470 0.001 0.000 0.275 287 S C -2.990 171.562 174.600 -0.081 0.000 1.130 287 S CA -1.839 56.349 58.200 -0.020 0.000 0.855 287 S CB 2.238 65.413 63.200 -0.042 0.000 1.116 287 S HN -0.192 nan 8.310 nan 0.000 0.472 288 P HA 0.142 nan 4.420 nan 0.000 0.269 288 P C -0.897 176.288 177.300 -0.191 0.000 1.209 288 P CA -0.132 62.683 63.100 -0.475 0.000 0.776 288 P CB 0.340 31.620 31.700 -0.700 0.000 0.876 289 Q N 1.958 121.682 119.800 -0.126 0.000 2.281 289 Q HA 0.058 4.398 4.340 0.001 0.000 0.267 289 Q C -0.217 175.712 176.000 -0.119 0.000 1.053 289 Q CA 0.428 56.130 55.803 -0.167 0.000 0.905 289 Q CB -0.145 28.393 28.738 -0.333 0.000 1.195 289 Q HN 0.292 nan 8.270 nan 0.000 0.398 290 E N 2.207 122.341 120.200 -0.110 0.000 2.417 290 E HA 0.155 4.505 4.350 0.001 0.000 0.261 290 E C -1.122 175.444 176.600 -0.058 0.000 1.000 290 E CA -0.052 56.307 56.400 -0.067 0.000 0.919 290 E CB 1.084 30.750 29.700 -0.056 0.000 0.955 290 E HN 0.441 nan 8.360 nan 0.000 0.455 291 V N 4.370 124.273 119.914 -0.019 0.000 2.735 291 V HA 0.269 4.389 4.120 0.001 0.000 0.310 291 V C -0.657 175.443 176.094 0.010 0.000 1.061 291 V CA -0.869 61.433 62.300 0.005 0.000 0.913 291 V CB 1.741 33.591 31.823 0.045 0.000 1.005 291 V HN 0.653 nan 8.190 nan 0.000 0.428 292 K N 7.297 127.705 120.400 0.013 0.000 2.295 292 K HA 0.463 4.784 4.320 0.001 0.000 0.270 292 K C -2.492 174.119 176.600 0.017 0.000 1.011 292 K CA -1.315 54.980 56.287 0.013 0.000 0.953 292 K CB 0.524 33.032 32.500 0.014 0.000 0.956 292 K HN 0.502 nan 8.250 nan 0.000 0.477 293 P HA -0.078 nan 4.420 nan 0.000 0.262 293 P C 0.581 177.893 177.300 0.019 0.000 1.182 293 P CA 1.085 64.195 63.100 0.018 0.000 0.761 293 P CB 0.679 32.388 31.700 0.015 0.000 0.795 294 G N 2.555 111.369 108.800 0.023 0.000 2.279 294 G HA2 -0.173 3.787 3.960 0.001 0.000 0.223 294 G HA3 -0.173 3.787 3.960 0.001 0.000 0.223 294 G C -0.007 174.900 174.900 0.011 0.000 1.015 294 G CA 0.302 45.415 45.100 0.022 0.000 0.621 294 G HN 0.749 nan 8.290 nan 0.000 0.506 295 E N 0.780 120.984 120.200 0.007 0.000 2.243 295 E HA 0.755 5.106 4.350 0.001 0.000 0.260 295 E C -0.074 176.519 176.600 -0.012 0.000 0.985 295 E CA -0.982 55.412 56.400 -0.011 0.000 0.858 295 E CB 1.389 31.097 29.700 0.014 0.000 1.210 295 E HN 0.552 nan 8.360 nan 0.000 0.411 296 K N 0.221 120.601 120.400 -0.032 0.000 2.395 296 K HA 0.613 4.933 4.320 0.001 0.000 0.245 296 K C -1.351 175.372 176.600 0.205 0.000 1.017 296 K CA -1.054 55.247 56.287 0.024 0.000 0.852 296 K CB 1.824 34.193 32.500 -0.218 0.000 1.311 296 K HN 0.688 nan 8.250 nan 0.000 0.452 297 H N -0.245 118.956 119.070 0.218 0.000 3.086 297 H HA 0.101 4.657 4.556 0.001 0.000 0.353 297 H C -0.169 175.330 175.328 0.285 0.000 1.134 297 H CA -0.855 55.319 56.048 0.211 0.000 1.248 297 H CB 0.938 30.750 29.762 0.084 0.000 1.878 297 H HN 0.741 nan 8.280 nan 0.000 0.527 298 Y N 2.652 122.813 120.300 -0.232 0.000 2.365 298 Y HA -0.141 4.409 4.550 0.001 0.000 0.287 298 Y C 0.985 176.907 175.900 0.036 0.000 1.162 298 Y CA 1.644 59.573 58.100 -0.285 0.000 1.260 298 Y CB -0.279 38.007 38.460 -0.290 0.000 0.976 298 Y HN 0.491 nan 8.280 nan 0.000 0.548 299 N N 0.877 119.445 118.700 -0.220 0.000 2.238 299 N HA 0.115 4.855 4.740 0.001 0.000 0.222 299 N C -0.033 175.669 175.510 0.320 0.000 1.133 299 N CA -0.205 52.899 53.050 0.090 0.000 0.854 299 N CB -0.203 38.218 38.487 -0.110 0.000 1.041 299 N HN 0.536 nan 8.380 nan 0.000 0.510 300 M N -1.776 118.053 119.600 0.382 0.000 2.226 300 M HA 0.392 4.873 4.480 0.001 0.000 0.324 300 M C 1.262 177.736 176.300 0.290 0.000 1.112 300 M CA -0.113 55.347 55.300 0.266 0.000 1.176 300 M CB 0.806 33.577 32.600 0.283 0.000 1.430 300 M HN -0.085 nan 8.290 nan 0.000 0.462 301 A N 2.142 125.010 122.820 0.081 0.000 1.865 301 A HA -0.095 4.225 4.320 0.001 0.000 0.217 301 A C 1.034 178.768 177.584 0.250 0.000 1.191 301 A CA 1.755 53.843 52.037 0.086 0.000 0.623 301 A CB -0.626 18.376 19.000 0.003 0.000 0.826 301 A HN 0.885 nan 8.150 nan 0.000 0.444 302 K N 0.265 120.771 120.400 0.177 0.000 2.098 302 K HA 0.511 4.832 4.320 0.001 0.000 0.257 302 K C -0.517 176.150 176.600 0.111 0.000 0.999 302 K CA -0.326 56.042 56.287 0.135 0.000 0.924 302 K CB 0.796 33.333 32.500 0.062 0.000 1.028 302 K HN 0.112 nan 8.250 nan 0.000 0.466 303 S N 0.550 116.260 115.700 0.018 0.000 2.603 303 S HA 0.139 4.609 4.470 0.001 0.000 0.268 303 S C -0.997 173.317 174.600 -0.478 0.000 1.317 303 S CA -0.581 57.498 58.200 -0.202 0.000 1.012 303 S CB 0.072 63.250 63.200 -0.036 0.000 0.926 303 S HN 0.569 nan 8.310 nan 0.000 0.539 304 Y N 2.771 122.335 120.300 -1.226 0.000 2.442 304 Y HA 0.431 4.981 4.550 0.001 0.000 0.344 304 Y C -2.250 173.315 175.900 -0.559 0.000 0.976 304 Y CA -2.118 55.393 58.100 -0.982 0.000 1.040 304 Y CB 2.208 39.764 38.460 -1.508 0.000 1.228 304 Y HN 0.396 nan 8.280 nan 0.000 0.451 305 P HA 0.073 nan 4.420 nan 0.000 0.245 305 P C -0.818 176.143 177.300 -0.564 0.000 1.203 305 P CA 0.601 62.944 63.100 -1.261 0.000 0.792 305 P CB 0.551 31.586 31.700 -1.107 0.000 0.997 306 N N 1.276 119.772 118.700 -0.340 0.000 2.469 306 N HA 0.041 4.781 4.740 0.001 0.000 0.253 306 N C 1.246 176.672 175.510 -0.140 0.000 0.970 306 N CA -0.295 52.640 53.050 -0.192 0.000 0.940 306 N CB 0.838 39.252 38.487 -0.122 0.000 1.128 306 N HN 0.020 nan 8.380 nan 0.000 0.503 307 E N 1.967 122.101 120.200 -0.110 0.000 2.299 307 E HA -0.089 4.261 4.350 0.001 0.000 0.193 307 E C 0.337 176.919 176.600 -0.030 0.000 0.998 307 E CA 0.817 57.181 56.400 -0.061 0.000 0.851 307 E CB 0.119 29.795 29.700 -0.040 0.000 0.795 307 E HN 0.492 nan 8.360 nan 0.000 0.492 308 E N 1.713 121.890 120.200 -0.037 0.000 2.070 308 E HA -0.100 4.251 4.350 0.001 0.000 0.197 308 E C 0.646 177.236 176.600 -0.016 0.000 1.004 308 E CA 0.967 57.353 56.400 -0.023 0.000 0.805 308 E CB -0.175 29.509 29.700 -0.027 0.000 0.744 308 E HN 0.235 nan 8.360 nan 0.000 0.451 309 K N 1.287 121.675 120.400 -0.021 0.000 2.336 309 K HA -0.052 4.269 4.320 0.001 0.000 0.262 309 K C 0.877 177.475 176.600 -0.003 0.000 0.992 309 K CA 0.141 56.422 56.287 -0.011 0.000 0.927 309 K CB 0.329 32.830 32.500 0.000 0.000 0.956 309 K HN -0.013 nan 8.250 nan 0.000 0.495 310 D N -0.310 120.079 120.400 -0.018 0.000 2.269 310 D HA -0.031 4.610 4.640 0.001 0.000 0.208 310 D C -0.090 176.208 176.300 -0.004 0.000 0.963 310 D CA 0.763 54.744 54.000 -0.032 0.000 0.864 310 D CB 0.409 41.150 40.800 -0.098 0.000 0.936 310 D HN 0.568 nan 8.370 nan 0.000 0.505 311 A N -1.432 121.408 122.820 0.034 0.000 2.564 311 A HA 0.538 4.858 4.320 0.001 0.000 0.288 