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 1bkc_1_I 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 AEcAPNEEQG 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 0.000 176.295 176.300 -0.009 0.000 1.140 221 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 221 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 222 K N 3.657 124.080 120.400 0.038 0.000 2.083 222 K HA 0.111 4.578 4.320 0.245 0.000 0.246 222 K C 0.713 177.432 176.600 0.199 0.000 1.160 222 K CA 0.154 56.507 56.287 0.109 0.000 1.060 222 K CB -0.358 32.219 32.500 0.129 0.000 1.417 222 K HN 0.276 nan 8.250 nan 0.000 0.329 223 N N -0.169 118.585 118.700 0.090 0.000 2.194 223 N HA 0.002 4.889 4.740 0.245 0.000 0.231 223 N C -0.823 174.749 175.510 0.104 0.000 1.247 223 N CA -0.417 52.623 53.050 -0.016 0.000 0.884 223 N CB 0.833 38.961 38.487 -0.598 0.000 1.146 223 N HN -0.011 nan 8.380 nan 0.000 0.516 224 T N 0.573 115.138 114.554 0.019 0.000 2.848 224 T HA 0.279 4.777 4.350 0.245 0.000 0.285 224 T C -0.916 173.463 174.700 -0.534 0.000 0.995 224 T CA -0.565 61.418 62.100 -0.194 0.000 0.970 224 T CB 1.681 70.491 68.868 -0.096 0.000 0.976 224 T HN 0.264 nan 8.240 nan 0.000 0.441 225 c N 5.787 123.930 118.600 -0.761 0.000 2.349 225 c HA 0.413 5.131 4.570 0.245 0.000 0.348 225 c C 0.163 174.092 174.090 -0.268 0.000 1.223 225 c CA -0.912 54.970 56.329 -0.746 0.000 1.746 225 c CB -1.331 40.810 42.510 -0.615 0.000 2.360 225 c HN 0.598 nan 8.230 nan 0.000 0.533 226 K N 6.650 126.947 120.400 -0.170 0.000 2.297 226 K HA 0.449 4.916 4.320 0.245 0.000 0.286 226 K C -0.268 176.309 176.600 -0.038 0.000 1.053 226 K CA 0.141 56.382 56.287 -0.078 0.000 0.940 226 K CB 0.728 33.200 32.500 -0.048 0.000 1.019 226 K HN 0.715 nan 8.250 nan 0.000 0.475 227 L N 2.777 123.997 121.223 -0.005 0.000 2.331 227 L HA 0.464 4.951 4.340 0.245 0.000 0.275 227 L C -0.008 176.899 176.870 0.061 0.000 1.022 227 L CA -1.458 53.406 54.840 0.041 0.000 0.812 227 L CB 0.921 43.022 42.059 0.069 0.000 1.257 227 L HN 0.305 nan 8.230 nan 0.000 0.435 228 L N 3.013 124.289 121.223 0.087 0.000 2.257 228 L HA 0.477 4.964 4.340 0.245 0.000 0.290 228 L C -0.664 176.318 176.870 0.186 0.000 1.044 228 L CA 0.020 54.925 54.840 0.108 0.000 0.810 228 L CB 1.300 43.409 42.059 0.083 0.000 1.193 228 L HN 0.296 nan 8.230 nan 0.000 0.425 229 V N 6.182 126.211 119.914 0.192 0.000 2.370 229 V HA 0.503 4.771 4.120 0.245 0.000 0.283 229 V C -0.293 175.945 176.094 0.240 0.000 1.023 229 V CA -0.585 61.879 62.300 0.273 0.000 0.857 229 V CB 1.752 33.723 31.823 0.247 0.000 0.985 229 V HN 0.548 nan 8.190 nan 0.000 0.443 230 V N 4.116 124.190 119.914 0.266 0.000 2.448 230 V HA 0.773 5.040 4.120 0.245 0.000 0.295 230 V C 0.302 176.502 176.094 0.176 0.000 1.025 230 V CA -0.598 61.840 62.300 0.230 0.000 0.859 230 V CB 1.773 33.785 31.823 0.315 0.000 0.988 230 V HN 0.947 nan 8.190 nan 0.000 0.431 231 A N 3.699 126.608 122.820 0.148 0.000 2.271 231 A HA 0.705 5.173 4.320 0.245 0.000 0.317 231 A C -0.104 177.606 177.584 0.210 0.000 1.245 231 A CA -0.659 51.443 52.037 0.108 0.000 0.857 231 A CB 0.472 19.562 19.000 0.149 0.000 1.175 231 A HN 0.919 nan 8.150 nan 0.000 0.512 232 D N 1.448 121.984 120.400 0.228 0.000 2.414 232 D HA -0.034 4.753 4.640 0.245 0.000 0.259 232 D C 1.304 177.745 176.300 0.234 0.000 1.269 232 D CA 0.184 54.322 54.000 0.231 0.000 1.028 232 D CB 0.043 40.965 40.800 0.203 0.000 1.093 232 D HN 0.695 nan 8.370 nan 0.000 0.545 233 H N -0.310 118.870 119.070 0.184 0.000 2.457 233 H HA 0.003 4.707 4.556 0.247 0.000 0.294 233 H C 1.484 176.969 175.328 0.262 0.000 1.064 233 H CA 0.937 57.105 56.048 0.199 0.000 1.330 233 H CB -0.070 29.765 29.762 0.122 0.000 1.395 233 H HN 0.346 nan 8.280 nan 0.000 0.541 234 R N -0.321 119.955 120.500 -0.373 0.000 2.066 234 R HA -0.084 4.403 4.340 0.245 0.000 0.232 234 R C 2.318 178.766 176.300 0.246 0.000 1.131 234 R CA 1.527 57.633 56.100 0.010 0.000 0.955 234 R CB -0.461 29.873 30.300 0.057 0.000 0.851 234 R HN 0.252 nan 8.270 nan 0.000 0.432 235 F N 0.504 120.532 119.950 0.130 0.000 2.102 235 F HA -0.272 4.402 4.527 0.244 0.000 0.298 235 F C 2.280 178.109 175.800 0.048 0.000 1.105 235 F CA 1.431 59.504 58.000 0.123 0.000 1.239 235 F CB -0.448 38.654 39.000 0.170 0.000 0.991 235 F HN -0.020 nan 8.300 nan 0.000 0.474 236 Y N 1.352 121.765 120.300 0.188 0.000 2.081 236 Y HA -0.316 4.380 4.550 0.244 0.000 0.280 236 Y C 2.798 178.618 175.900 -0.134 0.000 1.163 236 Y CA 2.554 60.688 58.100 0.055 0.000 1.135 236 Y CB -0.727 37.794 38.460 0.103 0.000 0.970 236 Y HN 0.124 nan 8.280 nan 0.000 0.498 237 R N -1.495 118.896 120.500 -0.183 0.000 2.062 237 R HA -0.168 4.319 4.340 0.245 0.000 0.229 237 R C 1.760 177.658 176.300 -0.671 0.000 1.128 237 R CA 1.895 57.688 56.100 -0.513 0.000 0.960 237 R CB -0.681 29.274 30.300 -0.574 0.000 0.855 237 R HN 0.420 nan 8.270 nan 0.000 0.432 238 Y N -0.752 119.289 120.300 -0.432 0.000 2.448 238 Y HA 0.122 4.819 4.550 0.245 0.000 0.289 238 Y C 2.064 177.449 175.900 -0.857 0.000 1.114 238 Y CA 0.577 58.245 58.100 -0.719 0.000 1.235 238 Y CB 0.339 38.072 38.460 -1.212 0.000 1.045 238 Y HN 0.032 nan 8.280 nan 0.000 0.554 239 M N -1.956 117.171 119.600 -0.789 0.000 2.653 239 M HA 0.283 4.910 4.480 0.245 0.000 0.259 239 M C 1.932 177.803 176.300 -0.714 0.000 1.244 239 M CA 0.818 55.559 55.300 -0.933 0.000 1.163 239 M CB -0.697 30.855 32.600 -1.747 0.000 1.309 239 M HN 0.229 nan 8.290 nan 0.000 0.509 240 G N -0.130 108.321 108.800 -0.582 0.000 3.042 240 G HA2 0.059 4.166 3.960 0.245 0.000 0.212 240 G HA3 0.059 4.166 3.960 0.245 0.000 0.212 240 G C 0.734 175.420 174.900 -0.357 0.000 1.166 240 G CA -0.247 44.639 45.100 -0.356 0.000 0.767 240 G HN 0.506 nan 8.290 nan 0.000 0.546 241 R N -1.342 118.920 120.500 -0.396 0.000 3.758 241 R HA -0.199 4.288 4.340 0.245 0.000 0.299 241 R C 1.411 177.461 176.300 -0.416 0.000 1.182 241 R CA 0.482 56.377 56.100 -0.342 0.000 0.809 241 R CB -2.058 28.106 30.300 -0.227 0.000 1.249 241 R HN 1.075 nan 8.270 nan 0.000 0.497 242 G N 0.133 108.522 108.800 -0.686 0.000 2.225 242 G HA2 -0.338 3.769 3.960 0.245 0.000 0.267 242 G HA3 -0.338 3.769 3.960 0.245 0.000 0.267 242 G C -0.231 174.218 174.900 -0.751 0.000 1.024 242 G CA 0.849 45.344 45.100 -1.007 0.000 0.784 242 G HN 0.549 nan 8.290 nan 0.000 0.507 243 E N -0.880 119.010 120.200 -0.517 0.000 2.210 243 E HA 0.360 4.858 4.350 0.245 0.000 0.266 243 E C 0.866 177.527 176.600 0.103 0.000 0.883 243 E CA -0.551 55.780 56.400 -0.115 0.000 0.761 243 E CB 1.668 31.318 29.700 -0.083 0.000 1.156 243 E HN 0.282 nan 8.360 nan 0.000 0.412 244 E N 2.246 122.605 120.200 0.266 0.000 2.106 244 E HA -0.184 4.314 4.350 0.245 0.000 0.192 244 E C 1.526 178.218 176.600 0.153 0.000 0.984 244 E CA 1.685 58.246 56.400 0.269 0.000 0.806 244 E CB 0.230 30.049 29.700 0.199 0.000 0.750 244 E HN 0.530 nan 8.360 nan 0.000 0.458 245 S N -0.115 115.643 115.700 0.097 0.000 2.345 245 S HA -0.147 4.471 4.470 0.245 0.000 0.220 245 S C 2.142 176.785 174.600 0.072 0.000 1.031 245 S CA 1.649 59.891 58.200 0.071 0.000 0.996 245 S CB -0.869 62.358 63.200 0.045 0.000 0.882 245 S HN 0.209 nan 8.310 nan 0.000 0.445 246 T N 2.350 116.935 114.554 0.051 0.000 2.684 246 T HA -0.097 4.400 4.350 0.245 0.000 0.267 246 T C 2.049 176.807 174.700 0.097 0.000 1.036 246 T CA 1.996 64.124 62.100 0.046 0.000 1.148 246 T CB -1.203 67.653 68.868 -0.021 0.000 0.863 246 T HN 0.591 nan 8.240 nan 0.000 0.436 247 T N 2.066 116.687 114.554 0.110 0.000 2.607 247 T HA -0.164 4.333 4.350 0.245 0.000 0.267 247 T C 2.300 177.152 174.700 0.252 0.000 1.049 247 T CA 1.930 64.163 62.100 0.222 0.000 1.162 247 T CB -0.995 68.071 68.868 0.329 0.000 0.863 247 T HN 0.408 nan 8.240 nan 0.000 0.424 248 T N 2.611 117.272 114.554 0.179 0.000 2.665 248 T HA -0.157 4.340 4.350 0.245 0.000 0.268 248 T C 2.057 176.818 174.700 0.102 0.000 1.035 248 T CA 1.357 63.530 62.100 0.123 0.000 1.151 248 T CB -0.493 68.431 68.868 0.093 0.000 0.862 248 T HN 0.294 nan 8.240 nan 0.000 0.438 249 N N 0.291 119.055 118.700 0.107 0.000 2.084 249 N HA -0.075 4.812 4.740 0.245 0.000 0.190 249 N C 1.565 177.129 175.510 0.091 0.000 1.030 249 N CA 1.067 54.164 53.050 0.079 0.000 0.849 249 N CB -0.668 37.860 38.487 0.070 0.000 1.012 249 N HN 0.490 nan 8.380 nan 0.000 0.423 250 Y N 1.544 121.863 120.300 0.031 0.000 2.165 250 Y HA -0.105 4.591 4.550 0.244 0.000 0.286 250 Y C 2.144 178.040 175.900 -0.006 0.000 1.155 250 Y CA 1.409 59.531 58.100 0.037 0.000 1.164 250 Y CB -0.304 38.207 38.460 0.085 0.000 0.978 250 Y HN -0.002 nan 8.280 nan 0.000 0.513 251 L N -0.668 120.633 121.223 0.130 0.000 2.072 251 L HA -0.199 4.288 4.340 0.245 0.000 0.205 251 L C 2.388 179.177 176.870 -0.135 0.000 1.079 251 L CA 1.154 55.911 54.840 -0.138 0.000 0.752 251 L CB -0.493 41.423 42.059 -0.239 0.000 0.906 251 L HN 0.257 nan 8.230 nan 0.000 0.436 252 I N -0.216 120.321 120.570 -0.054 0.000 2.226 252 