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_E DATA FIRST_RESID 219 DATA SEQUENCE DPMKNTcKLL VVADHRFYRY MGRGEESTTT NYLIELIDRV DDIYRNTAWD DATA SEQUENCE NAGFKGYGIQ IEQIRILKSP QEVKPGEKHY NMAKSYPNEE KDAWDVKMLL DATA SEQUENCE EQFSFDIAEE ASKVcLAHLF TYQDFDMGTL GLAYVGSPRA NSHGGVcPKA DATA SEQUENCE YYSPVGKKNI YLNSGLTSTK NYGKTILTKE ADLVTTHELG HNFGAEHDPD DATA SEQUENCE GKAEcAPNED QGGKYVMYPI AVSGDHENNK MFSQcSKQSI YKTIESKAQE DATA SEQUENCE cFQERS 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 219 D HA 0.000 nan 4.640 nan 0.000 0.175 219 D C 0.000 176.332 176.300 0.053 0.000 2.045 219 D CA 0.000 54.092 54.000 0.153 0.000 0.868 219 D CB 0.000 40.909 40.800 0.181 0.000 0.688 220 P HA 0.219 nan 4.420 nan 0.000 0.300 220 P C 0.863 178.130 177.300 -0.055 0.000 0.868 220 P CA 0.008 63.073 63.100 -0.060 0.000 1.471 220 P CB 0.531 32.215 31.700 -0.026 0.000 0.885 221 M N 0.285 119.877 119.600 -0.012 0.000 2.700 221 M HA 0.056 4.536 4.480 -0.000 0.000 0.249 221 M C 0.341 176.661 176.300 0.033 0.000 1.082 221 M CA 0.889 56.189 55.300 -0.000 0.000 1.077 221 M CB -1.241 31.363 32.600 0.008 0.000 1.477 221 M HN 0.048 nan 8.290 nan 0.000 0.529 222 K N 1.359 121.799 120.400 0.066 0.000 2.655 222 K HA 0.129 4.449 4.320 -0.000 0.000 0.213 222 K C 0.442 177.203 176.600 0.268 0.000 1.126 222 K CA -0.157 56.221 56.287 0.151 0.000 1.076 222 K CB 0.060 32.636 32.500 0.127 0.000 1.644 222 K HN 0.131 nan 8.250 nan 0.000 0.523 223 N N -1.052 117.751 118.700 0.172 0.000 2.159 223 N HA 0.008 4.748 4.740 -0.000 0.000 0.217 223 N C -0.603 175.023 175.510 0.193 0.000 1.223 223 N CA -0.315 52.819 53.050 0.140 0.000 0.896 223 N CB 0.828 39.082 38.487 -0.389 0.000 1.064 223 N HN -0.123 nan 8.380 nan 0.000 0.518 224 T N 0.630 115.230 114.554 0.077 0.000 2.812 224 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 224 T C -0.891 173.578 174.700 -0.385 0.000 0.990 224 T CA -0.609 61.420 62.100 -0.117 0.000 0.960 224 T CB 1.614 70.449 68.868 -0.055 0.000 0.948 224 T HN 0.268 nan 8.240 nan 0.000 0.438 225 c N 6.189 124.408 118.600 -0.636 0.000 2.322 225 c HA 0.349 4.918 4.570 -0.000 0.000 0.343 225 c C 0.377 174.321 174.090 -0.244 0.000 1.190 225 c CA -0.938 55.001 56.329 -0.649 0.000 1.704 225 c CB -1.424 40.598 42.510 -0.815 0.000 2.293 225 c HN 0.631 nan 8.230 nan 0.000 0.523 226 K N 6.215 126.525 120.400 -0.150 0.000 2.322 226 K HA 0.412 4.732 4.320 -0.000 0.000 0.283 226 K C -0.393 176.184 176.600 -0.038 0.000 1.042 226 K CA 0.152 56.398 56.287 -0.067 0.000 0.958 226 K CB 0.911 33.388 32.500 -0.038 0.000 0.984 226 K HN 0.714 nan 8.250 nan 0.000 0.473 227 L N 2.944 124.164 121.223 -0.005 0.000 2.334 227 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 227 L C -0.347 176.559 176.870 0.060 0.000 1.013 227 L CA -1.397 53.465 54.840 0.037 0.000 0.816 227 L CB 1.331 43.429 42.059 0.065 0.000 1.278 227 L HN 0.317 nan 8.230 nan 0.000 0.431 228 L N 3.427 124.702 121.223 0.086 0.000 2.257 228 L HA 0.510 4.849 4.340 -0.000 0.000 0.290 228 L C -0.708 176.268 176.870 0.177 0.000 1.044 228 L CA -0.055 54.848 54.840 0.105 0.000 0.810 228 L CB 1.410 43.519 42.059 0.084 0.000 1.193 228 L HN 0.268 nan 8.230 nan 0.000 0.425 229 V N 6.142 126.166 119.914 0.185 0.000 2.417 229 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 229 V C -0.443 175.792 