311 A C -1.232 176.548 177.584 0.326 0.000 1.164 311 A CA -0.906 51.221 52.037 0.150 0.000 0.712 311 A CB 0.190 19.149 19.000 -0.069 0.000 1.303 311 A HN 0.160 nan 8.150 nan 0.000 0.418 312 W N 0.539 122.000 121.300 0.268 0.000 1.902 312 W HA 0.299 4.959 4.660 0.000 0.000 0.360 312 W C 0.703 177.377 176.519 0.258 0.000 1.414 312 W CA 0.849 58.361 57.345 0.277 0.000 1.457 312 W CB 0.332 29.980 29.460 0.314 0.000 1.279 312 W HN 0.642 nan 8.180 nan 0.000 0.665 313 D N 0.764 121.419 120.400 0.424 0.000 2.347 313 D HA 0.011 4.652 4.640 0.001 0.000 0.235 313 D C 1.134 177.472 176.300 0.063 0.000 1.149 313 D CA -0.165 53.942 54.000 0.179 0.000 0.850 313 D CB 1.622 42.493 40.800 0.118 0.000 1.061 313 D HN 0.293 nan 8.370 nan 0.000 0.487 314 V N 5.738 125.471 119.914 -0.301 0.000 2.242 314 V HA -0.369 3.752 4.120 0.001 0.000 0.257 314 V C 2.193 178.116 176.094 -0.286 0.000 1.073 314 V CA 2.314 64.240 62.300 -0.623 0.000 1.058 314 V CB -0.260 31.081 31.823 -0.804 0.000 0.664 314 V HN 0.647 nan 8.190 nan 0.000 0.451 315 K N -1.207 119.095 120.400 -0.164 0.000 2.097 315 K HA -0.174 4.147 4.320 0.001 0.000 0.206 315 K C 2.186 178.787 176.600 0.002 0.000 1.049 315 K CA 2.057 58.285 56.287 -0.099 0.000 0.933 315 K CB -0.289 32.175 32.500 -0.060 0.000 0.717 315 K HN 0.478 nan 8.250 nan 0.000 0.442 316 M N 0.428 120.093 119.600 0.108 0.000 2.175 316 M HA -0.133 4.348 4.480 0.001 0.000 0.264 316 M C 2.096 178.550 176.300 0.258 0.000 1.063 316 M CA 0.976 56.428 55.300 0.253 0.000 1.119 316 M CB -0.061 32.792 32.600 0.421 0.000 1.377 316 M HN 0.106 nan 8.290 nan 0.000 0.415 317 L N 0.212 121.533 121.223 0.162 0.000 2.017 317 L HA -0.158 4.182 4.340 0.001 0.000 0.208 317 L C 2.068 178.826 176.870 -0.186 0.000 1.073 317 L CA 1.646 56.341 54.840 -0.242 0.000 0.745 317 L CB -0.855 41.028 42.059 -0.293 0.000 0.894 317 L HN 0.239 nan 8.230 nan 0.000 0.432 318 L N -0.132 121.018 121.223 -0.123 0.000 2.012 318 L HA -0.215 4.125 4.340 0.001 0.000 0.210 318 L C 2.390 179.307 176.870 0.080 0.000 1.073 318 L CA 1.915 56.717 54.840 -0.063 0.000 0.748 318 L CB -0.783 41.166 42.059 -0.182 0.000 0.891 318 L HN 0.436 nan 8.230 nan 0.000 0.431 319 E N -1.107 119.146 120.200 0.088 0.000 2.051 319 E HA -0.301 4.050 4.350 0.001 0.000 0.192 319 E C 2.149 178.811 176.600 0.104 0.000 0.991 319 E CA 1.266 57.744 56.400 0.129 0.000 0.799 319 E CB -0.194 29.574 29.700 0.113 0.000 0.748 319 E HN 0.487 nan 8.360 nan 0.000 0.449 320 Q N 0.480 120.327 119.800 0.078 0.000 2.050 320 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 320 Q C 1.826 177.879 176.000 0.088 0.000 0.980 320 Q CA 1.416 57.267 55.803 0.081 0.000 0.840 320 Q CB -0.416 28.344 28.738 0.036 0.000 0.898 320 Q HN 0.304 nan 8.270 nan 0.000 0.424 321 F N 0.237 120.063 119.950 -0.207 0.000 2.095 321 F HA -0.189 4.339 4.527 0.001 0.000 0.298 321 F C 2.118 177.762 175.800 -0.261 0.000 1.104 321 F CA 1.952 59.663 58.000 -0.482 0.000 1.232 321 F CB -0.785 37.864 39.000 -0.584 0.000 0.987 321 F HN 0.031 nan 8.300 nan 0.000 0.475 322 S N 0.261 115.824 115.700 -0.228 0.000 2.383 322 S HA -0.221 4.249 4.470 0.001 0.000 0.229 322 S C 1.852 176.356 174.600 -0.159 0.000 1.030 322 S CA 1.477 59.527 58.200 -0.249 0.000 1.002 322 S CB -0.929 62.251 63.200 -0.033 0.000 0.829 322 S HN 0.549 nan 8.310 nan 0.000 0.467 323 F N 2.641 122.496 119.950 -0.157 0.000 2.128 323 F HA -0.091 4.436 4.527 0.000 0.000 0.295 323 F C 1.794 177.552 175.800 -0.070 0.000 1.100 323 F CA 1.410 59.356 58.000 -0.090 0.000 1.260 323 F CB -0.314 38.660 39.000 -0.043 0.000 1.009 323 F HN 0.058 nan 8.300 nan 0.000 0.476 324 D N 0.256 120.734 120.400 0.130 0.000 2.178 324 D HA -0.115 4.525 4.640 0.001 0.000 0.202 324 D C 1.894 178.175 176.300 -0.032 0.000 0.974 324 D CA 1.139 55.206 54.000 0.112 0.000 0.841 324 D CB -0.172 40.781 40.800 0.254 0.000 0.953 324 D HN 0.352 nan 8.370 nan 0.000 0.478 325 I N 0.155 120.578 120.570 -0.246 0.000 3.883 325 I HA 0.172 4.342 4.170 0.001 0.000 0.326 325 I C 1.818 177.792 176.117 -0.239 0.000 1.283 325 I CA -0.112 61.014 61.300 -0.289 0.000 1.161 325 I CB -0.132 37.456 38.000 -0.686 0.000 1.012 325 I HN -0.170 nan 8.210 nan 0.000 0.421 326 A N 0.231 122.931 122.820 -0.201 0.000 1.903 326 A HA -0.326 3.994 4.320 0.001 0.000 0.219 326 A C 2.293 179.868 177.584 -0.015 0.000 1.191 326 A CA 2.327 54.340 52.037 -0.041 0.000 0.638 326 A CB -0.735 18.221 19.000 -0.073 0.000 0.823 326 A HN 0.591 nan 8.150 nan 0.000 0.451 327 E N -0.954 119.207 120.200 -0.065 0.000 2.153 327 E HA -0.211 4.139 4.350 0.001 0.000 0.194 327 E C 1.707 178.246 176.600 -0.101 0.000 0.988 327 E CA 1.304 57.666 56.400 -0.063 0.000 0.811 327 E CB 0.010 29.681 29.700 -0.049 0.000 0.746 327 E HN 0.608 nan 8.360 nan 0.000 0.466 328 E N -0.192 119.945 120.200 -0.104 0.000 2.127 328 E HA 0.010 4.360 4.350 0.001 0.000 0.191 328 E C 1.918 178.431 176.600 -0.145 0.000 0.964 328 E CA 0.810 57.150 56.400 -0.100 0.000 0.832 328 E CB -0.192 29.474 29.700 -0.057 0.000 0.790 328 E HN 0.310 nan 8.360 nan 0.000 0.465 329 A N 1.764 124.477 122.820 -0.177 0.000 2.019 329 A HA -0.164 4.156 4.320 0.001 0.000 0.219 329 A C 2.322 179.706 177.584 -0.334 0.000 1.164 329 A CA 1.926 53.847 52.037 -0.193 0.000 0.644 329 A CB -0.599 18.306 19.000 -0.157 0.000 0.805 329 A HN 0.286 nan 8.150 nan 0.000 0.449 330 S N -0.267 115.101 115.700 -0.554 0.000 2.507 330 S HA -0.072 4.399 4.470 0.001 0.000 0.235 330 S C 1.385 175.719 174.600 -0.443 0.000 0.988 330 S CA 1.194 58.852 58.200 -0.903 0.000 0.944 330 S CB -0.241 62.324 63.200 -1.058 0.000 0.762 330 S HN 0.664 nan 8.310 nan 0.000 0.526 331 K N 0.963 121.201 120.400 -0.269 0.000 2.353 331 K HA 0.275 4.595 4.320 0.001 0.000 0.195 331 K C 0.319 176.849 176.600 -0.116 0.000 1.031 331 K CA 0.228 56.418 56.287 -0.163 0.000 1.079 331 K CB 0.881 33.311 32.500 -0.116 0.000 0.857 331 K HN 0.492 nan 8.250 nan 0.000 0.535 332 V N -2.787 117.055 119.914 -0.119 0.000 3.001 332 V HA 0.233 4.353 4.120 0.001 0.000 0.314 332 V C 1.389 177.444 176.094 -0.065 0.000 1.099 332 V CA -1.304 60.952 62.300 -0.073 0.000 0.989 332 V CB 1.338 33.132 31.823 -0.048 0.000 1.040 332 V HN 0.166 nan 8.190 nan 0.000 0.434 333 c N 2.202 120.775 118.600 -0.045 0.000 2.413 333 c HA 0.205 4.775 4.570 0.001 0.000 0.276 333 c C 0.685 174.755 174.090 -0.033 0.000 1.236 333 c CA 1.041 57.351 56.329 -0.033 0.000 1.735 333 c CB -1.366 41.103 42.510 -0.068 0.000 2.031 333 c HN 0.713 nan 8.230 nan 0.000 0.474 334 L N -0.531 120.681 121.223 -0.018 0.000 2.518 334 L HA 0.626 4.967 4.340 0.001 0.000 0.257 