I HA -0.283 4.035 4.170 0.245 0.000 0.245 252 I C 2.450 178.527 176.117 -0.066 0.000 1.100 252 I CA 1.430 62.704 61.300 -0.043 0.000 1.374 252 I CB -0.221 37.773 38.000 -0.011 0.000 1.057 252 I HN 0.313 nan 8.210 nan 0.000 0.413 253 E N 0.573 120.716 120.200 -0.096 0.000 2.107 253 E HA -0.212 4.285 4.350 0.245 0.000 0.191 253 E C 2.254 178.765 176.600 -0.148 0.000 0.982 253 E CA 0.904 57.236 56.400 -0.114 0.000 0.809 253 E CB -0.070 29.549 29.700 -0.135 0.000 0.756 253 E HN 0.435 nan 8.360 nan 0.000 0.459 254 L N 1.156 122.241 121.223 -0.230 0.000 2.017 254 L HA -0.202 4.285 4.340 0.245 0.000 0.208 254 L C 2.194 179.024 176.870 -0.068 0.000 1.073 254 L CA 1.039 55.767 54.840 -0.186 0.000 0.745 254 L CB -0.097 41.817 42.059 -0.242 0.000 0.894 254 L HN 0.116 nan 8.230 nan 0.000 0.432 255 I N 0.223 120.755 120.570 -0.063 0.000 2.208 255 I HA -0.313 4.004 4.170 0.245 0.000 0.245 255 I C 2.236 178.350 176.117 -0.005 0.000 1.097 255 I CA 1.836 63.129 61.300 -0.012 0.000 1.363 255 I CB -1.446 36.550 38.000 -0.006 0.000 1.051 255 I HN 0.457 nan 8.210 nan 0.000 0.413 256 D N 0.732 121.120 120.400 -0.019 0.000 2.117 256 D HA -0.184 4.604 4.640 0.245 0.000 0.197 256 D C 2.376 178.682 176.300 0.010 0.000 0.987 256 D CA 1.297 55.294 54.000 -0.005 0.000 0.829 256 D CB 0.089 40.879 40.800 -0.017 0.000 0.961 256 D HN 0.163 nan 8.370 nan 0.000 0.460 257 R N -0.225 120.273 120.500 -0.003 0.000 2.073 257 R HA -0.089 4.398 4.340 0.245 0.000 0.234 257 R C 2.439 178.772 176.300 0.055 0.000 1.134 257 R CA 1.303 57.409 56.100 0.011 0.000 0.952 257 R CB -0.466 29.826 30.300 -0.013 0.000 0.850 257 R HN 0.185 nan 8.270 nan 0.000 0.433 258 V N 1.358 121.315 119.914 0.072 0.000 2.343 258 V HA -0.245 4.022 4.120 0.245 0.000 0.247 258 V C 1.900 178.127 176.094 0.222 0.000 1.051 258 V CA 2.096 64.487 62.300 0.153 0.000 1.036 258 V CB -0.564 31.336 31.823 0.129 0.000 0.654 258 V HN 0.310 nan 8.190 nan 0.000 0.451 259 D N 0.311 120.785 120.400 0.124 0.000 2.133 259 D HA -0.219 4.569 4.640 0.245 0.000 0.195 259 D C 1.767 178.166 176.300 0.164 0.000 0.997 259 D CA 1.477 55.558 54.000 0.135 0.000 0.840 259 D CB -0.175 40.660 40.800 0.058 0.000 0.947 259 D HN 0.409 nan 8.370 nan 0.000 0.452 260 D N -0.371 120.094 120.400 0.109 0.000 2.149 260 D HA -0.138 4.649 4.640 0.245 0.000 0.198 260 D C 2.231 178.589 176.300 0.096 0.000 0.990 260 D CA 0.653 54.701 54.000 0.081 0.000 0.839 260 D CB -0.221 40.606 40.800 0.046 0.000 0.948 260 D HN 0.393 nan 8.370 nan 0.000 0.460 261 I N -0.281 120.364 120.570 0.125 0.000 2.202 261 I HA -0.283 4.034 4.170 0.245 0.000 0.242 261 I C 2.141 178.321 176.117 0.106 0.000 1.091 261 I CA 0.907 62.258 61.300 0.085 0.000 1.368 261 I CB -0.218 37.820 38.000 0.064 0.000 1.058 261 I HN -0.025 nan 8.210 nan 0.000 0.410 262 Y N 0.473 120.868 120.300 0.158 0.000 2.145 262 Y HA -0.204 4.498 4.550 0.253 0.000 0.286 262 Y C 2.776 178.794 175.900 0.196 0.000 1.145 262 Y CA 1.504 59.742 58.100 0.230 0.000 1.148 262 Y CB -0.402 38.167 38.460 0.180 0.000 0.981 262 Y HN -0.020 nan 8.280 nan 0.000 0.507 263 R N 0.206 120.885 120.500 0.299 0.000 2.148 263 R HA -0.120 4.367 4.340 0.245 0.000 0.227 263 R C 1.153 177.516 176.300 0.105 0.000 1.103 263 R CA 1.156 57.378 56.100 0.204 0.000 0.983 263 R CB -0.090 30.289 30.300 0.132 0.000 0.874 263 R HN 0.332 nan 8.270 nan 0.000 0.451 264 N N 0.153 118.881 118.700 0.046 0.000 2.398 264 N HA -0.066 4.821 4.740 0.245 0.000 0.188 264 N C 0.090 175.534 175.510 -0.110 0.000 1.122 264 N CA 0.433 53.474 53.050 -0.015 0.000 0.866 264 N CB 0.548 39.028 38.487 -0.013 0.000 0.970 264 N HN 0.126 nan 8.380 nan 0.000 0.462 265 T N -0.301 114.118 114.554 -0.225 0.000 2.780 265 T HA 0.496 4.993 4.350 0.245 0.000 0.294 265 T C -0.165 174.155 174.700 -0.634 0.000 0.949 265 T CA -0.785 60.994 62.100 -0.536 0.000 1.074 265 T CB 0.960 69.337 68.868 -0.819 0.000 0.910 265 T HN 0.099 nan 8.240 nan 0.000 0.501 266 A N 4.944 127.525 122.820 -0.398 0.000 2.506 266 A HA 0.401 4.869 4.320 0.245 0.000 0.320 266 A C 0.724 178.201 177.584 -0.179 0.000 1.424 266 A CA -0.929 51.000 52.037 -0.181 0.000 1.044 266 A CB -0.433 18.531 19.000 -0.060 0.000 1.140 266 A HN 1.097 nan 8.150 nan 0.000 0.538 267 W N 1.077 122.482 121.300 0.175 0.000 2.421 267 W HA -0.119 4.669 4.660 0.213 0.000 0.270 267 W C 1.073 177.514 176.519 -0.130 0.000 1.233 267 W CA 1.147 58.553 57.345 0.102 0.000 1.226 267 W CB 0.193 29.842 29.460 0.314 0.000 1.121 267 W HN 0.824 nan 8.180 nan 0.000 0.579 268 D N -1.607 118.786 120.400 -0.011 0.000 2.440 268 D HA -0.025 4.762 4.640 0.245 0.000 0.216 268 D C 0.301 176.512 176.300 -0.148 0.000 1.150 268 D CA 0.049 53.846 54.000 -0.340 0.000 0.832 268 D CB -1.046 39.419 40.800 -0.558 0.000 0.992 268 D HN 0.027 nan 8.370 nan 0.000 0.502 269 N N -0.321 118.337 118.700 -0.069 0.000 2.741 269 N HA -0.193 4.694 4.740 0.245 0.000 0.251 269 N C 0.238 175.735 175.510 -0.020 0.000 1.112 269 N CA 1.081 54.100 53.050 -0.052 0.000 0.750 269 N CB -1.184 37.269 38.487 -0.057 0.000 1.119 269 N HN 0.589 nan 8.380 nan 0.000 0.561 270 A N -0.399 122.430 122.820 0.015 0.000 2.497 270 A HA 0.739 5.206 4.320 0.245 0.000 0.186 270 A C 1.384 179.023 177.584 0.091 0.000 1.242 270 A CA 0.528 52.590 52.037 0.042 0.000 1.625 270 A CB -0.537 18.485 19.000 0.038 0.000 2.054 270 A HN 0.171 nan 8.150 nan 0.000 0.753 271 G N -0.983 107.900 108.800 0.139 0.000 3.042 271 G HA2 0.301 4.408 3.960 0.245 0.000 0.212 271 G HA3 0.301 4.408 3.960 0.245 0.000 0.212 271 G C -0.041 175.022 174.900 0.272 0.000 1.166 271 G CA 0.116 45.318 45.100 0.169 0.000 0.767 271 G HN 0.278 nan 8.290 nan 0.000 0.546 272 F N 2.997 123.076 119.950 0.215 0.000 2.605 272 F HA 0.402 5.073 4.527 0.241 0.000 0.352 272 F C 0.813 176.898 175.800 0.476 0.000 1.236 272 F CA -0.691 57.540 58.000 0.384 0.000 1.267 272 F CB -0.219 39.039 39.000 0.429 0.000 1.632 272 F HN 0.082 nan 8.300 nan 0.000 0.639 273 K N 0.718 121.318 120.400 0.334 0.000 2.499 273 K HA 0.789 5.256 4.320 0.245 0.000 0.277 273 K C 0.311 177.026 176.600 0.192 0.000 1.025 273 K CA -0.763 55.704 56.287 0.299 0.000 0.900 273 K CB 1.447 34.019 32.500 0.120 0.000 1.494 273 K HN 0.228 nan 8.250 nan 0.000 0.442 274 G N -0.364 108.533 108.800 0.161 0.000 2.141 274 G HA2 -0.240 3.867 3.960 0.245 0.000 0.242 274 G HA3 -0.240 3.867 3.960 0.245 0.000 0.242 274 G C -0.976 173.913 174.900 -0.018 0.000 0.982 274 G CA 0.104 45.219 45.100 0.024 0.000 0.662 274 G HN 0.437 nan 8.290 nan 0.000 0.527 275 Y N 0.674 121.139 120.300 0.276 0.000 2.313 275 Y HA 0.552 5.250 4.550 0.246 0.000 0.332 275 Y C 1.112 177.254 175.900 0.404 0.000 1.071 275 Y CA 0.823 59.145 58.100 0.371 0.000 1.169 275 Y CB 1.758 40.541 38.460 0.538 0.000 1.192 275 Y HN 0.423 nan 8.280 nan 0.000 0.487 276 G N 2.418 111.424 108.800 0.342 0.000 2.731 276 G HA2 0.627 4.735 3.960 0.245 0.000 0.309 276 G HA3 0.627 4.735 3.960 0.245 0.000 0.309 276 G C -1.549 173.381 174.900 0.049 0.000 1.273 276 G CA -0.912 44.325 45.100 0.227 0.000 0.798 276 G HN 0.653 nan 8.290 nan 0.000 0.509 277 I N -2.809 117.743 120.570 -0.031 0.000 2.785 277 I HA 0.858 5.175 4.170 0.245 0.000 0.302 277 I C -1.115 174.973 176.117 -0.049 0.000 1.069 277 I CA -0.971 60.281 61.300 -0.080 0.000 1.045 277 I CB 2.445 40.359 38.000 -0.144 0.000 1.236 277 I HN 0.478 nan 8.210 nan 0.000 0.429 278 Q N 3.594 123.366 119.800 -0.048 0.000 2.391 278 Q HA 0.547 5.034 4.340 0.245 0.000 0.279 278 Q C -1.419 174.572 176.000 -0.014 0.000 1.028 278 Q CA -0.798 54.989 55.803 -0.026 0.000 0.836 278 Q CB 3.474 32.196 28.738 -0.026 0.000 1.414 278 Q HN 0.638 nan 8.270 nan 0.000 0.397 279 I N 1.833 122.403 120.570 0.000 0.000 2.496 279 I HA -0.027 4.290 4.170 0.245 0.000 0.285 279 I C 1.118 177.242 176.117 0.011 0.000 1.080 279 I CA 0.365 61.675 61.300 0.016 0.000 1.404 279 I CB 0.913 38.928 38.000 0.024 0.000 1.403 279 I HN 0.779 nan 8.210 nan 0.000 0.539 280 E N 4.560 124.769 120.200 0.015 0.000 2.099 280 E HA -0.010 4.488 4.350 0.245 0.000 0.191 280 E C 0.143 176.754 176.600 0.018 0.000 0.962 280 E CA 0.791 57.196 56.400 0.009 0.000 0.826 280 E CB 0.440 30.141 29.700 0.002 0.000 0.788 280 E HN 0.639 nan 8.360 nan 0.000 0.461 281 Q N -0.073 119.747 119.800 0.033 0.000 2.320 281 Q HA 0.406 4.893 4.340 0.245 0.000 0.272 281 Q C -1.636 174.402 176.000 0.064 0.000 1.023 281 Q CA -0.425 55.403 55.803 0.041 0.000 0.855 281 Q CB 1.229 29.988 28.738 0.036 0.000 1.367 281 Q HN 0.132 nan 8.270 nan 0.000 0.406 282 I N 3.465 124.073 120.570 0.063 0.000 2.377 282 I HA 0.545 4.862 4.170 0.245 0.000 0.293 282 I C -0.359 175.808 176.117 0.083 0.000 0.987 282 I CA -0.962 60.385 61.300 0.078 0.000 1.185 282 I CB 1.565 39.603 38.000 0.064 0.000 1.341 282 I HN 0.535 nan 8.210 nan 0.000 0.455 283 R N 7.025 127.591 120.500 0.109 0.000 2.409 283 R HA 0.593 5.080 4.340 0.245 0.000 0.313 283 R C -1.045 175.321 176.300 0.109 0.000 0.953 283 R CA -0.753 55.412 