176.094 0.235 0.000 1.024 229 V CA -0.541 61.917 62.300 0.263 0.000 0.861 229 V CB 1.962 33.916 31.823 0.218 0.000 0.985 229 V HN 0.554 nan 8.190 nan 0.000 0.436 230 V N 4.132 124.203 119.914 0.262 0.000 2.540 230 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 230 V C 0.164 176.365 176.094 0.179 0.000 1.035 230 V CA -0.645 61.791 62.300 0.228 0.000 0.873 230 V CB 1.874 33.886 31.823 0.316 0.000 0.992 230 V HN 0.945 nan 8.190 nan 0.000 0.428 231 A N 3.527 126.434 122.820 0.145 0.000 2.271 231 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 231 A C -0.083 177.628 177.584 0.212 0.000 1.245 231 A CA -0.641 51.457 52.037 0.102 0.000 0.857 231 A CB 0.503 19.596 19.000 0.155 0.000 1.175 231 A HN 0.927 nan 8.150 nan 0.000 0.512 232 D N 1.435 121.973 120.400 0.230 0.000 2.380 232 D HA -0.052 4.588 4.640 -0.000 0.000 0.254 232 D C 1.295 177.730 176.300 0.226 0.000 1.288 232 D CA 0.306 54.440 54.000 0.224 0.000 1.008 232 D CB 0.009 40.921 40.800 0.187 0.000 1.099 232 D HN 0.701 nan 8.370 nan 0.000 0.537 233 H N -0.519 118.670 119.070 0.198 0.000 2.457 233 H HA 0.035 4.590 4.556 -0.000 0.000 0.294 233 H C 1.498 176.994 175.328 0.280 0.000 1.064 233 H CA 0.850 57.029 56.048 0.219 0.000 1.330 233 H CB -0.068 29.780 29.762 0.143 0.000 1.395 233 H HN 0.341 nan 8.280 nan 0.000 0.541 234 R N -0.235 120.073 120.500 -0.319 0.000 2.066 234 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 234 R C 2.305 178.747 176.300 0.235 0.000 1.131 234 R CA 1.386 57.505 56.100 0.031 0.000 0.955 234 R CB -0.514 29.826 30.300 0.067 0.000 0.851 234 R HN 0.221 nan 8.270 nan 0.000 0.432 235 F N 0.815 120.838 119.950 0.123 0.000 2.102 235 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 235 F C 2.328 178.157 175.800 0.048 0.000 1.105 235 F CA 1.451 59.514 58.000 0.105 0.000 1.239 235 F CB -0.414 38.678 39.000 0.154 0.000 0.991 235 F HN -0.020 nan 8.300 nan 0.000 0.474 236 Y N 1.355 121.767 120.300 0.187 0.000 2.081 236 Y HA -0.321 4.228 4.550 -0.000 0.000 0.280 236 Y C 2.774 178.597 175.900 -0.129 0.000 1.163 236 Y CA 2.522 60.658 58.100 0.059 0.000 1.135 236 Y CB -0.818 37.703 38.460 0.101 0.000 0.970 236 Y HN 0.136 nan 8.280 nan 0.000 0.498 237 R N -1.433 118.967 120.500 -0.168 0.000 2.062 237 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 237 R C 1.780 177.665 176.300 -0.691 0.000 1.136 237 R CA 2.135 57.925 56.100 -0.517 0.000 0.948 237 R CB -0.740 29.251 30.300 -0.515 0.000 0.845 237 R HN 0.434 nan 8.270 nan 0.000 0.430 238 Y N -0.836 119.198 120.300 -0.444 0.000 2.476 238 Y HA 0.141 4.690 4.550 -0.000 0.000 0.283 238 Y C 2.145 177.577 175.900 -0.779 0.000 1.109 238 Y CA 0.389 58.087 58.100 -0.670 0.000 1.246 238 Y CB 0.321 38.113 38.460 -1.112 0.000 1.068 238 Y HN 0.023 nan 8.280 nan 0.000 0.552 239 M N -1.536 117.606 119.600 -0.763 0.000 2.552 239 M HA 0.232 4.711 4.480 -0.000 0.000 0.264 239 M C 2.028 177.923 176.300 -0.676 0.000 1.159 239 M CA 1.060 55.802 55.300 -0.931 0.000 1.176 239 M CB -1.026 30.508 32.600 -1.777 0.000 1.327 239 M HN 0.261 nan 8.290 nan 0.000 0.481 240 G N -0.186 108.293 108.800 -0.535 0.000 3.042 240 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 240 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 240 G C 0.446 175.151 174.900 -0.326 0.000 1.166 240 G CA -0.218 44.698 