334 L C -0.715 176.197 176.870 0.070 0.000 0.980 334 L CA -0.317 54.542 54.840 0.032 0.000 0.837 334 L CB 1.812 43.902 42.059 0.051 0.000 1.410 334 L HN 0.143 nan 8.230 nan 0.000 0.410 335 A N 0.431 123.323 122.820 0.121 0.000 2.343 335 A HA 0.748 5.068 4.320 0.001 0.000 0.316 335 A C -1.672 176.102 177.584 0.318 0.000 1.104 335 A CA -0.317 51.831 52.037 0.185 0.000 0.768 335 A CB 1.033 20.084 19.000 0.086 0.000 1.213 335 A HN 0.787 nan 8.150 nan 0.000 0.456 336 H N 1.298 120.470 119.070 0.170 0.000 2.689 336 H HA 0.572 5.129 4.556 0.001 0.000 0.346 336 H C -1.269 173.917 175.328 -0.237 0.000 1.037 336 H CA -0.461 55.564 56.048 -0.038 0.000 1.234 336 H CB 1.413 31.108 29.762 -0.112 0.000 1.572 336 H HN 0.680 nan 8.280 nan 0.000 0.524 337 L N 5.309 125.960 121.223 -0.954 0.000 2.289 337 L HA 0.463 4.803 4.340 0.001 0.000 0.285 337 L C -1.646 174.770 176.870 -0.756 0.000 1.049 337 L CA -0.029 54.226 54.840 -0.976 0.000 0.804 337 L CB 0.075 41.081 42.059 -1.754 0.000 1.195 337 L HN 0.529 nan 8.230 nan 0.000 0.428 338 F N 3.894 123.642 119.950 -0.336 0.000 2.426 338 F HA 0.603 5.130 4.527 0.001 0.000 0.348 338 F C 0.575 176.278 175.800 -0.161 0.000 1.124 338 F CA -0.210 57.604 58.000 -0.310 0.000 1.008 338 F CB 1.957 40.523 39.000 -0.722 0.000 1.139 338 F HN 0.584 nan 8.300 nan 0.000 0.452 339 T N 2.185 116.856 114.554 0.195 0.000 2.831 339 T HA 0.463 4.813 4.350 0.001 0.000 0.287 339 T C -2.025 172.920 174.700 0.409 0.000 1.070 339 T CA -0.458 61.804 62.100 0.269 0.000 1.010 339 T CB 1.119 70.031 68.868 0.073 0.000 1.264 339 T HN 0.397 nan 8.240 nan 0.000 0.532 340 Y N 2.665 123.035 120.300 0.117 0.000 2.681 340 Y HA 0.462 5.012 4.550 0.001 0.000 0.347 340 Y C -0.797 175.024 175.900 -0.131 0.000 1.029 340 Y CA -0.513 57.595 58.100 0.014 0.000 1.279 340 Y CB 0.331 38.824 38.460 0.054 0.000 1.096 340 Y HN 0.667 nan 8.280 nan 0.000 0.580 341 Q N 2.192 121.700 119.800 -0.486 0.000 2.320 341 Q HA 0.294 4.635 4.340 0.001 0.000 0.272 341 Q C -1.856 173.659 176.000 -0.808 0.000 1.023 341 Q CA -1.042 54.416 55.803 -0.574 0.000 0.855 341 Q CB 2.067 30.563 28.738 -0.404 0.000 1.367 341 Q HN 0.344 nan 8.270 nan 0.000 0.406 342 D N 2.926 122.983 120.400 -0.572 0.000 2.383 342 D HA 0.209 4.849 4.640 0.001 0.000 0.245 342 D C -0.963 175.140 176.300 -0.329 0.000 1.263 342 D CA -0.075 53.651 54.000 -0.457 0.000 0.936 342 D CB -0.049 40.552 40.800 -0.332 0.000 1.053 342 D HN 0.269 nan 8.370 nan 0.000 0.507 343 F N 1.828 121.691 119.950 -0.146 0.000 2.459 343 F HA 0.123 4.650 4.527 0.001 0.000 0.346 343 F C 1.402 177.113 175.800 -0.148 0.000 1.128 343 F CA -0.491 57.448 58.000 -0.101 0.000 1.268 343 F CB 0.300 39.258 39.000 -0.071 0.000 1.161 343 F HN 0.181 nan 8.300 nan 0.000 0.583 344 D N 2.627 123.102 120.400 0.125 0.000 2.423 344 D HA 0.082 4.723 4.640 0.001 0.000 0.238 344 D C 0.745 177.041 176.300 -0.006 0.000 1.142 344 D CA 0.536 54.547 54.000 0.018 0.000 0.884 344 D CB 0.358 41.178 40.800 0.033 0.000 1.199 344 D HN 0.543 nan 8.370 nan 0.000 0.438 345 M N 0.693 120.276 119.600 -0.028 0.000 2.653 345 M HA -0.243 4.237 4.480 0.001 0.000 0.203 345 M C 0.974 177.280 176.300 0.010 0.000 0.502 345 M CA 0.701 56.014 55.300 0.022 0.000 0.601 345 M CB -1.928 30.695 32.600 0.038 0.000 2.228 345 M HN 0.784 nan 8.290 nan 0.000 0.711 346 G N -0.494 108.188 108.800 -0.197 0.000 2.180 346 G HA2 -0.292 3.669 3.960 0.001 0.000 0.263 346 G HA3 -0.292 3.669 3.960 0.001 0.000 0.263 346 G C 0.097 174.990 174.900 -0.011 0.000 0.989 346 G CA 0.759 45.753 45.100 -0.177 0.000 0.692 346 G HN 0.583 nan 8.290 nan 0.000 0.526 347 T N 0.394 114.961 114.554 0.023 0.000 2.902 347 T HA 0.368 4.719 4.350 0.001 0.000 0.301 347 T C 1.764 176.557 174.700 0.155 0.000 1.012 347 T CA 0.523 62.663 62.100 0.067 0.000 1.151 347 T CB 1.109 69.989 68.868 0.021 0.000 0.946 347 T HN 0.259 nan 8.240 nan 0.000 0.542 348 L N 1.866 123.162 121.223 0.122 0.000 2.575 348 L HA 0.423 4.763 4.340 0.001 0.000 0.228 348 L C 1.329 178.310 176.870 0.185 0.000 1.075 348 L CA -0.053 54.881 54.840 0.157 0.000 0.867 348 L CB 0.222 42.336 42.059 0.093 0.000 1.097 348 L HN 0.813 nan 8.230 nan 0.000 0.485 349 G N -0.323 108.542 108.800 0.109 0.000 2.548 349 G HA2 0.561 4.521 3.960 0.001 0.000 0.301 349 G HA3 0.561 4.521 3.960 0.001 0.000 0.301 349 G C -2.424 172.473 174.900 -0.006 0.000 1.349 349 G CA -0.326 44.815 45.100 0.068 0.000 0.792 349 G HN -0.200 nan 8.290 nan 0.000 0.481 350 L N -0.854 120.346 121.223 -0.038 0.000 2.672 350 L HA 0.877 5.218 4.340 0.001 0.000 0.256 350 L C -0.919 175.882 176.870 -0.115 0.000 0.946 350 L CA 0.230 55.013 54.840 -0.094 0.000 0.889 350 L CB 1.707 43.626 42.059 -0.233 0.000 1.441 350 L HN 2.038 nan 8.230 nan 0.000 0.418 351 A N 2.441 125.180 122.820 -0.135 0.000 2.594 351 A HA 0.675 4.995 4.320 0.001 0.000 0.296 351 A C -2.075 175.375 177.584 -0.223 0.000 1.061 351 A CA -0.516 51.444 52.037 -0.128 0.000 0.689 351 A CB 0.748 19.832 19.000 0.140 0.000 1.280 351 A HN 0.529 nan 8.150 nan 0.000 0.406 352 Y N 0.618 120.923 120.300 0.008 0.000 2.425 352 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 352 Y C 0.822 176.723 175.900 0.002 0.000 1.157 352 Y CA 0.114 58.198 58.100 -0.027 0.000 1.372 352 Y CB 0.866 39.309 38.460 -0.029 0.000 1.253 352 Y HN 0.400 nan 8.280 nan 0.000 0.536 353 V N 3.969 123.948 119.914 0.108 0.000 2.530 353 V HA 0.360 4.481 4.120 0.001 0.000 0.282 353 V C 0.836 176.983 176.094 0.088 0.000 1.048 353 V CA -0.525 61.821 62.300 0.077 0.000 0.997 353 V CB 0.610 32.428 31.823 -0.009 0.000 0.987 353 V HN 0.972 nan 8.190 nan 0.000 0.477 354 G N 2.993 111.845 108.800 0.087 0.000 2.580 354 G HA2 0.545 4.505 3.960 0.001 0.000 0.278 354 G HA3 0.545 4.505 3.960 0.001 0.000 0.278 354 G C -0.262 174.647 174.900 0.015 0.000 1.212 354 G CA 0.001 45.126 45.100 0.042 0.000 0.939 354 G HN 0.923 nan 8.290 nan 0.000 0.513 355 S N -0.863 114.828 115.700 -0.014 0.000 2.567 355 S HA 0.570 5.040 4.470 0.001 0.000 0.270 355 S C -2.308 172.256 174.600 -0.061 0.000 1.152 355 S CA -0.805 57.377 58.200 -0.029 0.000 0.835 355 S CB 2.308 65.501 63.200 -0.011 0.000 1.115 355 S HN 0.304 nan 8.310 nan 0.000 0.459 356 P HA 0.066 nan 4.420 nan 0.000 0.241 356 P C -0.151 177.100 177.300 -0.082 0.000 1.191 356 P CA 0.114 63.150 63.100 -0.107 0.000 0.771 356 P CB -0.016 31.609 31.700 -0.125 0.000 0.929 357 R N 0.126 120.595 120.500 -0.051 0.000 2.491 357 R HA 0.350 4.691 4.340 0.001 0.000 0.283 357 R C 1.603 177.889 176.300 -0.023 0.000 1.072 357 R CA -0.025 56.055 56.100 -0.033 0.000 1.048 357 R CB 0.460 