56.100 0.108 0.000 0.849 283 R CB 2.201 32.586 30.300 0.141 0.000 1.171 283 R HN 0.546 nan 8.270 nan 0.000 0.458 284 I N 4.644 125.254 120.570 0.068 0.000 2.354 284 I HA 0.301 4.618 4.170 0.245 0.000 0.292 284 I C 0.027 176.119 176.117 -0.042 0.000 0.989 284 I CA -0.648 60.677 61.300 0.042 0.000 1.188 284 I CB 1.357 39.383 38.000 0.042 0.000 1.342 284 I HN 0.305 nan 8.210 nan 0.000 0.457 285 L N 7.268 128.479 121.223 -0.020 0.000 2.264 285 L HA 0.391 4.879 4.340 0.245 0.000 0.287 285 L C 0.936 177.696 176.870 -0.183 0.000 1.039 285 L CA -0.504 54.309 54.840 -0.046 0.000 0.829 285 L CB 0.825 42.925 42.059 0.068 0.000 1.211 285 L HN 0.620 nan 8.230 nan 0.000 0.427 286 K N 0.979 121.157 120.400 -0.369 0.000 2.167 286 K HA 0.007 4.474 4.320 0.245 0.000 0.203 286 K C 0.746 177.269 176.600 -0.129 0.000 1.052 286 K CA 0.638 56.533 56.287 -0.652 0.000 0.956 286 K CB 0.246 32.392 32.500 -0.590 0.000 0.735 286 K HN 0.695 nan 8.250 nan 0.000 0.451 287 S N 0.200 115.858 115.700 -0.071 0.000 2.632 287 S HA 0.479 5.097 4.470 0.245 0.000 0.289 287 S C -2.983 171.519 174.600 -0.163 0.000 1.115 287 S CA -1.991 56.175 58.200 -0.056 0.000 0.889 287 S CB 1.998 65.159 63.200 -0.064 0.000 1.116 287 S HN -0.236 nan 8.310 nan 0.000 0.486 288 P HA 0.169 nan 4.420 nan 0.000 0.267 288 P C -0.859 176.294 177.300 -0.246 0.000 1.200 288 P CA -0.006 62.751 63.100 -0.572 0.000 0.772 288 P CB 0.190 31.522 31.700 -0.613 0.000 0.855 289 Q N 2.160 121.844 119.800 -0.192 0.000 2.293 289 Q HA 0.088 4.575 4.340 0.245 0.000 0.263 289 Q C -0.247 175.668 176.000 -0.142 0.000 1.002 289 Q CA 0.183 55.847 55.803 -0.231 0.000 0.910 289 Q CB 0.082 28.530 28.738 -0.483 0.000 1.185 289 Q HN 0.217 nan 8.270 nan 0.000 0.401 290 E N 2.657 122.784 120.200 -0.122 0.000 2.360 290 E HA 0.216 4.714 4.350 0.245 0.000 0.269 290 E C -0.517 176.052 176.600 -0.050 0.000 1.022 290 E CA -0.057 56.302 56.400 -0.069 0.000 0.887 290 E CB 0.744 30.411 29.700 -0.056 0.000 0.990 290 E HN 0.507 nan 8.360 nan 0.000 0.426 291 V N 0.073 119.979 119.914 -0.013 0.000 3.113 291 V HA 0.559 4.826 4.120 0.245 0.000 0.316 291 V C 0.158 176.259 176.094 0.011 0.000 1.125 291 V CA -1.181 61.126 62.300 0.012 0.000 1.026 291 V CB 1.685 33.534 31.823 0.043 0.000 1.080 291 V HN 0.383 nan 8.190 nan 0.000 0.444 292 K N 0.879 121.290 120.400 0.018 0.000 2.098 292 K HA 0.513 4.980 4.320 0.245 0.000 0.258 292 K C -2.682 173.928 176.600 0.017 0.000 0.973 292 K CA -1.791 54.505 56.287 0.015 0.000 0.898 292 K CB 0.978 33.488 32.500 0.016 0.000 1.057 292 K HN 0.517 nan 8.250 nan 0.000 0.447 293 P HA -0.232 nan 4.420 nan 0.000 0.261 293 P C 0.675 177.985 177.300 0.016 0.000 1.140 293 P CA 1.448 64.558 63.100 0.016 0.000 0.757 293 P CB 0.139 31.847 31.700 0.013 0.000 0.735 294 G N 2.026 110.837 108.800 0.019 0.000 2.396 294 G HA2 -0.274 3.833 3.960 0.245 0.000 0.242 294 G HA3 -0.274 3.833 3.960 0.245 0.000 0.242 294 G C 0.102 175.002 174.900 0.000 0.000 1.069 294 G CA 0.032 45.142 45.100 0.015 0.000 0.633 294 G HN 0.587 nan 8.290 nan 0.000 0.517 295 E N 1.199 121.401 120.200 0.003 0.000 2.318 295 E HA 0.547 5.045 4.350 0.245 0.000 0.265 295 E C 0.318 176.911 176.600 -0.012 0.000 1.069 295 E CA -0.146 56.254 56.400 -0.001 0.000 0.893 295 E CB 0.808 30.527 29.700 0.031 0.000 1.076 295 E HN 0.623 nan 8.360 nan 0.000 0.414 296 K N 1.204 121.593 120.400 -0.018 0.000 2.482 296 K HA 0.574 5.041 4.320 0.245 0.000 0.257 296 K C -1.427 175.296 176.600 0.205 0.000 0.969 296 K CA -0.877 55.431 56.287 0.035 0.000 0.842 296 K CB 2.229 34.611 32.500 -0.197 0.000 1.359 296 K HN 0.621 nan 8.250 nan 0.000 0.441 297 H N 0.160 119.361 119.070 0.218 0.000 3.046 297 H HA 0.151 4.855 4.556 0.246 0.000 0.363 297 H C 0.051 175.567 175.328 0.313 0.000 1.203 297 H CA -0.777 55.405 56.048 0.224 0.000 1.169 297 H CB 1.154 30.977 29.762 0.103 0.000 1.851 297 H HN 0.718 nan 8.280 nan 0.000 0.546 298 Y N 2.329 122.541 120.300 -0.146 0.000 2.333 298 Y HA -0.103 4.595 4.550 0.247 0.000 0.290 298 Y C 1.287 177.296 175.900 0.181 0.000 1.144 298 Y CA 1.623 59.626 58.100 -0.162 0.000 1.228 298 Y CB -0.227 38.091 38.460 -0.236 0.000 0.985 298 Y HN 0.584 nan 8.280 nan 0.000 0.542 299 N N 1.501 120.142 118.700 -0.097 0.000 2.268 299 N HA 0.067 4.954 4.740 0.245 0.000 0.204 299 N C 0.414 176.094 175.510 0.283 0.000 1.124 299 N CA -0.065 53.042 53.050 0.096 0.000 0.838 299 N CB 0.044 38.435 38.487 -0.160 0.000 0.994 299 N HN 0.527 nan 8.380 nan 0.000 0.489 300 M N -1.080 118.733 119.600 0.355 0.000 2.167 300 M HA 0.254 4.881 4.480 0.245 0.000 0.300 300 M C 1.192 177.671 176.300 0.298 0.000 1.171 300 M CA 0.196 55.642 55.300 0.244 0.000 1.171 300 M CB 0.540 33.292 32.600 0.253 0.000 1.396 300 M HN -0.195 nan 8.290 nan 0.000 0.466 301 A N 1.210 124.120 122.820 0.150 0.000 1.897 301 A HA 0.055 4.523 4.320 0.245 0.000 0.215 301 A C 0.978 178.706 177.584 0.240 0.000 1.181 301 A CA 0.979 53.120 52.037 0.173 0.000 0.620 301 A CB -0.265 18.766 19.000 0.051 0.000 0.821 301 A HN 0.828 nan 8.150 nan 0.000 0.443 302 K N 1.222 121.724 120.400 0.171 0.000 2.218 302 K HA 0.332 4.799 4.320 0.245 0.000 0.276 302 K C 0.268 176.921 176.600 0.089 0.000 1.022 302 K CA 0.134 56.487 56.287 0.110 0.000 0.946 302 K CB 1.036 33.566 32.500 0.050 0.000 1.000 302 K HN 0.449 nan 8.250 nan 0.000 0.468 303 S N 1.898 117.602 115.700 0.006 0.000 2.603 303 S HA 0.198 4.815 4.470 0.245 0.000 0.268 303 S C -0.840 173.455 174.600 -0.507 0.000 1.317 303 S CA -0.542 57.546 58.200 -0.187 0.000 1.012 303 S CB 0.485 63.691 63.200 0.011 0.000 0.926 303 S HN 0.575 nan 8.310 nan 0.000 0.539 304 Y N 2.175 121.708 120.300 -1.279 0.000 2.442 304 Y HA 0.516 5.213 4.550 0.244 0.000 0.344 304 Y C -2.310 173.265 175.900 -0.542 0.000 0.976 304 Y CA -2.257 55.207 58.100 -1.060 0.000 1.040 304 Y CB 2.503 39.956 38.460 -1.679 0.000 1.228 304 Y HN 0.524 nan 8.280 nan 0.000 0.451 305 P HA -0.005 nan 4.420 nan 0.000 0.245 305 P C -0.506 176.413 177.300 -0.635 0.000 1.206 305 P CA 0.750 63.034 63.100 -1.361 0.000 0.781 305 P CB 0.436 31.505 31.700 -1.052 0.000 0.994 306 N N 1.262 119.742 118.700 -0.367 0.000 2.558 306 N HA 0.051 4.938 4.740 0.245 0.000 0.242 306 N C 0.713 176.129 175.510 -0.156 0.000 0.979 306 N CA -0.208 52.715 53.050 -0.211 0.000 0.931 306 N CB 0.866 39.271 38.487 -0.138 0.000 1.122 306 N HN -0.003 nan 8.380 nan 0.000 0.508 307 E N 1.500 121.622 120.200 -0.131 0.000 2.472 307 E HA -0.103 4.394 4.350 0.245 0.000 0.200 307 E C 0.395 176.969 176.600 -0.044 0.000 1.046 307 E CA 0.859 57.214 56.400 -0.076 0.000 0.871 307 E CB 0.161 29.834 29.700 -0.044 0.000 0.806 307 E HN 0.642 nan 8.360 nan 0.000 0.533 308 E N 1.223 121.398 120.200 -0.042 0.000 2.299 308 E HA 0.010 4.507 4.350 0.245 0.000 0.193 308 E C 0.297 176.886 176.600 -0.019 0.000 0.998 308 E CA 0.187 56.573 56.400 -0.024 0.000 0.851 308 E CB 0.220 29.905 29.700 -0.025 0.000 0.795 308 E HN 0.207 nan 8.360 nan 0.000 0.492 309 K N 0.961 121.345 120.400 -0.026 0.000 2.219 309 K HA -0.015 4.452 4.320 0.245 0.000 0.258 309 K C 0.437 177.034 176.600 -0.005 0.000 1.008 309 K CA 0.033 56.311 56.287 -0.015 0.000 0.928 309 K CB 0.612 33.106 32.500 -0.009 0.000 0.983 309 K HN -0.101 nan 8.250 nan 0.000 0.484 310 D N -0.074 120.316 120.400 -0.017 0.000 2.224 310 D HA -0.022 4.766 4.640 0.245 0.000 0.205 310 D C -0.192 176.096 176.300 -0.020 0.000 0.965 310 D CA 0.719 54.698 54.000 -0.036 0.000 0.852 310 D CB 0.401 41.148 40.800 -0.088 0.000 0.947 310 D HN 0.543 nan 8.370 nan 0.000 0.494 311 A N -1.262 121.568 122.820 0.017 0.000 2.530 311 A HA 0.537 5.005 4.320 0.245 0.000 0.288 311 A C -1.395 176.346 177.584 0.262 0.000 1.172 311 A CA -0.838 51.266 52.037 0.111 0.000 0.733 311 A CB 0.275 19.274 19.000 -0.002 0.000 1.320 311 A HN 0.165 nan 8.150 nan 0.000 0.419 312 W N 0.405 121.823 121.300 0.196 0.000 2.093 312 W HA 0.380 5.188 4.660 0.246 0.000 0.352 312 W C 0.524 177.181 176.519 0.229 0.000 1.294 312 W CA 1.078 58.561 57.345 0.230 0.000 1.290 312 W CB 0.362 29.993 29.460 0.286 0.000 1.149 312 W HN 0.784 nan 8.180 nan 0.000 0.606 313 D N 0.810 121.446 120.400 0.393 0.000 2.417 313 D HA -0.023 4.764 4.640 0.245 0.000 0.250 313 D C 0.890 177.315 176.300 0.209 0.000 1.166 313 D CA 0.068 54.206 54.000 0.230 0.000 0.881 313 D CB 1.318 42.208 40.800 0.149 0.000 1.164 313 D HN 0.198 nan 8.370 nan 0.000 0.467 314 V N 4.853 124.739 119.914 -0.048 0.000 2.343 314 V HA -0.244 4.023 4.120 0.245 0.000 0.247 314 V C 1.921 177.879 176.094 -0.228 0.000 1.051 314 V CA 1.812 63.869 62.300 -0.406 0.000 1.036 314 V CB -0.365 30.917 31.823 -0.902 0.000 0.654 314 V HN 0.649 nan 8.190 nan 0.000 0.451 315 K N -0.781 119.545 120.400 -0.125 0.000 2.097 315 K HA -0.142 4.325 4.320 0.245 0.000 0.206 315 K C 2.113 178.721 176.600 0.015 0.000 1.049 315 K CA 1.795 58.029 56.287 -0.087 0.000 0.933 315 K CB -0.307 32.164 32.500 -0.048 0.000 0.717 315 K HN 0.445 nan 8.250 nan 0.000 0.442 