45.100 -0.307 0.000 0.767 240 G HN 0.361 nan 8.290 nan 0.000 0.546 241 R N -0.663 119.604 120.500 -0.388 0.000 3.516 241 R HA -0.188 4.151 4.340 -0.000 0.000 0.271 241 R C 1.369 177.417 176.300 -0.420 0.000 1.098 241 R CA 0.817 56.705 56.100 -0.354 0.000 0.732 241 R CB -2.520 27.642 30.300 -0.230 0.000 1.152 241 R HN 1.319 nan 8.270 nan 0.000 0.455 242 G N -0.312 108.069 108.800 -0.699 0.000 2.225 242 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 242 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 242 G C -0.158 174.347 174.900 -0.659 0.000 1.024 242 G CA 0.867 45.388 45.100 -0.964 0.000 0.784 242 G HN 0.548 nan 8.290 nan 0.000 0.507 243 E N -1.041 118.884 120.200 -0.459 0.000 2.234 243 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 243 E C 0.835 177.494 176.600 0.098 0.000 0.877 243 E CA -0.554 55.784 56.400 -0.104 0.000 0.758 243 E CB 1.708 31.360 29.700 -0.079 0.000 1.170 243 E HN 0.266 nan 8.360 nan 0.000 0.415 244 E N 1.915 122.242 120.200 0.213 0.000 2.077 244 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 244 E C 1.592 178.277 176.600 0.141 0.000 0.989 244 E CA 1.869 58.408 56.400 0.232 0.000 0.800 244 E CB 0.198 29.996 29.700 0.163 0.000 0.746 244 E HN 0.533 nan 8.360 nan 0.000 0.452 245 S N -0.216 115.538 115.700 0.090 0.000 2.356 245 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 245 S C 2.138 176.781 174.600 0.071 0.000 1.032 245 S CA 1.689 59.930 58.200 0.068 0.000 1.005 245 S CB -0.849 62.377 63.200 0.043 0.000 0.867 245 S HN 0.219 nan 8.310 nan 0.000 0.449 246 T N 2.157 116.743 114.554 0.053 0.000 2.777 246 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 246 T C 2.030 176.791 174.700 0.102 0.000 1.040 246 T CA 1.848 63.978 62.100 0.050 0.000 1.141 246 T CB -0.989 67.871 68.868 -0.013 0.000 0.868 246 T HN 0.571 nan 8.240 nan 0.000 0.444 247 T N 1.936 116.561 114.554 0.118 0.000 2.674 247 T HA -0.123 4.226 4.350 -0.000 0.000 0.265 247 T C 2.322 177.168 174.700 0.243 0.000 1.039 247 T CA 1.719 63.952 62.100 0.221 0.000 1.150 247 T CB -0.796 68.264 68.868 0.320 0.000 0.864 247 T HN 0.384 nan 8.240 nan 0.000 0.427 248 T N 2.627 117.284 114.554 0.172 0.000 2.684 248 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 248 T C 2.063 176.826 174.700 0.104 0.000 1.036 248 T CA 1.180 63.353 62.100 0.121 0.000 1.148 248 T CB -0.427 68.497 68.868 0.093 0.000 0.863 248 T HN 0.289 nan 8.240 nan 0.000 0.436 249 N N 0.303 119.066 118.700 0.105 0.000 2.120 249 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 249 N C 1.548 177.109 175.510 0.084 0.000 1.024 249 N CA 0.916 54.010 53.050 0.074 0.000 0.852 249 N CB -0.616 37.908 38.487 0.063 0.000 1.003 249 N HN 0.464 nan 8.380 nan 0.000 0.424 250 Y N 1.714 122.034 120.300 0.032 0.000 2.081 250 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 250 Y C 2.144 178.043 175.900 -0.001 0.000 1.163 250 Y CA 1.605 59.729 58.100 0.040 0.000 1.135 250 Y CB -0.391 38.121 38.460 0.086 0.000 0.970 250 Y HN -0.012 nan 8.280 nan 0.000 0.498 251 L N -0.793 120.528 121.223 0.163 0.000 2.109 251 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 251 L C 2.397 179.210 176.870 -0.096 0.000 1.086 251 L CA 1.015 55.795 54.840 -0.099 0.000 0.760 251 L CB -0.464 41.465 42.059 -0.215 0.000 0.910 251 L HN 0.257 nan 8.230 nan 0.000 