30.752 30.300 -0.013 0.000 0.983 357 R HN -0.024 nan 8.270 nan 0.000 0.450 358 A N 3.757 126.563 122.820 -0.023 0.000 1.834 358 A HA -0.193 4.127 4.320 0.001 0.000 0.216 358 A C 1.290 178.882 177.584 0.013 0.000 1.203 358 A CA 1.281 53.306 52.037 -0.019 0.000 0.621 358 A CB -0.312 18.676 19.000 -0.020 0.000 0.841 358 A HN 0.733 nan 8.150 nan 0.000 0.446 359 N N 0.755 119.481 118.700 0.044 0.000 2.482 359 N HA 0.012 4.752 4.740 0.001 0.000 0.220 359 N C -0.302 175.346 175.510 0.230 0.000 1.255 359 N CA 0.283 53.409 53.050 0.127 0.000 0.850 359 N CB -0.176 38.378 38.487 0.111 0.000 1.127 359 N HN 0.277 nan 8.380 nan 0.000 0.475 360 S N 0.447 116.241 115.700 0.157 0.000 2.464 360 S HA 0.133 4.603 4.470 0.001 0.000 0.313 360 S C -0.311 174.415 174.600 0.211 0.000 1.078 360 S CA -0.634 57.656 58.200 0.150 0.000 1.096 360 S CB -0.157 63.074 63.200 0.051 0.000 1.032 360 S HN 0.279 nan 8.310 nan 0.000 0.498 361 H N 3.167 122.236 119.070 -0.003 0.000 2.878 361 H HA 0.491 5.048 4.556 0.001 0.000 0.290 361 H C 0.862 176.140 175.328 -0.083 0.000 1.065 361 H CA -0.171 55.862 56.048 -0.025 0.000 1.477 361 H CB 0.591 30.366 29.762 0.023 0.000 1.484 361 H HN 0.902 nan 8.280 nan 0.000 0.504 362 G N 1.486 110.301 108.800 0.026 0.000 2.351 362 G HA2 0.347 4.307 3.960 0.001 0.000 0.472 362 G HA3 0.347 4.307 3.960 0.001 0.000 0.472 362 G C -0.099 174.836 174.900 0.057 0.000 1.570 362 G CA -0.308 44.798 45.100 0.010 0.000 0.921 362 G HN 0.994 nan 8.290 nan 0.000 0.674 363 G N -0.889 107.973 108.800 0.103 0.000 2.693 363 G HA2 0.297 4.257 3.960 0.001 0.000 0.226 363 G HA3 0.297 4.257 3.960 0.001 0.000 0.226 363 G C 0.878 175.785 174.900 0.012 0.000 1.354 363 G CA 0.710 45.857 45.100 0.078 0.000 0.873 363 G HN 2.537 nan 8.290 nan 0.000 0.562 364 V N -2.640 117.238 119.914 -0.060 0.000 2.790 364 V HA 0.289 4.409 4.120 0.001 0.000 0.304 364 V C 1.339 177.402 176.094 -0.052 0.000 1.142 364 V CA 0.168 62.404 62.300 -0.106 0.000 1.282 364 V CB -0.847 30.835 31.823 -0.234 0.000 0.877 364 V HN 2.538 nan 8.190 nan 0.000 0.504 365 c N 4.828 123.414 118.600 -0.023 0.000 0.923 365 c HA -0.058 4.512 4.570 0.001 0.000 0.148 365 c C -1.445 172.633 174.090 -0.019 0.000 0.362 365 c CA -0.383 55.934 56.329 -0.020 0.000 2.023 365 c CB -1.732 40.754 42.510 -0.039 0.000 2.784 365 c HN 1.197 nan 8.230 nan 0.000 0.900 366 P HA 0.405 nan 4.420 nan 0.000 0.271 366 P C -0.787 176.559 177.300 0.077 0.000 1.216 366 P CA 0.409 63.516 63.100 0.012 0.000 0.771 366 P CB 1.036 32.615 31.700 -0.201 0.000 0.864 367 K N 2.703 123.201 120.400 0.163 0.000 2.637 367 K HA 0.553 4.873 4.320 0.001 0.000 0.248 367 K C -0.907 175.619 176.600 -0.125 0.000 0.971 367 K CA -0.663 55.610 56.287 -0.023 0.000 0.858 367 K CB 1.097 33.474 32.500 -0.204 0.000 1.170 367 K HN 0.489 nan 8.250 nan 0.000 0.443 368 A N 3.827 126.595 122.820 -0.087 0.000 2.584 368 A HA 0.187 4.507 4.320 0.001 0.000 0.239 368 A C -1.007 176.415 177.584 -0.269 0.000 1.043 368 A CA 0.634 52.471 52.037 -0.334 0.000 0.756 368 A CB -0.399 18.525 19.000 -0.126 0.000 0.963 368 A HN 0.685 nan 8.150 nan 0.000 0.511 369 Y N 3.062 123.142 120.300 -0.367 0.000 2.346 369 Y HA 0.457 5.007 4.550 0.001 0.000 0.332 369 Y C -0.975 174.884 175.900 -0.069 0.000 0.985 369 Y CA -1.296 56.766 58.100 -0.064 0.000 1.112 369 Y CB 0.941 39.395 38.460 -0.010 0.000 1.170 369 Y HN 0.686 nan 8.280 nan 0.000 0.447 370 Y N 4.873 124.881 120.300 -0.487 0.000 2.465 370 Y HA 0.349 4.899 4.550 0.001 0.000 0.331 370 Y C 0.010 175.723 175.900 -0.311 0.000 1.102 370 Y CA 0.268 58.174 58.100 -0.324 0.000 1.358 370 Y CB 0.916 39.217 38.460 -0.265 0.000 1.213 370 Y HN 0.614 nan 8.280 nan 0.000 0.525 371 S N 8.728 123.998 115.700 -0.716 0.000 2.488 371 S HA 0.343 4.814 4.470 0.001 0.000 0.310 371 S C -1.858 172.309 174.600 -0.722 0.000 1.093 371 S CA -1.710 56.262 58.200 -0.380 0.000 1.129 371 S CB 0.679 63.876 63.200 -0.005 0.000 0.989 371 S HN 0.623 nan 8.310 nan 0.000 0.479 372 P HA -0.135 nan 4.420 nan 0.000 0.216 372 P C 1.600 178.831 177.300 -0.115 0.000 1.153 372 P CA 0.634 63.602 63.100 -0.220 0.000 0.858 372 P CB 0.106 31.817 31.700 0.017 0.000 0.789 373 V N -0.353 119.510 119.914 -0.085 0.000 2.427 373 V HA -0.089 4.031 4.120 0.001 0.000 0.248 373 V C 2.013 178.055 176.094 -0.087 0.000 1.051 373 V CA 2.602 64.864 62.300 -0.063 0.000 1.048 373 V CB -1.365 30.425 31.823 -0.056 0.000 0.666 373 V HN 0.162 nan 8.190 nan 0.000 0.456 374 G N -1.561 107.195 108.800 -0.074 0.000 2.603 374 G HA2 -0.006 3.955 3.960 0.001 0.000 0.214 374 G HA3 -0.006 3.955 3.960 0.001 0.000 0.214 374 G C 0.770 175.764 174.900 0.156 0.000 1.140 374 G CA 0.350 45.502 45.100 0.086 0.000 0.800 374 G HN 0.433 nan 8.290 nan 0.000 0.533 375 K N -0.484 119.886 120.400 -0.049 0.000 3.167 375 K HA -0.170 4.150 4.320 0.001 0.000 0.272 375 K C 0.173 176.821 176.600 0.079 0.000 1.137 375 K CA 1.595 57.894 56.287 0.021 0.000 0.800 375 K CB -2.088 30.476 32.500 0.106 0.000 1.253 375 K HN 0.829 nan 8.250 nan 0.000 0.497 376 K N -1.790 118.566 120.400 -0.073 0.000 2.735 376 K HA 0.376 4.697 4.320 0.001 0.000 0.295 376 K C -1.265 175.300 176.600 -0.058 0.000 1.052 376 K CA -1.021 55.287 56.287 0.034 0.000 0.853 376 K CB 0.738 33.237 32.500 -0.002 0.000 1.535 376 K HN -0.172 nan 8.250 nan 0.000 0.383 377 N N 1.191 119.887 118.700 -0.008 0.000 2.514 377 N HA 0.436 5.176 4.740 0.001 0.000 0.277 377 N C -0.342 175.006 175.510 -0.271 0.000 1.126 377 N CA -0.396 52.584 53.050 -0.116 0.000 0.978 377 N CB 0.592 39.003 38.487 -0.127 0.000 1.106 377 N HN 0.603 nan 8.380 nan 0.000 0.461 378 I N -1.750 118.615 120.570 -0.342 0.000 3.206 378 I HA 0.626 4.796 4.170 0.001 0.000 0.313 378 I C -1.284 174.424 176.117 -0.682 0.000 1.103 378 I CA -0.974 60.111 61.300 -0.358 0.000 0.985 378 I CB 1.694 39.620 38.000 -0.124 0.000 1.240 378 I HN 0.190 nan 8.210 nan 0.000 0.464 379 Y N 1.495 121.725 120.300 -0.117 0.000 2.425 379 Y HA 0.542 5.093 4.550 0.001 0.000 0.344 379 Y C 0.184 175.966 175.900 -0.198 0.000 0.969 379 Y CA -0.810 57.210 58.100 -0.134 0.000 1.052 379 Y CB 2.001 40.387 38.460 -0.122 0.000 1.215 379 Y HN 0.360 nan 8.280 nan 0.000 0.451 380 L N 2.823 123.962 121.223 -0.139 0.000 2.791 380 L HA 0.162 4.502 4.340 0.001 0.000 0.239 380 L C 0.394 177.242 176.870 -0.036 0.000 1.203 380 L CA -0.125 54.529 54.840 -0.309 0.000 1.002 380 L CB -0.330 41.303 42.059 -0.710 0.000 1.295 380 L HN 0.620 nan 8.230 nan 0.000 0.504 381 N N 0.392 119.118 118.700 0.043 0.000 3.259 381 N HA 0.032 4.773 4.740 0.001 0.000 0.308 381 N C -0.200 175.382 175.510 