316 M N 0.564 120.245 119.600 0.135 0.000 2.175 316 M HA -0.127 4.501 4.480 0.245 0.000 0.264 316 M C 2.217 178.654 176.300 0.228 0.000 1.063 316 M CA 0.998 56.464 55.300 0.278 0.000 1.119 316 M CB -0.245 32.645 32.600 0.483 0.000 1.377 316 M HN 0.075 nan 8.290 nan 0.000 0.415 317 L N 0.488 121.776 121.223 0.109 0.000 2.046 317 L HA -0.146 4.341 4.340 0.245 0.000 0.208 317 L C 2.132 178.854 176.870 -0.247 0.000 1.077 317 L CA 1.558 56.176 54.840 -0.369 0.000 0.747 317 L CB -0.680 41.181 42.059 -0.330 0.000 0.896 317 L HN 0.203 nan 8.230 nan 0.000 0.432 318 L N -0.329 120.803 121.223 -0.152 0.000 2.046 318 L HA -0.191 4.296 4.340 0.245 0.000 0.208 318 L C 2.361 179.265 176.870 0.056 0.000 1.077 318 L CA 1.775 56.559 54.840 -0.094 0.000 0.747 318 L CB -0.704 41.223 42.059 -0.220 0.000 0.896 318 L HN 0.404 nan 8.230 nan 0.000 0.432 319 E N -1.026 119.215 120.200 0.069 0.000 2.031 319 E HA -0.313 4.184 4.350 0.245 0.000 0.193 319 E C 2.142 178.801 176.600 0.100 0.000 0.994 319 E CA 1.370 57.855 56.400 0.140 0.000 0.800 319 E CB -0.216 29.561 29.700 0.129 0.000 0.752 319 E HN 0.470 nan 8.360 nan 0.000 0.447 320 Q N 0.502 120.324 119.800 0.036 0.000 2.077 320 Q HA -0.221 4.266 4.340 0.245 0.000 0.206 320 Q C 1.862 177.878 176.000 0.027 0.000 0.989 320 Q CA 1.605 57.414 55.803 0.009 0.000 0.853 320 Q CB -0.494 28.164 28.738 -0.133 0.000 0.907 320 Q HN 0.293 nan 8.270 nan 0.000 0.418 321 F N 0.324 120.112 119.950 -0.270 0.000 2.065 321 F HA -0.258 4.415 4.527 0.244 0.000 0.298 321 F C 2.166 177.799 175.800 -0.278 0.000 1.112 321 F CA 2.099 59.791 58.000 -0.513 0.000 1.212 321 F CB -0.881 37.769 39.000 -0.583 0.000 0.975 321 F HN 0.062 nan 8.300 nan 0.000 0.476 322 S N 0.438 115.997 115.700 -0.234 0.000 2.359 322 S HA -0.253 4.365 4.470 0.245 0.000 0.224 322 S C 1.885 176.402 174.600 -0.139 0.000 1.035 322 S CA 1.507 59.567 58.200 -0.235 0.000 1.018 322 S CB -1.124 62.078 63.200 0.003 0.000 0.876 322 S HN 0.528 nan 8.310 nan 0.000 0.448 323 F N 2.674 122.536 119.950 -0.148 0.000 2.095 323 F HA -0.188 4.486 4.527 0.244 0.000 0.298 323 F C 1.909 177.650 175.800 -0.098 0.000 1.104 323 F CA 1.738 59.679 58.000 -0.099 0.000 1.232 323 F CB -0.251 38.717 39.000 -0.053 0.000 0.987 323 F HN 0.106 nan 8.300 nan 0.000 0.475 324 D N -0.119 120.330 120.400 0.083 0.000 2.234 324 D HA -0.069 4.719 4.640 0.245 0.000 0.205 324 D C 1.829 178.095 176.300 -0.057 0.000 0.962 324 D CA 0.931 54.970 54.000 0.065 0.000 0.855 324 D CB -0.055 40.830 40.800 0.142 0.000 0.951 324 D HN 0.338 nan 8.370 nan 0.000 0.500 325 I N 0.385 120.794 120.570 -0.267 0.000 3.875 325 I HA 0.146 4.463 4.170 0.245 0.000 0.329 325 I C 1.823 177.802 176.117 -0.230 0.000 1.295 325 I CA -0.082 61.037 61.300 -0.302 0.000 1.129 325 I CB -0.070 37.494 38.000 -0.727 0.000 1.008 325 I HN -0.189 nan 8.210 nan 0.000 0.413 326 A N 0.199 122.912 122.820 -0.179 0.000 1.927 326 A HA -0.311 4.156 4.320 0.245 0.000 0.220 326 A C 2.287 179.841 177.584 -0.050 0.000 1.185 326 A CA 2.281 54.290 52.037 -0.048 0.000 0.639 326 A CB -0.675 18.285 19.000 -0.066 0.000 0.820 326 A HN 0.595 nan 8.150 nan 0.000 0.451 327 E N -0.512 119.643 120.200 -0.075 0.000 2.058 327 E HA -0.270 4.227 4.350 0.245 0.000 0.194 327 E C 1.835 178.371 176.600 -0.107 0.000 0.997 327 E CA 1.743 58.102 56.400 -0.070 0.000 0.801 327 E CB -0.091 29.583 29.700 -0.044 0.000 0.746 327 E HN 0.656 nan 8.360 nan 0.000 0.450 328 E N 0.221 120.361 120.200 -0.100 0.000 2.112 328 E HA -0.007 4.490 4.350 0.245 0.000 0.190 328 E C 1.769 178.278 176.600 -0.152 0.000 0.979 328 E CA 0.972 57.313 56.400 -0.098 0.000 0.814 328 E CB -0.255 29.416 29.700 -0.049 0.000 0.762 328 E HN 0.377 nan 8.360 nan 0.000 0.460 329 A N 1.082 123.786 122.820 -0.194 0.000 1.978 329 A HA -0.206 4.261 4.320 0.245 0.000 0.220 329 A C 2.243 179.571 177.584 -0.425 0.000 1.170 329 A CA 1.859 53.760 52.037 -0.228 0.000 0.636 329 A CB -0.859 18.040 19.000 -0.169 0.000 0.810 329 A HN 0.328 nan 8.150 nan 0.000 0.448 330 S N -0.526 114.770 115.700 -0.674 0.000 2.469 330 S HA -0.087 4.531 4.470 0.245 0.000 0.238 330 S C 1.320 175.627 174.600 -0.488 0.000 0.998 330 S CA 1.445 59.009 58.200 -1.059 0.000 0.957 330 S CB -0.213 62.469 63.200 -0.863 0.000 0.764 330 S HN 0.632 nan 8.310 nan 0.000 0.514 331 K N 0.767 120.996 120.400 -0.286 0.000 2.374 331 K HA 0.315 4.782 4.320 0.245 0.000 0.202 331 K C -0.042 176.491 176.600 -0.112 0.000 1.040 331 K CA 0.014 56.203 56.287 -0.162 0.000 1.085 331 K CB 1.316 33.749 32.500 -0.112 0.000 0.873 331 K HN 0.458 nan 8.250 nan 0.000 0.539 332 V N -3.473 116.370 119.914 -0.118 0.000 3.046 332 V HA 0.249 4.516 4.120 0.245 0.000 0.316 332 V C 1.244 177.310 176.094 -0.047 0.000 1.104 332 V CA -1.293 60.970 62.300 -0.063 0.000 1.006 332 V CB 1.294 33.094 31.823 -0.038 0.000 1.058 332 V HN 0.153 nan 8.190 nan 0.000 0.440 333 c N 1.779 120.365 118.600 -0.024 0.000 2.432 333 c HA 0.270 4.987 4.570 0.245 0.000 0.277 333 c C 0.683 174.780 174.090 0.013 0.000 1.249 333 c CA 0.863 57.190 56.329 -0.004 0.000 1.725 333 c CB -1.268 41.209 42.510 -0.054 0.000 2.028 333 c HN 0.705 nan 8.230 nan 0.000 0.477 334 L N -0.090 121.149 121.223 0.028 0.000 2.424 334 L HA 0.637 5.124 4.340 0.245 0.000 0.258 334 L C -0.618 176.315 176.870 0.104 0.000 0.995 334 L CA -0.387 54.503 54.840 0.084 0.000 0.821 334 L CB 1.836 43.971 42.059 0.126 0.000 1.383 334 L HN 0.180 nan 8.230 nan 0.000 0.410 335 A N 0.868 123.774 122.820 0.144 0.000 2.331 335 A HA 0.643 5.110 4.320 0.245 0.000 0.320 335 A C -1.405 176.381 177.584 0.337 0.000 1.138 335 A CA -0.370 51.787 52.037 0.199 0.000 0.790 335 A CB 0.903 19.953 19.000 0.083 0.000 1.206 335 A HN 0.755 nan 8.150 nan 0.000 0.470 336 H N 2.737 121.932 119.070 0.207 0.000 2.609 336 H HA 0.453 5.155 4.556 0.243 0.000 0.344 336 H C -1.710 173.481 175.328 -0.228 0.000 1.040 336 H CA -0.527 55.511 56.048 -0.015 0.000 1.216 336 H CB 1.715 31.424 29.762 -0.087 0.000 1.529 336 H HN 0.600 nan 8.280 nan 0.000 0.519 337 L N 5.738 126.344 121.223 -1.029 0.000 2.276 337 L HA 0.337 4.824 4.340 0.245 0.000 0.286 337 L C -1.522 174.879 176.870 -0.782 0.000 1.061 337 L CA -0.007 54.201 54.840 -1.052 0.000 0.807 337 L CB -0.035 41.000 42.059 -1.707 0.000 1.177 337 L HN 0.367 nan 8.230 nan 0.000 0.429 338 F N 4.064 123.827 119.950 -0.311 0.000 2.388 338 F HA 0.584 5.258 4.527 0.246 0.000 0.358 338 F C 0.641 176.317 175.800 -0.207 0.000 1.122 338 F CA -0.242 57.567 58.000 -0.319 0.000 1.056 338 F CB 1.819 40.371 39.000 -0.747 0.000 1.155 338 F HN 0.536 nan 8.300 nan 0.000 0.461 339 T N 2.227 116.879 114.554 0.164 0.000 2.888 339 T HA 0.475 4.973 4.350 0.245 0.000 0.288 339 T C -1.994 172.954 174.700 0.413 0.000 1.063 339 T CA -0.488 61.766 62.100 0.256 0.000 1.010 339 T CB 1.104 70.018 68.868 0.076 0.000 1.214 339 T HN 0.429 nan 8.240 nan 0.000 0.533 340 Y N 2.630 123.007 120.300 0.128 0.000 2.628 340 Y HA 0.449 5.147 4.550 0.246 0.000 0.354 340 Y C -0.824 175.001 175.900 -0.126 0.000 1.061 340 Y CA -0.465 57.652 58.100 0.029 0.000 1.251 340 Y CB 0.307 38.810 38.460 0.073 0.000 1.098 340 Y HN 0.672 nan 8.280 nan 0.000 0.626 341 Q N 1.829 121.363 119.800 -0.443 0.000 2.352 341 Q HA 0.290 4.777 4.340 0.245 0.000 0.270 341 Q C -1.927 173.639 176.000 -0.724 0.000 1.006 341 Q CA -1.029 54.479 55.803 -0.492 0.000 0.880 341 Q CB 1.978 30.528 28.738 -0.314 0.000 1.392 341 Q HN 0.323 nan 8.270 nan 0.000 0.401 342 D N 2.838 122.935 120.400 -0.505 0.000 2.517 342 D HA 0.230 5.017 4.640 0.245 0.000 0.220 342 D C -0.855 175.270 176.300 -0.291 0.000 1.158 342 D CA -0.280 53.471 54.000 -0.415 0.000 0.992 342 D CB -0.186 40.434 40.800 -0.300 0.000 1.058 342 D HN 0.280 nan 8.370 nan 0.000 0.516 343 F N 1.501 121.379 119.950 -0.121 0.000 2.628 343 F HA 0.017 4.691 4.527 0.245 0.000 0.362 343 F C 1.564 177.293 175.800 -0.117 0.000 1.148 343 F CA -0.079 57.873 58.000 -0.081 0.000 1.352 343 F CB 0.175 39.135 39.000 -0.066 0.000 1.081 343 F HN 0.174 nan 8.300 nan 0.000 0.605 344 D N 2.831 123.309 120.400 0.130 0.000 2.449 344 D HA 0.028 4.815 4.640 0.245 0.000 0.236 344 D C 0.777 177.074 176.300 -0.005 0.000 1.149 344 D CA 0.566 54.583 54.000 0.028 0.000 0.878 344 D CB 0.284 41.105 40.800 0.036 0.000 1.198 344 D HN 0.546 nan 8.370 nan 0.000 0.446 345 M N 0.928 120.505 119.600 -0.037 0.000 2.360 345 M HA -0.261 4.366 4.480 0.245 0.000 0.202 345 M C 0.926 177.200 176.300 -0.043 0.000 0.390 345 M CA 0.754 56.048 55.300 -0.011 0.000 0.470 345 M CB -1.780 30.832 32.600 0.020 0.000 1.637 345 M HN 0.797 nan 8.290 nan 0.000 0.885 346 G N -1.141 107.510 108.800 -0.248 0.000 2.162 346 G HA2 -0.262 3.845 3.960 0.245 0.000 0.260 346 G HA3 -0.262 3.845 3.960 0.245 0.000 0.260 346 G C 0.052 174.898 174.900 -0.090 0.000 0.976 346 G CA 0.573 45.505 45.100 -0.279 0.000 0.655 346 G HN 0.546 nan 8.290 nan 0.000 0.533 347 T N 0.737 115.276 114.554 -0.025 0.000 2.870 347 T HA 0.465 4.963 