0.437 252 I N -0.247 120.302 120.570 -0.035 0.000 2.252 252 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 252 I C 2.526 178.614 176.117 -0.049 0.000 1.102 252 I CA 1.283 62.567 61.300 -0.027 0.000 1.385 252 I CB -0.165 37.834 38.000 -0.002 0.000 1.064 252 I HN 0.283 nan 8.210 nan 0.000 0.414 253 E N 0.606 120.760 120.200 -0.076 0.000 2.077 253 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 253 E C 2.251 178.777 176.600 -0.125 0.000 0.989 253 E CA 1.198 57.537 56.400 -0.101 0.000 0.800 253 E CB -0.164 29.457 29.700 -0.130 0.000 0.746 253 E HN 0.451 nan 8.360 nan 0.000 0.452 254 L N 1.056 122.164 121.223 -0.192 0.000 2.017 254 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 254 L C 2.245 179.098 176.870 -0.028 0.000 1.073 254 L CA 1.096 55.855 54.840 -0.134 0.000 0.745 254 L CB -0.107 41.857 42.059 -0.159 0.000 0.894 254 L HN 0.103 nan 8.230 nan 0.000 0.432 255 I N 0.306 120.863 120.570 -0.022 0.000 2.226 255 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 255 I C 2.233 178.362 176.117 0.020 0.000 1.100 255 I CA 1.812 63.124 61.300 0.021 0.000 1.374 255 I CB -1.406 36.606 38.000 0.020 0.000 1.057 255 I HN 0.465 nan 8.210 nan 0.000 0.413 256 D N 0.864 121.264 120.400 0.001 0.000 2.117 256 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 256 D C 2.322 178.636 176.300 0.024 0.000 0.987 256 D CA 1.371 55.377 54.000 0.010 0.000 0.829 256 D CB 0.095 40.893 40.800 -0.005 0.000 0.961 256 D HN 0.220 nan 8.370 nan 0.000 0.460 257 R N -0.245 120.263 120.500 0.014 0.000 2.092 257 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 257 R C 2.444 178.787 176.300 0.071 0.000 1.119 257 R CA 0.981 57.098 56.100 0.028 0.000 0.970 257 R CB -0.305 29.999 30.300 0.007 0.000 0.864 257 R HN 0.157 nan 8.270 nan 0.000 0.440 258 V N 1.609 121.580 119.914 0.095 0.000 2.343 258 V HA -0.252 3.867 4.120 -0.000 0.000 0.247 258 V C 1.918 178.156 176.094 0.241 0.000 1.051 258 V CA 2.163 64.568 62.300 0.175 0.000 1.036 258 V CB -0.527 31.394 31.823 0.163 0.000 0.654 258 V HN 0.295 nan 8.190 nan 0.000 0.451 259 D N 0.194 120.684 120.400 0.149 0.000 2.123 259 D HA -0.209 4.430 4.640 -0.000 0.000 0.196 259 D C 1.773 178.171 176.300 0.163 0.000 0.992 259 D CA 1.457 55.543 54.000 0.143 0.000 0.833 259 D CB -0.169 40.671 40.800 0.066 0.000 0.954 259 D HN 0.409 nan 8.370 nan 0.000 0.455 260 D N -0.150 120.317 120.400 0.111 0.000 2.123 260 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 260 D C 2.277 178.635 176.300 0.097 0.000 0.992 260 D CA 0.688 54.738 54.000 0.083 0.000 0.833 260 D CB -0.287 40.543 40.800 0.049 0.000 0.954 260 D HN 0.393 nan 8.370 nan 0.000 0.455 261 I N -0.095 120.548 120.570 0.122 0.000 2.127 261 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 261 I C 2.262 178.435 176.117 0.094 0.000 1.075 261 I CA 1.170 62.517 61.300 0.080 0.000 1.334 261 I CB -0.336 37.693 38.000 0.048 0.000 1.040 261 I HN -0.002 nan 8.210 nan 0.000 0.405 262 Y N 0.423 120.817 120.300 0.155 0.000 2.114 262 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 262 Y C 2.820 178.824 175.900 0.172 0.000 1.143 262 Y CA 1.521 59.745 58.100 0.207 0.000 1.135 262 Y CB -0.468 38.061 38.460 0.115 0.000 0.980 262 Y HN -0.011 nan 8.280 nan 0.000 0.499 263 R N 0.492 121.162 120.500 0.283 0.000 2.091 263 