0.121 0.000 1.334 381 N CA -0.083 53.012 53.050 0.076 0.000 1.202 381 N CB 0.151 38.658 38.487 0.034 0.000 1.485 381 N HN 0.233 nan 8.380 nan 0.000 0.549 382 S N -1.746 114.082 115.700 0.213 0.000 2.667 382 S HA 0.967 5.437 4.470 0.001 0.000 0.292 382 S C -0.106 174.638 174.600 0.240 0.000 1.126 382 S CA -0.583 57.768 58.200 0.252 0.000 0.881 382 S CB 2.268 65.617 63.200 0.248 0.000 1.132 382 S HN 0.528 nan 8.310 nan 0.000 0.492 383 G N -0.347 108.533 108.800 0.133 0.000 2.523 383 G HA2 0.600 4.560 3.960 0.001 0.000 0.291 383 G HA3 0.600 4.560 3.960 0.001 0.000 0.291 383 G C -1.977 172.553 174.900 -0.616 0.000 1.450 383 G CA -0.363 44.698 45.100 -0.065 0.000 0.790 383 G HN 1.557 nan 8.290 nan 0.000 0.496 384 L N -2.729 118.080 121.223 -0.690 0.000 2.469 384 L HA 0.991 5.332 4.340 0.001 0.000 0.256 384 L C -0.514 176.062 176.870 -0.490 0.000 1.006 384 L CA -0.917 53.362 54.840 -0.935 0.000 0.832 384 L CB 1.670 43.366 42.059 -0.605 0.000 1.421 384 L HN 0.535 nan 8.230 nan 0.000 0.410 385 T N 0.611 114.913 114.554 -0.420 0.000 2.916 385 T HA 0.683 5.033 4.350 0.001 0.000 0.298 385 T C -1.061 173.683 174.700 0.073 0.000 1.031 385 T CA -0.520 61.555 62.100 -0.042 0.000 0.993 385 T CB 1.662 70.549 68.868 0.031 0.000 1.045 385 T HN 0.877 nan 8.240 nan 0.000 0.454 386 S N 1.027 116.835 115.700 0.181 0.000 2.503 386 S HA 0.569 5.040 4.470 0.001 0.000 0.301 386 S C 0.749 175.466 174.600 0.194 0.000 1.087 386 S CA -0.568 57.727 58.200 0.158 0.000 1.042 386 S CB 0.996 64.173 63.200 -0.038 0.000 1.043 386 S HN 0.822 nan 8.310 nan 0.000 0.489 387 T N 0.949 115.664 114.554 0.268 0.000 3.243 387 T HA 0.384 4.734 4.350 0.001 0.000 0.264 387 T C 0.003 174.762 174.700 0.098 0.000 1.000 387 T CA -0.419 61.843 62.100 0.270 0.000 0.901 387 T CB -0.390 68.721 68.868 0.406 0.000 1.083 387 T HN 0.508 nan 8.240 nan 0.000 0.559 388 K N 1.107 121.386 120.400 -0.203 0.000 2.397 388 K HA 0.596 4.917 4.320 0.001 0.000 0.253 388 K C -1.798 174.620 176.600 -0.304 0.000 0.932 388 K CA -0.730 55.274 56.287 -0.472 0.000 0.795 388 K CB 1.252 33.017 32.500 -1.225 0.000 1.159 388 K HN 0.109 nan 8.250 nan 0.000 0.424 389 N N 2.552 121.137 118.700 -0.191 0.000 2.452 389 N HA 0.221 4.962 4.740 0.001 0.000 0.277 389 N C -1.753 173.736 175.510 -0.035 0.000 1.078 389 N CA -0.265 52.690 53.050 -0.160 0.000 0.947 389 N CB 0.548 39.022 38.487 -0.023 0.000 1.655 389 N HN 0.659 nan 8.380 nan 0.000 0.490 390 Y N 2.030 122.287 120.300 -0.072 0.000 3.078 390 Y HA -0.210 4.341 4.550 0.001 0.000 0.202 390 Y C 1.526 177.388 175.900 -0.064 0.000 1.322 390 Y CA 1.371 59.439 58.100 -0.053 0.000 1.118 390 Y CB -1.454 36.989 38.460 -0.028 0.000 1.343 390 Y HN 0.960 nan 8.280 nan 0.000 0.499 391 G N -1.012 107.774 108.800 -0.023 0.000 2.212 391 G HA2 -0.342 3.619 3.960 0.001 0.000 0.266 391 G HA3 -0.342 3.619 3.960 0.001 0.000 0.266 391 G C 0.184 175.062 174.900 -0.037 0.000 0.978 391 G CA 0.705 45.783 45.100 -0.038 0.000 0.632 391 G HN 0.714 nan 8.290 nan 0.000 0.537 392 K N -0.218 120.168 120.400 -0.024 0.000 2.495 392 K HA 0.656 4.977 4.320 0.001 0.000 0.268 392 K C -0.585 176.030 176.600 0.026 0.000 1.008 392 K CA -0.390 55.905 56.287 0.013 0.000 0.882 392 K CB 0.349 32.872 32.500 0.038 0.000 1.443 392 K HN 0.102 nan 8.250 nan 0.000 0.447 393 T N 2.459 117.080 114.554 0.113 0.000 2.834 393 T HA 0.233 4.583 4.350 0.001 0.000 0.298 393 T C 0.870 175.637 174.700 0.112 0.000 0.966 393 T CA -0.491 61.713 62.100 0.174 0.000 1.141 393 T CB -0.355 68.611 68.868 0.164 0.000 0.905 393 T HN 0.513 nan 8.240 nan 0.000 0.535 394 I N 1.298 121.939 120.570 0.118 0.000 3.060 394 I HA 0.339 4.509 4.170 0.001 0.000 0.285 394 I C 0.337 176.526 176.117 0.121 0.000 1.190 394 I CA -0.907 60.460 61.300 0.111 0.000 1.363 394 I CB 0.254 38.326 38.000 0.120 0.000 1.396 394 I HN 0.421 nan 8.210 nan 0.000 0.607 395 L N 2.949 124.231 121.223 0.099 0.000 2.467 395 L HA 0.074 4.414 4.340 0.001 0.000 0.270 395 L C 1.686 178.630 176.870 0.123 0.000 1.205 395 L CA -0.095 54.800 54.840 0.091 0.000 0.828 395 L CB 0.505 42.599 42.059 0.058 0.000 1.101 395 L HN 0.790 nan 8.230 nan 0.000 0.479 396 T N 0.322 114.947 114.554 0.118 0.000 2.720 396 T HA -0.185 4.166 4.350 0.001 0.000 0.268 396 T C 1.715 176.466 174.700 0.086 0.000 1.037 396 T CA 1.935 64.111 62.100 0.128 0.000 1.144 396 T CB -0.141 68.773 68.868 0.077 0.000 0.864 396 T HN 0.668 nan 8.240 nan 0.000 0.444 397 K N 1.473 121.906 120.400 0.055 0.000 2.211 397 K HA -0.064 4.257 4.320 0.001 0.000 0.203 397 K C 1.888 178.521 176.600 0.054 0.000 1.050 397 K CA 1.418 57.726 56.287 0.036 0.000 0.945 397 K CB -0.153 32.352 32.500 0.009 0.000 0.732 397 K HN 0.370 nan 8.250 nan 0.000 0.451 398 E N 1.071 121.315 120.200 0.073 0.000 2.072 398 E HA -0.097 4.253 4.350 0.001 0.000 0.190 398 E C 2.229 178.903 176.600 0.123 0.000 0.982 398 E CA 0.852 57.302 56.400 0.083 0.000 0.803 398 E CB -0.151 29.599 29.700 0.084 0.000 0.755 398 E HN 0.485 nan 8.360 nan 0.000 0.453 399 A N 2.120 125.041 122.820 0.168 0.000 1.883 399 A HA -0.266 4.054 4.320 0.001 0.000 0.217 399 A C 1.696 179.411 177.584 0.219 0.000 1.186 399 A CA 2.034 54.217 52.037 0.243 0.000 0.624 399 A CB -0.565 18.641 19.000 0.343 0.000 0.822 399 A HN 0.099 nan 8.150 nan 0.000 0.444 400 D N 0.139 120.631 120.400 0.153 0.000 2.116 400 D HA -0.160 4.481 4.640 0.001 0.000 0.193 400 D C 1.904 178.280 176.300 0.125 0.000 0.998 400 D CA 1.299 55.373 54.000 0.123 0.000 0.836 400 D CB -0.441 40.398 40.800 0.065 0.000 0.951 400 D HN 0.485 nan 8.370 nan 0.000 0.449 401 L N 0.196 121.480 121.223 0.101 0.000 2.093 401 L HA -0.115 4.225 4.340 0.001 0.000 0.208 401 L C 2.516 179.467 176.870 0.135 0.000 1.085 401 L CA 0.465 55.357 54.840 0.088 0.000 0.755 401 L CB -0.349 41.742 42.059 0.054 0.000 0.904 401 L HN -0.041 nan 8.230 nan 0.000 0.435 402 V N -0.426 119.574 119.914 0.144 0.000 2.295 402 V HA -0.281 3.839 4.120 0.001 0.000 0.246 402 V C 2.563 178.785 176.094 0.214 0.000 1.049 402 V CA 2.423 64.817 62.300 0.157 0.000 1.024 402 V CB -0.773 31.148 31.823 0.163 0.000 0.648 402 V HN 0.462 nan 8.190 nan 0.000 0.447 403 T N -0.669 114.007 114.554 0.203 0.000 2.777 403 T HA -0.183 4.168 4.350 0.001 0.000 0.266 403 T C 1.964 176.759 174.700 0.157 0.000 1.040 403 T CA 1.982 64.161 62.100 0.133 0.000 1.141 403 T CB -0.387 68.577 68.868 0.159 0.000 0.868 403 T HN 0.530 nan 8.240 nan 0.000 0.444 404 T N 0.578 115.259 114.554 0.212 0.000 2.720 404 T HA -0.162 4.188 4.350 0.001 0.000 0.268 404 T C 1.747 176.642 174.700 0.326 0.000 1.037 404 T CA 1.762 64.043 62.100 