4.350 0.245 0.000 0.300 347 T C 1.744 176.528 174.700 0.140 0.000 0.989 347 T CA 0.316 62.434 62.100 0.031 0.000 1.139 347 T CB 1.349 70.213 68.868 -0.007 0.000 0.920 347 T HN 0.225 nan 8.240 nan 0.000 0.537 348 L N 2.085 123.369 121.223 0.102 0.000 2.425 348 L HA 0.418 4.905 4.340 0.245 0.000 0.215 348 L C 1.382 178.372 176.870 0.200 0.000 1.065 348 L CA 0.136 55.065 54.840 0.149 0.000 0.842 348 L CB 0.153 42.255 42.059 0.072 0.000 1.033 348 L HN 0.810 nan 8.230 nan 0.000 0.474 349 G N -0.949 107.902 108.800 0.085 0.000 2.554 349 G HA2 0.548 4.655 3.960 0.245 0.000 0.306 349 G HA3 0.548 4.655 3.960 0.245 0.000 0.306 349 G C -2.370 172.497 174.900 -0.056 0.000 1.320 349 G CA -0.245 44.876 45.100 0.034 0.000 0.800 349 G HN -0.225 nan 8.290 nan 0.000 0.481 350 L N -0.659 120.527 121.223 -0.063 0.000 2.672 350 L HA 0.855 5.342 4.340 0.245 0.000 0.256 350 L C -1.016 175.797 176.870 -0.095 0.000 0.946 350 L CA -0.213 54.567 54.840 -0.100 0.000 0.889 350 L CB 1.353 43.260 42.059 -0.253 0.000 1.441 350 L HN 1.857 nan 8.230 nan 0.000 0.418 351 A N 2.482 125.239 122.820 -0.105 0.000 2.604 351 A HA 0.713 5.181 4.320 0.245 0.000 0.295 351 A C -2.067 175.402 177.584 -0.192 0.000 1.067 351 A CA -0.467 51.529 52.037 -0.070 0.000 0.683 351 A CB 1.137 20.259 19.000 0.204 0.000 1.281 351 A HN 0.467 nan 8.150 nan 0.000 0.407 352 Y N 0.471 120.785 120.300 0.023 0.000 2.309 352 Y HA 0.402 5.100 4.550 0.247 0.000 0.327 352 Y C 0.754 176.657 175.900 0.005 0.000 1.172 352 Y CA 0.060 58.148 58.100 -0.020 0.000 1.280 352 Y CB 1.156 39.609 38.460 -0.011 0.000 1.234 352 Y HN 0.400 nan 8.280 nan 0.000 0.512 353 V N 3.732 123.716 119.914 0.117 0.000 2.498 353 V HA 0.372 4.639 4.120 0.245 0.000 0.279 353 V C 0.793 176.937 176.094 0.084 0.000 1.048 353 V CA -0.540 61.810 62.300 0.084 0.000 0.967 353 V CB 0.782 32.600 31.823 -0.009 0.000 0.988 353 V HN 0.974 nan 8.190 nan 0.000 0.473 354 G N 3.080 111.932 108.800 0.087 0.000 2.616 354 G HA2 0.509 4.616 3.960 0.245 0.000 0.268 354 G HA3 0.509 4.616 3.960 0.245 0.000 0.268 354 G C -0.216 174.674 174.900 -0.016 0.000 1.213 354 G CA 0.031 45.149 45.100 0.029 0.000 0.926 354 G HN 0.862 nan 8.290 nan 0.000 0.523 355 S N -1.095 114.571 115.700 -0.056 0.000 2.588 355 S HA 0.608 5.226 4.470 0.245 0.000 0.269 355 S C -2.221 172.313 174.600 -0.109 0.000 1.157 355 S CA -0.868 57.287 58.200 -0.076 0.000 0.824 355 S CB 2.082 65.239 63.200 -0.071 0.000 1.126 355 S HN 0.238 nan 8.310 nan 0.000 0.464 356 P HA 0.077 nan 4.420 nan 0.000 0.229 356 P C -0.272 176.956 177.300 -0.121 0.000 1.160 356 P CA 0.266 63.280 63.100 -0.144 0.000 0.777 356 P CB -0.147 31.463 31.700 -0.150 0.000 0.814 357 R N 1.181 121.618 120.500 -0.104 0.000 2.561 357 R HA 0.215 4.703 4.340 0.245 0.000 0.347 357 R C 0.364 176.606 176.300 -0.097 0.000 0.916 357 R CA -0.053 55.988 56.100 -0.097 0.000 1.063 357 R CB -0.306 29.935 30.300 -0.098 0.000 0.916 357 R HN 0.082 nan 8.270 nan 0.000 0.410 358 A N 5.286 128.053 122.820 -0.089 0.000 2.457 358 A HA 0.118 4.586 4.320 0.245 0.000 0.298 358 A C -0.231 177.315 177.584 -0.063 0.000 1.288 358 A CA -0.388 51.603 52.037 -0.077 0.000 0.956 358 A CB 0.015 18.971 19.000 -0.073 0.000 1.135 358 A HN 0.888 nan 8.150 nan 0.000 0.535 359 N N 0.443 119.108 118.700 -0.057 0.000 3.743 359 N HA -0.108 4.779 4.740 0.245 0.000 0.271 359 N C -0.768 174.676 175.510 -0.110 0.000 0.993 359 N CA 0.935 53.957 53.050 -0.047 0.000 0.685 359 N CB -1.281 37.186 38.487 -0.034 0.000 1.307 359 N HN 1.395 nan 8.380 nan 0.000 0.592 360 S N 0.732 116.350 115.700 -0.138 0.000 2.565 360 S HA 0.579 5.197 4.470 0.245 0.000 0.274 360 S C -1.718 172.749 174.600 -0.220 0.000 1.144 360 S CA -0.846 57.187 58.200 -0.277 0.000 0.849 360 S CB 1.682 64.772 63.200 -0.183 0.000 1.103 360 S HN 0.335 nan 8.310 nan 0.000 0.455 361 H N 0.858 119.876 119.070 -0.086 0.000 2.569 361 H HA 0.827 5.530 4.556 0.244 0.000 0.357 361 H C 0.577 175.809 175.328 -0.159 0.000 1.153 361 H CA -0.241 55.726 56.048 -0.135 0.000 1.193 361 H CB 1.165 30.797 29.762 -0.218 0.000 1.602 361 H HN 1.707 nan 8.280 nan 0.000 0.523 362 G N -0.169 108.616 108.800 -0.025 0.000 2.742 362 G HA2 0.406 4.514 3.960 0.245 0.000 0.686 362 G HA3 0.406 4.514 3.960 0.245 0.000 0.686 362 G C 0.089 175.016 174.900 0.045 0.000 1.220 362 G CA -0.092 44.986 45.100 -0.036 0.000 0.783 362 G HN 1.395 nan 8.290 nan 0.000 0.646 363 G N -0.914 107.956 108.800 0.116 0.000 2.642 363 G HA2 0.300 4.407 3.960 0.245 0.000 0.231 363 G HA3 0.300 4.407 3.960 0.245 0.000 0.231 363 G C 0.873 175.812 174.900 0.064 0.000 1.338 363 G CA 0.962 46.131 45.100 0.114 0.000 0.883 363 G HN 2.557 nan 8.290 nan 0.000 0.570 364 V N -2.485 117.437 119.914 0.013 0.000 2.814 364 V HA 0.357 4.624 4.120 0.245 0.000 0.307 364 V C 1.325 177.418 176.094 -0.001 0.000 1.089 364 V CA 0.010 62.294 62.300 -0.026 0.000 1.212 364 V CB -0.532 31.203 31.823 -0.148 0.000 0.912 364 V HN 2.499 nan 8.190 nan 0.000 0.497 365 c N 4.071 122.691 118.600 0.033 0.000 0.326 365 c HA -0.059 4.659 4.570 0.245 0.000 0.051 365 c C -1.701 172.426 174.090 0.062 0.000 0.198 365 c CA -0.566 55.785 56.329 0.038 0.000 0.847 365 c CB -1.875 40.641 42.510 0.010 0.000 3.166 365 c HN 1.127 nan 8.230 nan 0.000 1.095 366 P HA 0.394 nan 4.420 nan 0.000 0.268 366 P C -0.638 176.814 177.300 0.252 0.000 1.204 366 P CA 0.510 63.706 63.100 0.161 0.000 0.768 366 P CB 0.603 32.247 31.700 -0.094 0.000 0.842 367 K N 2.094 122.700 120.400 0.342 0.000 2.731 367 K HA 0.542 5.009 4.320 0.245 0.000 0.257 367 K C -0.765 175.871 176.600 0.059 0.000 1.032 367 K CA -0.545 55.876 56.287 0.223 0.000 0.983 367 K CB 0.862 33.476 32.500 0.190 0.000 1.248 367 K HN 0.487 nan 8.250 nan 0.000 0.484 368 A N 3.092 125.879 122.820 -0.054 0.000 2.565 368 A HA 0.091 4.558 4.320 0.245 0.000 0.237 368 A C -1.080 176.279 177.584 -0.375 0.000 1.053 368 A CA 0.582 52.333 52.037 -0.477 0.000 0.755 368 A CB -0.089 18.760 19.000 -0.253 0.000 0.980 368 A HN 0.658 nan 8.150 nan 0.000 0.506 369 Y N 2.389 122.284 120.300 -0.675 0.000 2.331 369 Y HA 0.453 5.153 4.550 0.249 0.000 0.334 369 Y C -0.752 174.939 175.900 -0.348 0.000 0.960 369 Y CA -1.256 56.478 58.100 -0.610 0.000 1.130 369 Y CB 0.994 39.001 38.460 -0.756 0.000 1.164 369 Y HN 0.683 nan 8.280 nan 0.000 0.458 370 Y N 5.110 124.955 120.300 -0.759 0.000 2.377 370 Y HA 0.406 5.103 4.550 0.245 0.000 0.330 370 Y C -0.214 175.328 175.900 -0.596 0.000 1.108 370 Y CA 0.129 57.909 58.100 -0.533 0.000 1.308 370 Y CB 0.877 39.123 38.460 -0.357 0.000 1.216 370 Y HN 0.569 nan 8.280 nan 0.000 0.518 371 S N 8.848 123.834 115.700 -1.190 0.000 2.566 371 S HA 0.567 5.184 4.470 0.245 0.000 0.324 371 S C -2.929 171.105 174.600 -0.944 0.000 1.081 371 S CA -1.843 55.885 58.200 -0.787 0.000 1.105 371 S CB 0.711 63.751 63.200 -0.267 0.000 0.981 371 S HN 0.523 nan 8.310 nan 0.000 0.464 372 P HA 0.263 nan 4.420 nan 0.000 0.270 372 P C -0.656 176.570 177.300 -0.123 0.000 1.223 372 P CA 0.004 62.965 63.100 -0.232 0.000 0.785 372 P CB 0.379 32.061 31.700 -0.030 0.000 0.923 373 V N 0.937 120.835 119.914 -0.027 0.000 3.434 373 V HA -0.063 4.204 4.120 0.245 0.000 0.459 373 V C 1.293 177.476 176.094 0.147 0.000 0.681 373 V CA 1.397 63.715 62.300 0.030 0.000 1.967 373 V CB -2.042 29.777 31.823 -0.007 0.000 2.417 373 V HN 1.120 nan 8.190 nan 0.000 0.495 374 G N 2.883 111.775 108.800 0.153 0.000 2.253 374 G HA2 -0.293 3.814 3.960 0.245 0.000 0.251 374 G HA3 -0.293 3.814 3.960 0.245 0.000 0.251 374 G C 0.261 175.168 174.900 0.012 0.000 0.998 374 G CA 0.481 45.682 45.100 0.168 0.000 0.621 374 G HN 1.717 nan 8.290 nan 0.000 0.524 375 K N -0.187 120.187 120.400 -0.043 0.000 3.451 375 K HA -0.248 4.219 4.320 0.245 0.000 0.273 375 K C 0.473 177.060 176.600 -0.021 0.000 0.944 375 K CA 1.805 58.088 56.287 -0.007 0.000 0.734 375 K CB -1.402 31.155 32.500 0.095 0.000 1.437 375 K HN 1.083 nan 8.250 nan 0.000 0.454 376 K N -0.824 119.439 120.400 -0.228 0.000 2.495 376 K HA 0.410 4.877 4.320 0.245 0.000 0.268 376 K C -0.881 175.576 176.600 -0.239 0.000 1.008 376 K CA -1.184 55.001 56.287 -0.170 0.000 0.882 376 K CB 1.150 33.498 32.500 -0.254 0.000 1.443 376 K HN -0.150 nan 8.250 nan 0.000 0.447 377 N N 1.361 119.979 118.700 -0.136 0.000 2.514 377 N HA 0.361 5.248 4.740 0.245 0.000 0.277 377 N C -0.316 174.996 175.510 -0.330 0.000 1.126 377 N CA -0.347 52.573 53.050 -0.217 0.000 0.978 377 N CB 0.690 39.101 38.487 -0.126 0.000 1.106 377 N HN 0.611 nan 8.380 nan 0.000 0.461 378 I N -1.309 118.986 120.570 -0.459 0.000 3.002 378 I HA 0.576 4.894 4.170 0.245 0.000 0.310 378 I C -1.351 174.367 176.117 -0.665 0.000 1.087 378 I CA -0.954 60.119 61.300 -0.379 0.000 1.017 378 I CB 1.774 39.665 38.000 -0.182 0.000 1.226 378 I HN 0.206 nan 8.210 nan 0.000 0.443 379 Y N 3.219 123.436 120.300 -0.138 0.000 2.376 379 Y HA 0.528 5.224 4.550 0.244 0.000 0.340 379 Y C 0.137 175.927 175.900 -0.183 0.000 0.965 379 Y CA -0.740 57.277 58.100 -0.138 0.000 1.078 379 Y CB 2.150 40.543 38.460 -0.113 0.000 1.193 379 Y HN 0.401 nan 8.280 nan 0.000 0.452 380 L N 3.293 124.417 121.223 -0.165 0.000 2.912 380 L HA 0.207 4.694 4.340 0.245 0.000 0.240 380 L C 0.156 176.990 176.870 -0.060 0.000 1.262 380 L CA 0.037 54.661 54.840 -0.360 0.000 1.058 380 L CB -0.520 41.025 42.059 -0.857 0.000 1.383 380 L HN 0.697 nan 8.230 nan 0.000 0.512 381 N N -0.291 118.451 118.700 0.070 0.000 3.091 381 N HA 0.078 4.966 4.740 0.245 0.000 0.301 381 N C 0.051 175.661 175.510 0.168 0.000 1.325 381 N CA -0.316 52.805 53.050 0.118 0.000 1.143 381 N CB 0.365 38.907 38.487 0.091 0.000 1.450 381 N HN 0.209 nan 8.380 nan 0.000 0.542 382 S N -1.161 114.698 115.700 0.265 0.000 2.661 382 S HA 0.936 5.553 4.470 0.245 0.000 0.285 382 S C -0.240 174.506 174.600 0.244 0.000 1.138 382 S CA -0.678 57.692 58.200 0.283 0.000 0.855 382 S CB 2.194 65.568 63.200 0.289 0.000 1.136 382 S HN 0.384 nan 8.310 nan 0.000 0.484 383 G N -0.336 108.529 108.800 0.108 0.000 2.559 383 G HA2 0.630 4.737 3.960 0.245 0.000 0.291 383 G HA3 0.630 4.737 3.960 0.245 0.000 0.291 383 G C -1.923 172.578 174.900 -0.665 0.000 1.424 383 G CA -0.339 44.699 45.100 -0.104 0.000 0.786 383 G HN 1.635 nan 8.290 nan 0.000 0.485 384 L N -2.787 118.055 121.223 -0.635 0.000 2.518 384 L HA 0.973 5.460 4.340 0.245 0.000 0.257 384 L C -0.636 176.040 176.870 -0.323 0.000 0.980 384 L CA -0.773 53.602 54.840 -0.774 0.000 0.837 384 L CB 1.833 43.581 42.059 -0.519 0.000 1.410 384 L HN 0.512 nan 8.230 nan 0.000 0.410 385 T N 0.896 115.303 114.554 -0.245 0.000 2.881 385 T HA 0.651 5.149 4.350 0.245 0.000 0.290 385 T C -0.988 173.780 174.700 0.114 0.000 1.000 385 T CA -0.495 61.629 62.100 0.039 0.000 0.978 385 T CB 1.599 70.516 68.868 0.081 0.000 0.997 385 T HN 0.852 nan 8.240 nan 0.000 0.443 386 S N 1.217 117.039 115.700 0.204 0.000 2.472 386 S HA 0.508 5.125 4.470 0.245 0.000 0.303 386 S C 1.018 175.715 174.600 0.162 0.000 1.099 386 S CA -0.559 57.724 58.200 0.139 0.000 1.077 386 S CB 0.918 64.055 63.200 -0.104 0.000 1.031 386 S HN 0.822 nan 8.310 nan 0.000 0.487 387 T N 1.051 115.747 114.554 0.237 0.000 3.186 387 T HA 0.337 4.834 4.350 0.245 0.000 0.257 387 T C 0.198 174.905 174.700 0.011 0.000 1.029 387 T CA -0.266 61.977 62.100 0.237 0.000 0.916 387 T CB -0.299 68.811 68.868 0.403 0.000 1.041 387 T HN 0.493 nan 8.240 nan 0.000 0.562 388 K N 1.314 121.510 120.400 -0.339 0.000 2.244 388 K HA 0.551 5.018 4.320 0.245 0.000 0.260 388 K C -1.546 174.845 176.600 -0.347 0.000 0.951 388 K CA -0.729 55.182 56.287 -0.626 0.000 0.826 388 K CB 0.898 32.628 32.500 -1.283 0.000 1.108 388 K HN 0.096 nan 8.250 nan 0.000 0.433 389 N N 2.757 121.328 118.700 -0.216 0.000 2.406 389 N HA 0.215 5.102 4.740 0.245 0.000 0.283 389 N C -1.717 173.756 175.510 -0.061 0.000 1.074 389 N CA -0.220 52.713 53.050 -0.195 0.000 0.916 389 N CB 0.511 38.940 38.487 -0.097 0.000 1.639 389 N HN 0.617 nan 8.380 nan 0.000 0.485 390 Y N 1.502 121.758 120.300 -0.074 0.000 3.477 390 Y HA -0.167 4.528 4.550 0.242 0.000 0.216 390 Y C 1.358 177.221 175.900 -0.062 0.000 1.296 390 Y CA 1.452 59.521 58.100 -0.051 0.000 1.535 390 Y CB -1.607 36.836 38.460 -0.028 0.000 1.482 390 Y HN 0.947 nan 8.280 nan 0.000 0.597 391 G N -0.314 108.476 108.800 -0.017 0.000 2.160 391 G HA2 -0.305 3.802 3.960 0.245 0.000 0.251 391 G HA3 -0.305 3.802 3.960 0.245 0.000 0.251 391 G C 0.191 175.080 174.900 -0.018 0.000 1.008 391 G CA 0.692 45.771 45.100 -0.034 0.000 0.724 391 G HN 0.854 nan 8.290 nan 0.000 0.514 392 K N -1.664 118.724 120.400 -0.019 0.000 2.522 392 K HA 0.683 5.150 4.320 0.245 0.000 0.275 392 K C -0.618 175.995 176.600 0.022 0.000 1.006 392 K CA -0.847 55.453 56.287 0.022 0.000 0.890 392 K CB 0.748 33.274 32.500 0.043 0.000 1.475 392 K HN -0.010 nan 8.250 nan 0.000 0.441 393 T N 2.257 116.875 114.554 0.108 0.000 2.884 393 T HA 0.236 4.733 4.350 0.245 0.000 0.298 393 T C 0.744 175.507 174.700 0.105 0.000 0.998 393 T CA -0.680 61.520 62.100 0.167 0.000 1.124 393 T CB -0.035 68.939 68.868 0.177 0.000 0.931 393 T HN 0.523 nan 8.240 nan 0.000 0.531 394 I N 1.139 121.775 120.570 0.109 0.000 3.079 394 I HA 0.422 4.739 4.170 0.245 0.000 0.295 394 I C 0.089 176.276 176.117 0.117 0.000 1.094 394 I CA -0.975 60.388 61.300 0.105 0.000 1.295 394 I CB 0.326 38.392 38.000 0.111 0.000 1.443 394 I HN 0.435 nan 8.210 nan 0.000 0.607 395 L N 2.305 123.587 121.223 0.099 0.000 2.464 395 L HA 0.141 4.628 4.340 0.245 0.000 0.264 395 L C 1.690 178.639 176.870 0.131 0.000 1.199 395 L CA -0.266 54.631 54.840 0.096 0.000 0.818 395 L CB 0.464 42.560 42.059 0.062 0.000 1.102 395 L HN 0.749 nan 8.230 nan 0.000 0.473 396 T N -0.106 114.529 114.554 0.134 0.000 2.720 396 T HA -0.175 4.322 4.350 0.245 0.000 0.268 396 T C 1.703 176.461 174.700 0.095 0.000 1.037 396 T CA 1.893 64.083 62.100 0.150 0.000 1.144 396 T CB -0.171 68.752 68.868 0.093 0.000 0.864 396 T HN 0.678 nan 8.240 nan 0.000 0.444 397 K N 1.529 121.966 120.400 0.061 0.000 2.147 397 K HA -0.080 4.387 4.320 0.245 0.000 0.205 397 K C 1.930 178.563 176.600 0.055 0.000 1.049 397 K CA 1.466 57.777 56.287 0.039 0.000 0.936 397 K CB -0.169 32.339 32.500 0.012 0.000 0.722 397 K HN 0.348 nan 8.250 nan 0.000 0.446 398 E N 1.004 121.247 120.200 0.072 0.000 2.047 398 E HA -0.127 4.370 4.350 0.245 0.000 0.191 398 E C 2.202 178.875 176.600 0.121 0.000 0.987 398 E CA 1.076 57.526 56.400 0.083 0.000 0.799 398 E CB -0.153 29.598 29.700 0.085 0.000 0.752 398 E HN 0.506 nan 8.360 nan 0.000 0.449 399 A N 1.698 124.618 122.820 0.167 0.000 1.902 399 A HA -0.236 4.231 4.320 0.245 0.000 0.217 399 A C 1.661 179.367 177.584 0.204 0.000 1.181 399 A CA 1.865 54.043 52.037 0.235 0.000 0.623 399 A CB -0.455 18.759 19.000 0.356 0.000 0.818 399 A HN 0.105 nan 8.150 nan 0.000 0.443 400 D N 0.191 120.675 120.400 0.141 0.000 2.123 400 D HA -0.136 4.651 4.640 0.245 0.000 0.196 400 D C 1.881 178.248 176.300 0.112 0.000 0.992 400 D CA 1.253 55.319 54.000 0.110 0.000 0.833 400 D CB -0.405 40.430 40.800 0.059 0.000 0.954 400 D HN 0.485 nan 8.370 nan 0.000 0.455 401 L N 0.155 121.433 121.223 0.092 0.000 2.141 401 L HA -0.119 4.368 4.340 0.245 0.000 0.209 401 L C 2.494 179.435 176.870 0.119 0.000 1.094 401 L CA 0.414 55.303 54.840 0.081 0.000 0.763 401 L CB -0.431 41.659 42.059 0.052 0.000 0.908 401 L HN -0.064 nan 8.230 nan 0.000 0.437 402 V N -0.451 119.540 119.914 0.127 0.000 2.233 402 V HA -0.315 3.952 4.120 0.245 0.000 0.247 402 V C 2.577 178.783 176.094 0.187 0.000 1.050 402 V CA 2.537 64.920 62.300 0.138 0.000 1.010 402 V CB -1.030 30.881 31.823 0.148 0.000 0.637 402 V HN 0.460 nan 8.190 nan 0.000 0.444 403 T N -0.312 114.348 114.554 0.176 0.000 2.684 403 T HA -0.214 4.283 4.350 0.245 0.000 0.267 403 T C 1.956 176.736 174.700 0.134 0.000 1.036 403 T CA 2.140 64.300 62.100 0.099 0.000 1.148 403 T CB -0.497 68.443 68.868 0.121 0.000 0.863 403 T HN 0.583 nan 8.240 nan 0.000 0.436 404 T N 0.566 115.237 114.554 0.195 0.000 2.684 404 T HA -0.182 4.316 4.350 0.245 0.000 0.267 404 T C 1.742 176.630 174.700 0.312 0.000 1.036 404 T CA 1.859 64.137 62.100 0.298 0.000 1.148 404 T CB -0.476 68.489 68.868 0.162 0.000 0.863 404 T HN 0.635 nan 8.240 nan 0.000 0.436 405 H N 1.016 120.159 119.070 0.121 0.000 2.321 405 H HA -0.062 4.640 4.556 0.244 0.000 0.300 405 H C 2.309 177.699 175.328 0.102 0.000 1.087 405 H CA 1.556 57.659 56.048 0.092 0.000 1.319 405 H CB 0.145 29.952 29.762 0.075 0.000 1.379 405 H HN 0.162 nan 8.280 nan 0.000 0.501 406 E N 0.285 120.702 120.200 0.362 0.000 2.072 406 E HA -0.114 4.383 4.350 0.245 0.000 0.191 406 E C 2.304 179.085 176.600 0.300 0.000 0.985 406 E CA 0.411 57.033 56.400 0.370 0.000 0.801 406 E CB -0.297 29.633 29.700 0.383 0.000 0.750 406 E HN 0.386 nan 8.360 nan 0.000 0.452 407 L N 0.711 122.072 121.223 0.230 0.000 2.141 407 L HA -0.029 4.459 4.340 0.245 0.000 0.209 407 L C 2.321 179.391 176.870 0.333 0.000 1.094 407 L CA 1.739 56.714 54.840 0.226 0.000 0.763 407 L CB -1.473 40.597 42.059 0.018 0.000 0.908 407 L HN 0.171 nan 8.230 nan 0.000 0.437 408 G N -1.630 107.378 108.800 0.346 0.000 2.440 408 G HA2 -0.298 3.810 3.960 0.245 0.000 0.218 408 G HA3 -0.298 3.810 3.960 0.245 0.000 0.218 408 G C 1.539 176.544 174.900 0.175 0.000 1.154 408 G CA 0.699 45.990 45.100 0.318 0.000 0.767 408 G HN 0.406 nan 8.290 nan 0.000 0.552 409 H N 0.672 119.841 119.070 0.164 0.000 2.321 409 H HA -0.045 4.688 4.556 0.294 0.000 0.300 409 H C 2.623 178.047 175.328 0.160 0.000 1.087 409 H CA 1.417 57.528 56.048 0.105 0.000 1.319 409 H CB -0.568 29.240 29.762 0.077 0.000 1.379 409 H HN 0.449 nan 8.280 nan 0.000 0.501 410 N N -0.172 118.753 118.700 0.375 0.000 2.149 410 N HA -0.150 4.737 4.740 0.245 0.000 0.188 410 N C 1.135 176.820 175.510 0.291 0.000 1.019 410 N CA 0.678 53.919 53.050 0.317 0.000 0.857 410 N CB -0.146 38.545 38.487 0.340 0.000 0.997 410 N HN 0.101 nan 8.380 nan 0.000 0.426 411 F