0.300 0.000 1.144 404 T CB -0.397 68.558 68.868 0.144 0.000 0.864 404 T HN 0.624 nan 8.240 nan 0.000 0.444 405 H N 0.963 120.115 119.070 0.136 0.000 2.321 405 H HA -0.042 4.515 4.556 0.001 0.000 0.300 405 H C 2.318 177.707 175.328 0.102 0.000 1.087 405 H CA 1.525 57.632 56.048 0.097 0.000 1.319 405 H CB 0.131 29.937 29.762 0.072 0.000 1.379 405 H HN 0.133 nan 8.280 nan 0.000 0.501 406 E N 0.247 120.663 120.200 0.359 0.000 2.106 406 E HA -0.117 4.234 4.350 0.001 0.000 0.192 406 E C 2.263 179.044 176.600 0.301 0.000 0.984 406 E CA 0.452 57.069 56.400 0.360 0.000 0.806 406 E CB -0.271 29.666 29.700 0.395 0.000 0.750 406 E HN 0.387 nan 8.360 nan 0.000 0.458 407 L N 0.554 121.931 121.223 0.257 0.000 2.201 407 L HA -0.018 4.322 4.340 0.001 0.000 0.212 407 L C 2.245 179.383 176.870 0.446 0.000 1.105 407 L CA 1.597 56.615 54.840 0.296 0.000 0.775 407 L CB -1.205 40.934 42.059 0.134 0.000 0.913 407 L HN 0.146 nan 8.230 nan 0.000 0.440 408 G N -1.789 107.254 108.800 0.405 0.000 2.421 408 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 408 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 408 G C 1.538 176.569 174.900 0.218 0.000 1.171 408 G CA 0.608 45.919 45.100 0.353 0.000 0.775 408 G HN 0.403 nan 8.290 nan 0.000 0.543 409 H N 0.605 119.762 119.070 0.145 0.000 2.353 409 H HA -0.036 4.521 4.556 0.001 0.000 0.300 409 H C 2.613 178.021 175.328 0.134 0.000 1.090 409 H CA 1.371 57.463 56.048 0.074 0.000 1.327 409 H CB -0.530 29.249 29.762 0.028 0.000 1.383 409 H HN 0.435 nan 8.280 nan 0.000 0.508 410 N N -0.137 118.763 118.700 0.333 0.000 2.104 410 N HA -0.154 4.586 4.740 0.001 0.000 0.190 410 N C 1.135 176.769 175.510 0.205 0.000 1.024 410 N CA 0.699 53.901 53.050 0.254 0.000 0.853 410 N CB -0.182 38.464 38.487 0.265 0.000 1.008 410 N HN 0.095 nan 8.380 nan 0.000 0.424 411 F N 0.005 120.010 119.950 0.092 0.000 2.771 411 F HA 0.114 4.641 4.527 0.001 0.000 0.299 411 F C 1.769 177.546 175.800 -0.038 0.000 1.177 411 F CA 0.658 58.674 58.000 0.027 0.000 1.450 411 F CB -0.037 38.969 39.000 0.010 0.000 1.114 411 F HN 0.125 nan 8.300 nan 0.000 0.587 412 G N -0.483 108.405 108.800 0.147 0.000 2.163 412 G HA2 -0.064 3.897 3.960 0.001 0.000 0.213 412 G HA3 -0.064 3.897 3.960 0.001 0.000 0.213 412 G C 0.209 175.152 174.900 0.072 0.000 0.991 412 G CA -0.241 44.901 45.100 0.070 0.000 0.653 412 G HN 0.606 nan 8.290 nan 0.000 0.518 413 A N 0.116 122.999 122.820 0.104 0.000 2.309 413 A HA 0.746 5.066 4.320 0.001 0.000 0.298 413 A C 0.419 178.094 177.584 0.152 0.000 1.165 413 A CA -0.211 51.882 52.037 0.094 0.000 0.821 413 A CB 0.811 19.858 19.000 0.078 0.000 1.102 413 A HN 0.248 nan 8.150 nan 0.000 0.500 414 E N 0.284 120.555 120.200 0.118 0.000 2.284 414 E HA 0.249 4.599 4.350 0.001 0.000 0.255 414 E C -0.583 176.106 176.600 0.149 0.000 1.052 414 E CA -0.506 55.957 56.400 0.105 0.000 0.904 414 E CB 0.519 30.253 29.700 0.057 0.000 1.217 414 E HN 0.806 nan 8.360 nan 0.000 0.438 415 H N 0.503 119.685 119.070 0.186 0.000 2.790 415 H HA 0.027 4.583 4.556 0.001 0.000 0.358 415 H C -0.267 175.114 175.328 0.089 0.000 1.103 415 H CA -0.366 55.762 56.048 0.132 0.000 1.426 415 H CB 0.570 30.393 29.762 0.101 0.000 1.424 415 H HN 0.136 nan 8.280 nan 0.000 0.599 416 D N 4.028 124.572 120.400 0.239 0.000 2.455 416 D HA -0.049 4.591 4.640 0.001 0.000 0.241 416 D C -1.330 175.060 176.300 0.150 0.000 1.138 416 D CA -1.165 52.960 54.000 0.208 0.000 0.877 416 D CB 0.939 41.931 40.800 0.320 0.000 1.187 416 D HN 0.425 nan 8.370 nan 0.000 0.451 417 P HA -0.241 nan 4.420 nan 0.000 0.223 417 P C 0.603 177.969 177.300 0.110 0.000 0.816 417 P CA 1.787 64.954 63.100 0.111 0.000 1.074 417 P CB 0.324 32.090 31.700 0.109 0.000 0.700 418 D N -6.146 114.358 120.400 0.174 0.000 1.599 418 D HA -0.093 4.547 4.640 0.001 0.000 0.267 418 D C 1.543 177.948 176.300 0.174 0.000 0.414 418 D CA 1.225 55.365 54.000 0.233 0.000 1.033 418 D CB -1.586 39.291 40.800 0.128 0.000 1.470 418 D HN 0.240 nan 8.370 nan 0.000 0.811 419 G N 0.599 109.467 108.800 0.113 0.000 2.494 419 G HA2 0.128 4.089 3.960 0.001 0.000 0.216 419 G HA3 0.128 4.089 3.960 0.001 0.000 0.216 419 G C 0.757 175.704 174.900 0.078 0.000 1.140 419 G CA 0.745 45.895 45.100 0.084 0.000 0.801 419 G HN 0.361 nan 8.290 nan 0.000 0.536 420 L N 2.326 123.602 121.223 0.088 0.000 2.536 420 L HA 0.584 4.924 4.340 0.001 0.000 0.282 420 L C 1.727 178.652 176.870 0.092 0.000 1.147 420 L CA -0.319 54.569 54.840 0.080 0.000 0.936 420 L CB 0.102 42.208 42.059 0.079 0.000 1.279 420 L HN 0.081 nan 8.230 nan 0.000 0.461 421 A N 3.509 126.372 122.820 0.072 0.000 1.927 421 A HA -0.212 4.108 4.320 0.001 0.000 0.220 421 A C 2.055 179.693 177.584 0.091 0.000 1.185 421 A CA 1.811 53.889 52.037 0.068 0.000 0.639 421 A CB -0.488 18.539 19.000 0.044 0.000 0.820 421 A HN 0.813 nan 8.150 nan 0.000 0.451 422 E N -0.688 119.561 120.200 0.082 0.000 2.130 422 E HA -0.200 4.151 4.350 0.001 0.000 0.196 422 E C 1.449 178.121 176.600 0.120 0.000 0.998 422 E CA 1.591 58.042 56.400 0.084 0.000 0.806 422 E CB -0.260 29.471 29.700 0.052 0.000 0.738 422 E HN 0.644 nan 8.360 nan 0.000 0.459 423 c N -0.856 117.823 118.600 0.131 0.000 2.974 423 c HA 0.549 5.119 4.570 0.001 0.000 0.282 423 c C 0.877 175.156 174.090 0.313 0.000 1.292 423 c CA 0.026 56.452 56.329 0.162 0.000 1.710 423 c CB 0.051 42.624 42.510 0.105 0.000 2.036 423 c HN 0.285 nan 8.230 nan 0.000 0.629 424 A N 0.911 123.883 122.820 0.253 0.000 3.474 424 A HA 0.521 4.841 4.320 0.001 0.000 0.251 424 A C -2.851 174.758 177.584 0.042 0.000 1.062 424 A CA -0.543 51.603 52.037 0.183 0.000 0.945 424 A CB -0.092 19.060 19.000 0.253 0.000 1.296 424 A HN 0.201 nan 8.150 nan 0.000 0.592 425 P HA 0.034 nan 4.420 nan 0.000 0.271 425 P C -0.013 177.208 177.300 -0.131 0.000 1.233 425 P CA 0.046 63.117 63.100 -0.048 0.000 0.795 425 P CB 0.554 32.208 31.700 -0.077 0.000 0.936 426 N N 0.640 119.269 118.700 -0.118 0.000 2.434 426 N HA 0.024 4.764 4.740 0.001 0.000 0.266 426 N C 1.246 176.634 175.510 -0.203 0.000 1.223 426 N CA -0.312 52.651 53.050 -0.146 0.000 0.972 426 N CB 0.285 38.714 38.487 -0.096 0.000 1.207 426 N HN 0.477 nan 8.380 nan 0.000 0.525 427 E N 0.732 120.787 120.200 -0.241 0.000 2.086 427 E HA -0.269 4.081 4.350 0.001 0.000 0.205 427 E C 0.720 177.192 176.600 -0.214 0.000 1.027 427 E CA 1.845 58.051 56.400 -0.324 0.000 0.830 427 E CB -0.090 29.453 29.700 -0.262 0.000 0.751 427 E HN 0.494 nan 8.360 nan 0.000 0.456 428 D N -0.982 119.338 120.400 -0.133 0.000 2.312 428 D HA -0.102 4.538 4.640 0.001 0.000 0.211 428 D C 1.249 177.502 176.300 -0.079 0.000 0.964 428 D CA 0.637 54.586 54.000 -0.085 0.000 0.877 428 D CB 0.099 40.863 40.800 -0.060 0.000 0.924 428 D HN 0.200 nan 8.370 nan 0.000 0.515 429 Q N -0.672 119.069 119.800 -0.099 0.000 2.320 429 Q HA 0.170 4.511 4.340 0.001 0.000 0.201 429 Q C 0.936 176.869 176.000 -0.111 0.000 0.910 429 Q CA 0.713 56.466 55.803 -0.082 0.000 0.946 429 Q CB 0.289 28.988 28.738 -0.066 0.000 1.062 429 Q HN 0.233 nan 8.270 nan 0.000 0.503 430 G N -2.245 106.471 108.800 -0.141 0.000 2.255 430 G HA2 0.030 3.991 3.960 0.001 0.000 0.196 430 G HA3 0.030 3.991 3.960 0.001 0.000 0.196 430 G C 0.591 175.353 174.900 -0.229 0.000 0.998 430 G CA -0.063 44.942 45.100 -0.158 0.000 0.656 430 G HN 1.086 nan 8.290 nan 0.000 0.490 431 G N -0.120 108.499 108.800 -0.301 0.000 2.728 431 G HA2 0.189 4.149 3.960 0.001 0.000 0.294 431 G HA3 0.189 4.149 3.960 0.001 0.000 0.294 431 G C -0.165 174.495 174.900 -0.399 0.000 1.342 431 G CA 0.061 44.933 45.100 -0.380 0.000 0.866 431 G HN 0.824 nan 8.290 nan 0.000 0.534 432 K N -0.566 119.607 120.400 -0.379 0.000 2.180 432 K HA 0.448 4.769 4.320 0.001 0.000 0.251 432 K C 0.115 176.544 176.600 -0.285 0.000 1.014 432 K CA -0.073 55.997 56.287 -0.361 0.000 0.913 432 K CB 0.334 32.488 32.500 -0.577 0.000 1.008 432 K HN 0.453 nan 8.250 nan 0.000 0.490 433 Y N -0.628 119.671 120.300 -0.001 0.000 2.392 433 Y HA 0.005 4.555 4.550 0.001 0.000 0.323 433 Y C 1.807 177.737 175.900 0.050 0.000 1.291 433 Y CA -0.187 57.923 58.100 0.016 0.000 1.345 433 Y CB 0.595 39.084 38.460 0.048 0.000 1.320 433 Y HN 0.307 nan 8.280 nan 0.000 0.518 434 V N 1.395 121.382 119.914 0.122 0.000 2.392 434 V HA -0.259 3.861 4.120 0.001 0.000 0.249 434 V C 1.532 177.768 176.094 0.237 0.000 1.059 434 V CA 1.845 64.175 62.300 0.049 0.000 1.051 434 V CB -0.330 31.340 31.823 -0.255 0.000 0.658 434 V HN 0.716 nan 8.190 nan 0.000 0.455 435 M N -0.621 119.115 119.600 0.226 0.000 2.639 435 M HA 0.126 4.606 4.480 0.001 0.000 0.220 435 M C 0.260 176.785 176.300 0.374 0.000 1.155 435 M CA -0.515 54.929 55.300 0.239 0.000 1.003 435 M CB -1.608 31.099 32.600 0.178 0.000 1.725 435 M HN 0.429 nan 8.290 nan 0.000 0.489 436 Y N 3.654 124.096 120.300 0.237 0.000 2.526 436 Y HA 0.082 4.633 4.550 0.001 0.000 0.330 436 Y C -1.164 174.764 175.900 0.046 0.000 1.156 436 Y CA -1.474 56.710 58.100 0.141 0.000 1.419 436 Y CB 0.549 39.064 38.460 0.092 0.000 1.250 436 Y HN 0.116 nan 8.280 nan 0.000 0.540 437 P HA -0.211 nan 4.420 nan 0.000 0.217 437 P C -0.173 176.883 177.300 -0.406 0.000 1.148 437 P CA 1.664 64.258 63.100 -0.843 0.000 0.834 437 P CB 0.256 31.495 31.700 -0.769 0.000 0.783 438 I N 0.128 120.575 120.570 -0.204 0.000 2.312 438 I HA 0.293 4.463 4.170 0.001 0.000 0.290 438 I C 0.539 176.742 176.117 0.143 0.000 1.008 438 I CA -1.316 60.013 61.300 0.048 0.000 1.226 438 I CB 1.314 39.419 38.000 0.175 0.000 1.371 438 I HN -0.155 nan 8.210 nan 0.000 0.468 439 A N 7.038 129.883 122.820 0.042 0.000 2.567 439 A HA 0.152 4.472 4.320 0.001 0.000 0.263 439 A C 0.523 178.153 177.584 0.076 0.000 1.030 439 A CA -0.117 51.939 52.037 0.032 0.000 0.833 439 A CB -0.640 18.372 19.000 0.020 0.000 0.924 439 A HN 0.663 nan 8.150 nan 0.000 0.518 440 V N 1.969 121.933 119.914 0.083 0.000 3.096 440 V HA 0.331 4.451 4.120 0.001 0.000 0.306 440 V C 1.310 177.430 176.094 0.043 0.000 1.088 440 V CA 0.386 62.727 62.300 0.068 0.000 1.129 440 V CB 0.806 32.663 31.823 0.057 0.000 1.014 440 V HN 1.313 nan 8.190 nan 0.000 0.486 441 S N 0.488 116.207 115.700 0.032 0.000 2.446 441 S HA 0.276 4.746 4.470 0.001 0.000 0.225 441 S C 1.655 176.232 174.600 -0.039 0.000 1.016 441 S CA 0.798 58.995 58.200 -0.006 0.000 0.943 441 S CB -0.069 63.110 63.200 -0.034 0.000 0.786 441 S HN 2.667 nan 8.310 nan 0.000 0.508 442 G N 1.315 110.082 108.800 -0.054 0.000 2.157 442 G HA2 -0.201 3.759 3.960 0.001 0.000 0.239 442 G HA3 -0.201 3.759 3.960 0.001 0.000 0.239 442 G C 0.319 175.134 174.900 -0.141 0.000 0.982 442 G CA 0.362 45.420 45.100 -0.070 0.000 0.650 442 G HN 0.543 nan 8.290 nan 0.000 0.527 443 D N 0.028 120.258 120.400 -0.283 0.000 2.333 443 D HA 0.080 4.720 4.640 0.001 0.000 0.208 443 D C 0.726 176.746 176.300 -0.467 0.000 0.984 443 D CA 0.569 54.328 54.000 -0.402 0.000 0.873 443 D CB 0.084 40.563 40.800 -0.535 0.000 0.935 443 D HN 0.607 nan 8.370 nan 0.000 0.521 444 H N 0.659 119.683 119.070 -0.076 0.000 2.472 444 H HA 0.134 4.691 4.556 0.001 0.000 0.335 444 H C 1.140 176.400 175.328 -0.113 0.000 1.136 444 H CA -0.323 55.666 56.048 -0.099 0.000 1.264 444 H CB 2.134 31.820 29.762 -0.126 0.000 1.486 444 H HN -0.130 nan 8.280 nan 0.000 0.517 445 E N 2.181 122.386 120.200 0.008 0.000 2.065 445 E HA -0.236 4.114 4.350 0.001 0.000 0.201 445 E C 1.028 177.569 176.600 -0.098 0.000 1.016 445 E CA 1.776 58.146 56.400 -0.049 0.000 0.818 445 E CB 0.037 29.707 29.700 -0.050 0.000 0.749 445 E HN 0.520 nan 8.360 nan 0.000 0.453 446 N N 0.392 118.977 118.700 -0.192 0.000 2.396 446 N HA -0.071 4.669 4.740 0.001 0.000 0.180 446 N C 1.197 176.561 175.510 -0.242 0.000 1.028 446 N CA 0.891 53.719 53.050 -0.369 0.000 0.893 446 N CB -0.494 37.439 38.487 -0.924 0.000 0.967 446 N HN 0.374 nan 8.380 nan 0.000 0.440 447 N N 1.006 119.623 118.700 -0.139 0.000 2.091 447 N HA -0.170 4.570 4.740 0.001 0.000 0.193 447 N C 0.848 176.315 175.510 -0.072 0.000 1.021 447 N CA 1.122 54.129 53.050 -0.072 0.000 0.862 447 N CB -0.061 38.405 38.487 -0.034 0.000 1.018 447 N HN 0.312 nan 8.380 nan 0.000 0.429 448 K N -0.512 119.838 120.400 -0.085 0.000 2.444 448 K HA 0.156 4.476 4.320 0.001 0.000 0.193 448 K C -0.006 176.490 176.600 -0.174 0.000 1.024 448 K CA 0.241 56.462 56.287 -0.111 0.000 1.077 448 K CB 0.409 32.864 32.500 -0.076 0.000 0.833 448 K HN 0.118 nan 8.250 nan 0.000 0.517 449 M N -0.033 119.499 119.600 -0.113 0.000 2.724 449 M HA 0.356 4.836 4.480 0.001 0.000 0.310 449 M C -0.421 175.849 176.300 -0.050 0.000 1.217 449 M CA -0.846 54.411 55.300 -0.072 0.000 0.894 449 M CB 0.896 33.567 32.600 0.119 0.000 1.719 449 M HN -0.207 nan 8.290 nan 0.000 0.479 450 F N 0.441 120.399 119.950 0.012 0.000 2.394 450 F HA 0.351 4.878 4.527 0.001 0.000 0.340 450 F C 1.215 176.815 175.800 -0.332 0.000 1.105 450 F CA -0.217 57.745 58.000 -0.063 0.000 1.124 450 F CB 1.124 40.074 39.000 -0.083 0.000 1.145 450 F HN 0.597 nan 8.300 nan 0.000 0.505 451 S N 1.944 117.442 115.700 -0.336 0.000 2.634 451 S HA 0.122 4.592 4.470 0.001 0.000 0.261 451 S C 0.899 175.324 174.600 -0.292 0.000 1.271 451 S CA -0.725 56.965 58.200 -0.851 0.000 0.985 451 S CB 0.894 63.734 63.200 -0.600 0.000 0.968 