N -0.514 119.491 119.950 0.092 0.000 2.802 411 F HA 0.166 4.842 4.527 0.249 0.000 0.300 411 F C 1.850 177.608 175.800 -0.070 0.000 1.168 411 F CA 0.593 58.599 58.000 0.012 0.000 1.433 411 F CB 0.292 39.286 39.000 -0.010 0.000 1.115 411 F HN 0.111 nan 8.300 nan 0.000 0.582 412 G N -0.936 107.943 108.800 0.132 0.000 2.367 412 G HA2 0.007 4.114 3.960 0.245 0.000 0.181 412 G HA3 0.007 4.114 3.960 0.245 0.000 0.181 412 G C 0.279 175.216 174.900 0.061 0.000 1.000 412 G CA -0.346 44.779 45.100 0.041 0.000 0.693 412 G HN 0.496 nan 8.290 nan 0.000 0.480 413 A N 0.565 123.442 122.820 0.096 0.000 2.354 413 A HA 0.712 5.180 4.320 0.245 0.000 0.269 413 A C 0.503 178.188 177.584 0.167 0.000 1.109 413 A CA 0.011 52.100 52.037 0.088 0.000 0.800 413 A CB 0.636 19.676 19.000 0.066 0.000 1.045 413 A HN 0.241 nan 8.150 nan 0.000 0.489 414 E N 0.210 120.472 120.200 0.104 0.000 2.700 414 E HA 0.276 4.774 4.350 0.245 0.000 0.253 414 E C -0.589 176.063 176.600 0.087 0.000 1.175 414 E CA -0.411 56.034 56.400 0.075 0.000 1.010 414 E CB 0.274 29.988 29.700 0.022 0.000 1.284 414 E HN 0.796 nan 8.360 nan 0.000 0.557 415 H N 0.090 119.260 119.070 0.168 0.000 2.551 415 H HA 0.130 4.788 4.556 0.170 0.000 0.358 415 H C -0.432 174.942 175.328 0.077 0.000 1.151 415 H CA -0.582 55.533 56.048 0.112 0.000 1.374 415 H CB 0.685 30.494 29.762 0.078 0.000 1.473 415 H HN 0.110 nan 8.280 nan 0.000 0.574 416 D N 3.929 124.473 120.400 0.240 0.000 2.390 416 D HA 0.067 4.854 4.640 0.245 0.000 0.249 416 D C -2.012 174.377 176.300 0.149 0.000 1.144 416 D CA -1.109 53.021 54.000 0.217 0.000 0.880 416 D CB 1.073 42.079 40.800 0.343 0.000 1.182 416 D HN 0.380 nan 8.370 nan 0.000 0.451 417 P HA 0.269 nan 4.420 nan 0.000 0.281 417 P C -0.623 176.785 177.300 0.180 0.000 1.264 417 P CA -0.615 62.556 63.100 0.119 0.000 0.824 417 P CB 1.256 33.013 31.700 0.094 0.000 1.092 418 D N -1.004 119.496 120.400 0.167 0.000 2.294 418 D HA 0.584 5.371 4.640 0.245 0.000 0.250 418 D C 0.965 177.332 176.300 0.111 0.000 1.058 418 D CA 0.514 54.621 54.000 0.177 0.000 0.950 418 D CB 0.895 41.791 40.800 0.161 0.000 1.158 418 D HN 0.738 nan 8.370 nan 0.000 0.453 419 G N -0.635 108.220 108.800 0.092 0.000 2.306 419 G HA2 -0.174 3.933 3.960 0.245 0.000 0.262 419 G HA3 -0.174 3.933 3.960 0.245 0.000 0.262 419 G C 0.590 175.524 174.900 0.057 0.000 1.263 419 G CA -0.414 44.725 45.100 0.065 0.000 1.088 419 G HN 0.422 nan 8.290 nan 0.000 0.489 420 L N 0.973 122.223 121.223 0.045 0.000 2.187 420 L HA 0.094 4.582 4.340 0.245 0.000 0.213 420 L C 2.356 179.251 176.870 0.042 0.000 1.100 420 L CA 1.616 56.478 54.840 0.038 0.000 0.765 420 L CB -0.606 41.471 42.059 0.030 0.000 0.904 420 L HN 0.856 nan 8.230 nan 0.000 0.437 421 A N 0.611 123.461 122.820 0.049 0.000 2.805 421 A HA 0.140 4.608 4.320 0.245 0.000 0.301 421 A C 0.550 178.175 177.584 0.068 0.000 1.557 421 A CA -0.384 51.683 52.037 0.050 0.000 1.254 421 A CB -0.591 18.439 19.000 0.051 0.000 1.114 421 A HN 0.339 nan 8.150 nan 0.000 0.553 422 E N 1.427 121.668 120.200 0.068 0.000 3.747 422 E HA -0.130 4.367 4.350 0.245 0.000 0.229 422 E C 0.396 177.083 176.600 0.145 0.000 1.361 422 E CA -0.052 56.404 56.400 0.092 0.000 1.220 422 E CB -0.798 28.949 29.700 0.078 0.000 1.147 422 E HN 0.696 nan 8.360 nan 0.000 0.421 423 c N 0.445 119.137 118.600 0.153 0.000 2.697 423 c HA 0.341 5.058 4.570 0.245 0.000 0.267 423 c C 1.164 175.444 174.090 0.316 0.000 1.278 423 c CA 0.052 56.501 56.329 0.200 0.000 1.708 423 c CB -0.872 41.720 42.510 0.136 0.000 1.860 423 c HN 0.545 nan 8.230 nan 0.000 0.589 424 A N 1.048 124.004 122.820 0.226 0.000 3.307 424 A HA 0.530 4.997 4.320 0.245 0.000 0.289 424 A C -2.835 174.748 177.584 -0.001 0.000 1.138 424 A CA -0.572 51.545 52.037 0.133 0.000 0.860 424 A CB -0.053 19.078 19.000 0.218 0.000 1.318 424 A HN 0.226 nan 8.150 nan 0.000 0.551 425 P HA 0.155 nan 4.420 nan 0.000 0.270 425 P C -0.036 177.173 177.300 -0.151 0.000 1.223 425 P CA -0.114 62.942 63.100 -0.074 0.000 0.785 425 P CB 0.585 32.234 31.700 -0.085 0.000 0.923 426 N N 0.757 119.382 118.700 -0.124 0.000 2.381 426 N HA 0.023 4.911 4.740 0.245 0.000 0.254 426 N C 0.240 175.629 175.510 -0.202 0.000 1.264 426 N CA -0.233 52.728 53.050 -0.148 0.000 0.942 426 N CB 0.090 38.518 38.487 -0.099 0.000 1.190 426 N HN 0.486 nan 8.380 nan 0.000 0.495 427 E N 1.012 121.069 120.200 -0.239 0.000 1.775 427 E HA 0.005 4.502 4.350 0.245 0.000 0.266 427 E C -0.695 175.793 176.600 -0.187 0.000 1.191 427 E CA 0.417 56.627 56.400 -0.315 0.000 1.048 427 E CB -0.086 29.372 29.700 -0.405 0.000 1.081 427 E HN 0.496 nan 8.360 nan 0.000 0.434 428 E N 1.728 121.844 120.200 -0.140 0.000 1.337 428 E HA -0.052 4.445 4.350 0.245 0.000 0.210 428 E C 0.421 176.976 176.600 -0.075 0.000 1.024 428 E CA 0.060 56.409 56.400 -0.086 0.000 1.046 428 E CB 0.038 29.698 29.700 -0.067 0.000 4.653 428 E HN 0.334 nan 8.360 nan 0.000 0.704 429 Q N -0.143 119.601 119.800 -0.093 0.000 2.246 429 Q HA 0.355 4.842 4.340 0.245 0.000 0.202 429 Q C 0.667 176.602 176.000 -0.109 0.000 0.883 429 Q CA 0.548 56.305 55.803 -0.077 0.000 0.952 429 Q CB 1.383 30.085 28.738 -0.059 0.000 1.078 429 Q HN 0.341 nan 8.270 nan 0.000 0.493 430 G N -0.372 108.347 108.800 -0.135 0.000 2.192 430 G HA2 -0.109 3.999 3.960 0.245 0.000 0.193 430 G HA3 -0.109 3.999 3.960 0.245 0.000 0.193 430 G C 0.476 175.244 174.900 -0.221 0.000 0.999 430 G CA -0.327 44.683 45.100 -0.150 0.000 0.659 430 G HN 0.763 nan 8.290 nan 0.000 0.503 431 G N -0.423 108.196 108.800 -0.302 0.000 2.782 431 G HA2 0.027 4.134 3.960 0.245 0.000 0.228 431 G HA3 0.027 4.134 3.960 0.245 0.000 0.228 431 G C -0.062 174.609 174.900 -0.381 0.000 1.372 431 G CA 0.266 45.145 45.100 -0.369 0.000 0.862 431 G HN 0.940 nan 8.290 nan 0.000 0.547 432 K N -0.675 119.521 120.400 -0.341 0.000 2.120 432 K HA 0.523 4.990 4.320 0.245 0.000 0.245 432 K C -0.212 176.228 176.600 -0.267 0.000 1.024 432 K CA -0.183 55.913 56.287 -0.319 0.000 0.906 432 K CB 0.466 32.690 32.500 -0.460 0.000 1.051 432 K HN 0.419 nan 8.250 nan 0.000 0.491 433 Y N -0.617 119.688 120.300 0.008 0.000 2.458 433 Y HA 0.052 4.714 4.550 0.187 0.000 0.322 433 Y C 1.344 177.265 175.900 0.036 0.000 1.259 433 Y CA -0.419 57.687 58.100 0.010 0.000 1.302 433 Y CB 0.882 39.358 38.460 0.028 0.000 1.314 433 Y HN 0.283 nan 8.280 nan 0.000 0.509 434 V N 1.551 121.525 119.914 0.101 0.000 2.568 434 V HA -0.240 4.027 4.120 0.245 0.000 0.253 434 V C 1.409 177.623 176.094 0.201 0.000 1.072 434 V CA 1.816 64.130 62.300 0.023 0.000 1.084 434 V CB -0.334 31.310 31.823 -0.297 0.000 0.676 434 V HN 0.704 nan 8.190 nan 0.000 0.469 435 M N -0.892 118.811 119.600 0.171 0.000 2.568 435 M HA 0.148 4.776 4.480 0.245 0.000 0.226 435 M C 0.365 176.872 176.300 0.346 0.000 1.148 435 M CA -0.384 55.008 55.300 0.153 0.000 1.007 435 M CB -1.329 31.314 32.600 0.071 0.000 1.651 435 M HN 0.397 nan 8.290 nan 0.000 0.488 436 Y N 3.784 124.220 120.300 0.228 0.000 2.597 436 Y HA 0.062 4.715 4.550 0.172 0.000 0.336 436 Y C -1.246 174.710 175.900 0.095 0.000 1.216 436 Y CA -0.932 57.258 58.100 0.150 0.000 1.463 436 Y CB 0.638 39.156 38.460 0.097 0.000 1.303 436 Y HN 0.075 nan 8.280 nan 0.000 0.576 437 P HA -0.035 nan 4.420 nan 0.000 0.222 437 P C -0.303 176.818 177.300 -0.298 0.000 1.153 437 P CA 1.248 63.967 63.100 -0.635 0.000 0.798 437 P CB 0.426 31.641 31.700 -0.808 0.000 0.796 438 I N 0.664 121.161 120.570 -0.122 0.000 2.315 438 I HA 0.277 4.594 4.170 0.245 0.000 0.291 438 I C 0.614 176.821 176.117 0.149 0.000 1.006 438 I CA -1.151 60.190 61.300 0.068 0.000 1.265 438 I CB 1.188 39.283 38.000 0.158 0.000 1.387 438 I HN -0.147 nan 8.210 nan 0.000 0.475 439 A N 6.942 129.792 122.820 0.051 0.000 2.573 439 A HA 0.261 4.728 4.320 0.245 0.000 0.250 439 A C 0.427 178.058 177.584 0.078 0.000 1.049 439 A CA -0.277 51.780 52.037 0.032 0.000 0.767 439 A CB -0.343 18.667 19.000 0.017 0.000 0.965 439 A HN 0.665 nan 8.150 nan 0.000 0.514 440 V N 1.936 121.900 119.914 0.084 0.000 3.051 440 V HA 0.363 4.631 4.120 0.245 0.000 0.306 440 V C 1.302 177.419 176.094 0.039 0.000 1.083 440 V CA 0.310 62.650 62.300 0.067 0.000 1.104 440 V CB 0.823 32.681 31.823 0.059 0.000 1.027 440 V HN 1.300 nan 8.190 nan 0.000 0.483 441 S N 0.670 116.384 115.700 0.023 0.000 2.436 441 S HA 0.214 4.832 4.470 0.245 0.000 0.228 441 S C 1.688 176.257 174.600 -0.052 0.000 1.014 441 S CA 0.863 59.051 58.200 -0.020 0.000 0.950 441 S CB -0.289 62.875 63.200 -0.060 0.000 0.784 441 S HN 2.675 nan 8.310 nan 0.000 0.504 442 G N 1.143 109.900 108.800 -0.073 0.000 2.157 442 G HA2 -0.218 3.889 3.960 0.245 0.000 0.248 442 G HA3 -0.218 3.889 3.960 0.245 0.000 0.248 442 G C 0.304 175.104 174.900 -0.168 0.000 0.979 442 G CA 0.376 45.425 45.100 -0.085 0.000 0.650 442 G HN 0.519 nan 8.290 nan 0.000 0.529 443 D N 0.184 120.385 120.400 -0.333 0.000 2.289 443 D HA 0.096 4.883 4.640 0.245 0.000 0.207 443 D C 0.986 176.977 176.300 -0.515 0.000 0.966 443 D CA 0.760 54.487 54.000 -0.455 0.000 0.868 443 D CB 0.026 40.460 40.800 -0.609 0.000 0.943 443 D HN 0.668 nan 8.370 nan 0.000 0.514 444 H N 0.116 119.144 119.070 -0.070 0.000 2.502 444 H HA 0.248 4.947 4.556 0.238 0.000 0.338 444 H C 0.883 176.149 175.328 -0.102 0.000 1.155 444 H CA -0.270 55.724 56.048 -0.090 0.000 1.237 444 H CB 1.461 31.151 29.762 -0.119 0.000 1.534 444 H HN -0.152 nan 8.280 nan 0.000 0.523 445 E N 1.023 121.233 120.200 0.017 0.000 2.160 445 E HA -0.169 4.328 4.350 0.245 0.000 0.195 445 E C 1.044 177.599 176.600 -0.075 0.000 0.991 445 E CA 1.124 57.504 56.400 -0.034 0.000 0.810 445 E CB 0.095 29.776 29.700 -0.032 0.000 0.742 445 E HN 0.456 nan 8.360 nan 0.000 0.466 446 N N 0.320 118.921 118.700 -0.164 0.000 2.446 446 N HA -0.008 4.879 4.740 0.245 0.000 0.179 446 N C 0.846 176.238 175.510 -0.197 0.000 1.054 446 N CA 0.418 53.273 53.050 -0.326 0.000 0.905 446 N CB -0.169 37.779 38.487 -0.898 0.000 0.973 446 N HN 0.316 nan 8.380 nan 0.000 0.448 447 N N 0.919 119.548 118.700 -0.117 0.000 2.205 447 N HA -0.107 4.781 4.740 0.245 0.000 0.186 447 N C 0.817 176.291 175.510 -0.059 0.000 1.015 447 N CA 0.864 53.877 53.050 -0.063 0.000 0.862 447 N CB 0.047 38.516 38.487 -0.029 0.000 0.986 447 N HN 0.298 nan 8.380 nan 0.000 0.429 448 K N 0.034 120.394 120.400 -0.068 0.000 2.404 448 K HA 0.172 4.639 4.320 0.245 0.000 0.194 448 K C 0.197 176.698 176.600 -0.165 0.000 1.023 448 K CA 0.226 56.456 56.287 -0.096 0.000 1.094 448 K CB 0.328 32.791 32.500 -0.061 0.000 0.841 448 K HN 0.201 nan 8.250 nan 0.000 0.523 449 M N -0.044 119.499 119.600 -0.096 0.000 2.706 449 M HA 0.359 4.986 4.480 0.245 0.000 0.304 449 M C -0.429 175.803 176.300 -0.113 0.000 1.217 449 M CA -0.930 54.331 55.300 -0.066 0.000 0.922 449 M CB 0.844 33.524 32.600 0.133 0.000 1.637 449 M HN -0.258 nan 8.290 nan 0.000 0.492 450 F N 0.354 120.283 119.950 -0.036 0.000 2.399 450 F HA 0.406 5.057 4.527 0.207 0.000 0.334 450 F C 0.919 176.473 175.800 -0.410 0.000 1.097 450 F CA -0.452 57.486 58.000 -0.104 0.000 1.076 450 F CB 1.435 40.378 39.000 -0.094 0.000 1.162 450 F HN 0.633 nan 8.300 nan 0.000 0.495 451 S N 1.677 117.180 115.700 -0.328 0.000 2.626 451 S HA 0.096 4.713 4.470 0.245 0.000 0.257 451 S C 0.863 175.278 174.600 -0.309 0.000 1.288 451 S CA -0.686 57.032 58.200 -0.804 0.000 0.980 451 S CB 0.693 63.675 63.200 -0.363 0.000 0.975 451 S HN 0.638 nan 8.310 nan 0.000 0.577 452 Q N -0.401 119.248 119.800 -0.252 0.000 2.172 452 Q HA -0.034 4.453 4.340 0.245 0.000 0.200 452 Q C 2.460 178.446 176.000 -0.024 0.000 0.964 452 Q CA 1.042 56.788 55.803 -0.096 0.000 0.855 452 Q CB -1.125 27.571 28.738 -0.070 0.000 0.918 452 Q HN 0.798 nan 8.270 nan 0.000 0.444 453 c N 0.484 119.077 118.600 -0.010 0.000 2.413 453 c HA -0.108 4.610 4.570 0.245 0.000 0.277 453 c C 2.992 177.119 174.090 0.061 0.000 1.228 453 c CA 1.153 57.503 56.329 0.035 0.000 1.731 453 c CB -0.960 41.586 42.510 0.060 0.000 2.042 453 c HN 0.490 nan 8.230 nan 0.000 0.468 454 S N 0.411 116.166 115.700 0.092 0.000 2.368 454 S HA -0.185 4.432 4.470 0.245 0.000 0.225 454 S C 1.821 176.503 174.600 0.137 0.000 1.030 454 S CA 1.346 59.631 58.200 0.141 0.000 0.999 454 S CB -0.297 63.087 63.200 0.307 0.000 0.844 454 S HN 0.626 nan 8.310 nan 0.000 0.459 455 K N 1.077 121.576 120.400 0.165 0.000 2.063 455 K HA -0.157 4.311 4.320 0.245 0.000 0.208 455 K C 2.483 179.196 176.600 0.189 0.000 1.048 455 K CA 1.431 57.882 56.287 0.272 0.000 0.928 455 K CB -0.208 32.389 32.500 0.162 0.000 0.713 455 K HN 0.429 nan 8.250 nan 0.000 0.442 456 Q N 0.066 119.921 119.800 0.092 0.000 2.050 456 Q HA -0.123 4.365 4.340 0.245 0.000 0.202 456 Q C 2.244 178.282 176.000 0.065 0.000 0.980 456 Q CA 1.724 57.570 55.803 0.071 0.000 0.840 456 Q CB -0.014 28.744 28.738 0.033 0.000 0.898 456 Q HN 0.205 nan 8.270 nan 0.000 0.424 457 S N 0.660 116.383 115.700 0.037 0.000 2.368 457 S HA -0.082 4.536 4.470 0.245 0.000 0.224 457 S C 1.952 176.523 174.600 -0.049 0.000 1.029 457 S CA 0.897 59.098 58.200 0.001 0.000 0.988 457 S CB -0.124 63.084 63.200 0.015 0.000 0.838 457 S HN 0.265 nan 8.310 nan 0.000 0.462 458 I N 0.075 120.598 120.570 -0.079 0.000 2.286 458 I HA -0.146 4.171 4.170 0.245 0.000 0.245 458 I C 2.270 178.213 176.117 -0.290 0.000 1.104 458 I CA 1.118 62.270 61.300 -0.246 0.000 1.397 458 I CB -0.358 37.309 38.000 -0.556 0.000 1.072 458 I HN 0.247 nan 8.210 nan 0.000 0.417 459 Y N 2.329 122.453 120.300 -0.293 0.000 2.151 459 Y HA -0.324 4.370 4.550 0.240 0.000 0.284 459 Y C 2.396 178.080 175.900 -0.361 0.000 1.166 459 Y CA 1.767 59.669 58.100 -0.331 0.000 1.163 459 Y CB -0.240 38.100 38.460 -0.199 0.000 0.974 459 Y HN 0.001 nan 8.280 nan 0.000 0.511 460 K N -1.003 119.246 120.400 -0.252 0.000 2.097 460 K HA -0.125 4.342 4.320 0.245 0.000 0.206 460 K C 2.004 178.407 176.600 -0.329 0.000 1.049 460 K CA 1.817 57.917 56.287 -0.311 0.000 0.933 460 K CB -0.311 32.102 32.500 -0.145 0.000 0.717 460 K HN 0.290 nan 8.250 nan 0.000 0.442 461 T N 1.634 116.022 114.554 -0.276 0.000 2.737 461 T HA -0.048 4.449 4.350 0.245 0.000 0.265 461 T C 1.940 176.418 174.700 -0.371 0.000 1.038 461 T CA 0.986 62.924 62.100 -0.270 0.000 1.144 461 T CB -0.140 68.608 68.868 -0.200 0.000 0.866 461 T HN 0.108 nan 8.240 nan 0.000 0.434 462 I N 0.889 121.196 120.570 -0.439 0.000 2.179 462 I HA -0.154 4.163 4.170 0.245 0.000 0.242 462 I C 2.792 178.620 176.117 -0.480 0.000 1.088 462 I CA 1.324 62.314 61.300 -0.516 0.000 1.357 462 I CB -0.389 37.347 38.000 -0.439 0.000 1.051 462 I HN 0.304 nan 8.210 nan 0.000 0.409 463 E N 0.420 120.267 120.200 -0.588 0.000 2.114 463 E HA -0.303 4.194 4.350 0.245 0.000 0.199 463 E C 2.278 178.671 176.600 -0.346 0.000 1.008 463 E CA 2.042 58.122 56.400 -0.533 0.000 0.810 463 E CB -0.039 29.138 29.700 -0.872 0.000 0.739 463 E HN 0.432 nan 8.360 nan 0.000 0.456 464 S N -0.399 115.102 115.700 -0.330 0.000 2.425 464 S HA -0.023 4.595 4.470 0.245 0.000 0.225 464 S C 1.635 176.085 174.600 -0.251 0.000 1.024 464 S CA 0.581 58.633 58.200 -0.246 0.000 0.951 464 S CB 0.213 63.288 63.200 -0.209 0.000 0.796 464 S HN 0.052 nan 8.310 nan 0.000 0.498 465 K N 0.728 120.923 120.400 -0.341 0.000 2.354 465 K HA 0.405 4.872 4.320 0.245 0.000 0.194 465 K C 2.184 178.460 176.600 -0.541 0.000 1.045 465 K CA 0.742 56.813 56.287 -0.361 0.000 1.026 465 K CB -0.266 32.030 32.500 -0.339 0.000 0.866 465 K HN 0.401 nan 8.250 nan 0.000 0.530 466 A N 1.855 124.211 122.820 -0.772 0.000 1.940 466 A HA -0.241 4.227 4.320 0.245 0.000 0.219 466 A C 2.221 179.642 177.584 -0.271 0.000 1.176 466 A CA 1.707 53.173 52.037 -0.951 0.000 0.631 466 A CB -0.454 18.135 19.000 -0.684 0.000 0.814 466 A HN 0.398 nan 8.150 nan 0.000 0.446 467 Q N -0.775 118.924 119.800 -0.168 0.000 2.170 467 Q HA -0.244 4.243 4.340 0.245 0.000 0.203 467 Q C 1.900 177.871 176.000 -0.049 0.000 0.976 467 Q CA 1.904 57.669 55.803 -0.063 0.000 0.858 467 Q CB -0.108 28.596 28.738 -0.056 0.000 0.907 467 Q HN 0.691 nan 8.270 nan 0.000 0.433 468 E N -0.641 119.508 120.200 -0.086 0.000 2.028 468 E HA -0.129 4.369 4.350 0.245 0.000 0.190 468 E C 1.649 178.251 176.600 0.003 0.000 0.984 468 E CA 1.679 58.051 56.400 -0.047 0.000 0.800 468 E CB 0.148 29.809 29.700 -0.065 0.000 0.758 468 E HN 0.622 nan 8.360 nan 0.000 0.448 469 c N -1.065 117.562 118.600 0.046 0.000 3.785 469 c HA 0.498 5.215 4.570 0.245 0.000 0.312 469 c C 0.062 174.313 174.090 0.267 0.000 1.566 469 c CA -1.027 55.378 56.329 0.127 0.000 1.837 469 c CB -0.973 41.599 42.510 0.103 0.000 2.826 469 c HN -0.026 nan 8.230 nan 0.000 0.667 470 F N 2.934 122.872 119.950 -0.021 0.000 2.406 470 F HA 0.573 5.244 4.527 0.240 0.000 0.327 470 F C 0.794 176.596 175.800 0.004 0.000 1.153 470 F CA 0.040 58.041 58.000 0.001 0.000 1.218 470 F CB 0.472 39.498 39.000 0.043 0.000 1.215 470 F HN 0.339 nan 8.300 nan 0.000 0.570 471 Q N 0.096 119.975 119.800 0.132 0.000 2.633 471 Q HA 0.340 4.828 4.340 0.245 0.000 0.292 471 Q C -0.903 175.117 176.000 0.033 0.000 1.089 471 Q CA -1.122 54.718 55.803 0.061 0.000 0.811 471 Q CB 2.224 30.973 28.738 0.018 0.000 1.472 471 Q HN 0.530 nan 8.270 nan 0.000 0.464 472 E N 1.061 121.269 120.200 0.013 0.000 2.390 472 E HA 0.114 4.611 4.350 0.245 0.000 0.261 472 E C -0.494 176.096 176.600 -0.017 0.000 1.076 472 E CA -0.143 56.254 56.400 -0.005 0.000 0.905 472 E CB 0.710 30.407 29.700 -0.005 0.000 0.984 472 E HN 0.108 nan 8.360 nan 0.000 0.427 473 R N 1.421 121.904 120.500 -0.028 0.000 2.590 473 R HA 0.212 4.699 4.340 0.245 0.000 0.274 473 R C -0.229 176.061 176.300 -0.018 0.000 1.061 473 R CA 0.342 56.426 56.100 -0.027 0.000 1.081 473 R CB 0.886 31.169 30.300 -0.028 0.000 0.984 473 R HN 0.533 nan 8.270 nan 0.000 0.448 474 S N 0.000 115.691 115.700 -0.015 0.000 2.498 474 S HA 0.000 4.617 4.470 0.245 0.000 0.327 474 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 474 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517