451 S HN 0.628 nan 8.310 nan 0.000 0.568 452 Q N -0.119 119.528 119.800 -0.254 0.000 2.170 452 Q HA -0.065 4.275 4.340 0.001 0.000 0.203 452 Q C 2.448 178.438 176.000 -0.016 0.000 0.976 452 Q CA 1.267 57.015 55.803 -0.092 0.000 0.858 452 Q CB -1.202 27.495 28.738 -0.068 0.000 0.907 452 Q HN 0.822 nan 8.270 nan 0.000 0.433 453 c N 0.198 118.790 118.600 -0.013 0.000 2.432 453 c HA -0.081 4.489 4.570 0.001 0.000 0.277 453 c C 2.975 177.107 174.090 0.070 0.000 1.249 453 c CA 0.965 57.318 56.329 0.039 0.000 1.725 453 c CB -0.936 41.608 42.510 0.058 0.000 2.028 453 c HN 0.474 nan 8.230 nan 0.000 0.477 454 S N 0.422 116.179 115.700 0.095 0.000 2.368 454 S HA -0.152 4.319 4.470 0.001 0.000 0.224 454 S C 1.856 176.536 174.600 0.133 0.000 1.029 454 S CA 1.233 59.515 58.200 0.137 0.000 0.988 454 S CB -0.234 63.138 63.200 0.287 0.000 0.838 454 S HN 0.641 nan 8.310 nan 0.000 0.462 455 K N 1.110 121.615 120.400 0.176 0.000 2.057 455 K HA -0.124 4.196 4.320 0.001 0.000 0.207 455 K C 2.439 179.180 176.600 0.234 0.000 1.049 455 K CA 1.228 57.698 56.287 0.306 0.000 0.931 455 K CB -0.185 32.420 32.500 0.176 0.000 0.714 455 K HN 0.414 nan 8.250 nan 0.000 0.440 456 Q N 0.292 120.173 119.800 0.136 0.000 2.020 456 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 456 Q C 2.321 178.381 176.000 0.101 0.000 0.982 456 Q CA 1.844 57.720 55.803 0.123 0.000 0.838 456 Q CB -0.071 28.710 28.738 0.073 0.000 0.899 456 Q HN 0.206 nan 8.270 nan 0.000 0.423 457 S N 0.939 116.676 115.700 0.062 0.000 2.354 457 S HA -0.151 4.320 4.470 0.001 0.000 0.219 457 S C 2.023 176.609 174.600 -0.023 0.000 1.035 457 S CA 1.173 59.385 58.200 0.020 0.000 1.037 457 S CB -0.386 62.832 63.200 0.030 0.000 0.956 457 S HN 0.276 nan 8.310 nan 0.000 0.428 458 I N 0.374 120.912 120.570 -0.054 0.000 2.208 458 I HA -0.243 3.928 4.170 0.001 0.000 0.245 458 I C 2.375 178.362 176.117 -0.217 0.000 1.097 458 I CA 1.624 62.800 61.300 -0.206 0.000 1.363 458 I CB -0.488 37.178 38.000 -0.558 0.000 1.051 458 I HN 0.280 nan 8.210 nan 0.000 0.413 459 Y N 2.247 122.425 120.300 -0.203 0.000 2.114 459 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 459 Y C 2.441 178.197 175.900 -0.240 0.000 1.165 459 Y CA 1.790 59.780 58.100 -0.184 0.000 1.148 459 Y CB -0.367 38.059 38.460 -0.057 0.000 0.972 459 Y HN -0.052 nan 8.280 nan 0.000 0.504 460 K N -0.377 119.847 120.400 -0.293 0.000 2.026 460 K HA -0.111 4.209 4.320 0.001 0.000 0.208 460 K C 2.199 178.606 176.600 -0.322 0.000 1.048 460 K CA 2.094 58.163 56.287 -0.364 0.000 0.929 460 K CB -0.982 31.408 32.500 -0.183 0.000 0.713 460 K HN 0.336 nan 8.250 nan 0.000 0.439 461 T N 1.152 115.568 114.554 -0.229 0.000 2.684 461 T HA -0.112 4.238 4.350 0.001 0.000 0.267 461 T C 1.847 176.376 174.700 -0.285 0.000 1.036 461 T CA 1.521 63.495 62.100 -0.210 0.000 1.148 461 T CB -0.286 68.497 68.868 -0.142 0.000 0.863 461 T HN 0.113 nan 8.240 nan 0.000 0.436 462 I N 0.797 121.186 120.570 -0.302 0.000 2.286 462 I HA -0.169 4.001 4.170 0.001 0.000 0.248 462 I C 2.701 178.608 176.117 -0.350 0.000 1.115 462 I CA 1.338 62.437 61.300 -0.336 0.000 1.392 462 I CB -0.418 37.470 38.000 -0.187 0.000 1.065 462 I HN 0.350 nan 8.210 nan 0.000 0.418 463 E N 0.571 120.507 120.200 -0.440 0.000 2.085 463 E HA -0.239 4.111 4.350 0.001 0.000 0.194 463 E C 2.273 178.699 176.600 -0.290 0.000 0.994 463 E CA 2.036 58.172 56.400 -0.440 0.000 0.801 463 E CB -0.024 29.287 29.700 -0.648 0.000 0.743 463 E HN 0.561 nan 8.360 nan 0.000 0.453 464 S N -0.255 115.278 115.700 -0.279 0.000 2.470 464 S HA 0.072 4.543 4.470 0.001 0.000 0.222 464 S C 1.668 176.139 174.600 -0.215 0.000 1.024 464 S CA 0.179 58.253 58.200 -0.210 0.000 0.931 464 S CB 0.250 63.344 63.200 -0.176 0.000 0.791 464 S HN -0.015 nan 8.310 nan 0.000 0.513 465 K N 1.439 121.664 120.400 -0.292 0.000 2.352 465 K HA 0.439 4.759 4.320 0.001 0.000 0.194 465 K C 2.185 178.473 176.600 -0.520 0.000 1.038 465 K CA 0.781 56.868 56.287 -0.332 0.000 1.023 465 K CB -0.518 31.792 32.500 -0.318 0.000 0.840 465 K HN 0.425 nan 8.250 nan 0.000 0.519 466 A N 2.283 124.704 122.820 -0.665 0.000 1.865 466 A HA -0.244 4.076 4.320 0.001 0.000 0.217 466 A C 2.126 179.553 177.584 -0.262 0.000 1.191 466 A CA 1.568 53.115 52.037 -0.816 0.000 0.623 466 A CB -0.511 18.295 19.000 -0.323 0.000 0.826 466 A HN 0.431 nan 8.150 nan 0.000 0.444 467 Q N -0.764 118.953 119.800 -0.139 0.000 2.226 467 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 467 Q C 1.875 177.846 176.000 -0.047 0.000 0.975 467 Q CA 1.156 56.932 55.803 -0.046 0.000 0.866 467 Q CB -0.223 28.491 28.738 -0.039 0.000 0.915 467 Q HN 0.682 nan 8.270 nan 0.000 0.440 468 E N 0.454 120.597 120.200 -0.095 0.000 2.028 468 E HA -0.136 4.215 4.350 0.001 0.000 0.191 468 E C 1.715 178.304 176.600 -0.020 0.000 0.988 468 E CA 1.734 58.093 56.400 -0.067 0.000 0.799 468 E CB 0.212 29.852 29.700 -0.099 0.000 0.755 468 E HN 0.581 nan 8.360 nan 0.000 0.447 469 c N -1.005 117.607 118.600 0.019 0.000 3.772 469 c HA 0.459 5.029 4.570 0.001 0.000 0.293 469 c C 0.221 174.485 174.090 0.290 0.000 1.659 469 c CA -0.953 55.442 56.329 0.111 0.000 1.810 469 c CB -1.061 41.494 42.510 0.074 0.000 3.059 469 c HN -0.103 nan 8.230 nan 0.000 0.617 470 F N 2.943 122.879 119.950 -0.023 0.000 2.382 470 F HA 0.601 5.129 4.527 0.001 0.000 0.331 470 F C 0.782 176.575 175.800 -0.010 0.000 1.121 470 F CA -0.029 57.968 58.000 -0.006 0.000 1.183 470 F CB 0.647 39.673 39.000 0.044 0.000 1.207 470 F HN 0.355 nan 8.300 nan 0.000 0.555 471 Q N 0.243 120.108 119.800 0.108 0.000 3.017 471 Q HA 0.377 4.717 4.340 0.001 0.000 0.299 471 Q C -1.007 174.996 176.000 0.004 0.000 1.046 471 Q CA -1.135 54.693 55.803 0.042 0.000 0.821 471 Q CB 1.869 30.609 28.738 0.004 0.000 1.481 471 Q HN 0.504 nan 8.270 nan 0.000 0.494 472 E N 1.136 121.331 120.200 -0.009 0.000 2.331 472 E HA 0.190 4.540 4.350 0.001 0.000 0.272 472 E C -0.668 175.908 176.600 -0.041 0.000 1.036 472 E CA -0.465 55.919 56.400 -0.026 0.000 0.864 472 E CB 0.825 30.515 29.700 -0.017 0.000 1.035 472 E HN 0.150 nan 8.360 nan 0.000 0.408 473 R N 1.661 122.130 120.500 -0.052 0.000 2.449 473 R HA 0.041 4.382 4.340 0.001 0.000 0.296 473 R C -0.572 175.708 176.300 -0.034 0.000 1.047 473 R CA 0.441 56.511 56.100 -0.050 0.000 1.018 473 R CB 0.245 30.512 30.300 -0.054 0.000 0.962 473 R HN 0.358 nan 8.270 nan 0.000 0.428 474 S N 0.000 115.682 115.700 -0.029 0.000 2.498 474 S HA 0.000 4.470 4.470 0.001 0.000 0.327 474 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 474 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517