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 263 R C 1.302 177.657 176.300 0.092 0.000 1.136 263 R CA 2.019 58.227 56.100 0.181 0.000 0.959 263 R CB -0.408 29.960 30.300 0.113 0.000 0.856 263 R HN 0.472 nan 8.270 nan 0.000 0.437 264 N N -0.570 118.156 118.700 0.044 0.000 2.461 264 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 264 N C -0.023 175.424 175.510 -0.105 0.000 1.134 264 N CA 0.423 53.462 53.050 -0.018 0.000 0.878 264 N CB 0.454 38.933 38.487 -0.013 0.000 0.972 264 N HN 0.129 nan 8.380 nan 0.000 0.456 265 T N -0.742 113.684 114.554 -0.214 0.000 2.845 265 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 265 T C -0.214 174.094 174.700 -0.652 0.000 0.980 265 T CA -0.951 60.838 62.100 -0.519 0.000 1.071 265 T CB 1.307 69.671 68.868 -0.841 0.000 0.941 265 T HN 0.039 nan 8.240 nan 0.000 0.487 266 A N 4.534 127.077 122.820 -0.462 0.000 2.444 266 A HA 0.426 4.746 4.320 -0.000 0.000 0.332 266 A C 0.712 178.152 177.584 -0.239 0.000 1.430 266 A CA -0.986 50.915 52.037 -0.226 0.000 0.975 266 A CB -0.434 18.514 19.000 -0.086 0.000 1.147 266 A HN 1.094 nan 8.150 nan 0.000 0.524 267 W N 0.841 122.239 121.300 0.163 0.000 2.350 267 W HA -0.150 4.510 4.660 -0.000 0.000 0.289 267 W C 1.225 177.655 176.519 -0.148 0.000 1.215 267 W CA 1.095 58.502 57.345 0.104 0.000 1.236 267 W CB 0.142 29.825 29.460 0.372 0.000 1.130 267 W HN 0.616 nan 8.180 nan 0.000 0.541 268 D N -0.694 119.673 120.400 -0.056 0.000 2.234 268 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 268 D C 0.820 177.023 176.300 -0.162 0.000 0.962 268 D CA 1.070 54.883 54.000 -0.311 0.000 0.855 268 D CB -0.230 40.524 40.800 -0.077 0.000 0.951 268 D HN 0.029 nan 8.370 nan 0.000 0.500 269 N N -1.457 117.191 118.700 -0.087 0.000 2.901 269 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 269 N C 0.034 175.522 175.510 -0.038 0.000 1.044 269 N CA 0.878 53.886 53.050 -0.070 0.000 0.847 269 N CB -1.099 37.345 38.487 -0.071 0.000 1.127 269 N HN 0.324 nan 8.380 nan 0.000 0.562 270 A N -0.371 122.443 122.820 -0.009 0.000 2.770 270 A HA 0.775 5.094 4.320 -0.000 0.000 0.183 270 A C 1.451 179.076 177.584 0.067 0.000 1.077 270 A CA 0.621 52.671 52.037 0.022 0.000 1.468 270 A CB -0.658 18.354 19.000 0.021 0.000 2.037 270 A HN 0.149 nan 8.150 nan 0.000 0.730 271 G N -0.962 107.907 108.800 0.115 0.000 2.683 271 G HA2 0.226 4.186 3.960 -0.000 0.000 0.213 271 G HA3 0.226 4.186 3.960 -0.000 0.000 0.213 271 G C 0.177 175.227 174.900 0.250 0.000 1.142 271 G CA 0.250 45.439 45.100 0.149 0.000 0.793 271 G HN 0.326 nan 8.290 nan 0.000 0.534 272 F N 3.137 123.190 119.950 0.172 0.000 2.566 272 F HA 0.404 4.931 4.527 -0.000 0.000 0.349 272 F C 0.801 176.860 175.800 0.431 0.000 1.245 272 F CA -0.674 57.538 58.000 0.354 0.000 1.169 272 F CB -0.183 39.070 39.000 0.422 0.000 1.470 272 F HN 0.107 nan 8.300 nan 0.000 0.634 273 K N 1.580 122.123 120.400 0.238 0.000 2.466 273 K HA 0.788 5.108 4.320 -0.000 0.000 0.277 273 K C 0.295 176.914 176.600 0.031 0.000 1.039 273 K CA -0.711 55.694 56.287 0.197 0.000 0.904 273 K CB 1.351 33.894 32.500 0.071 0.000 1.506 273 K HN 0.324 nan 8.250 nan 0.000 0.441 274 G N -0.613 108.208 108.800 0.035 0.000 2.157 274 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 274 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 274 G C -0.976 173.852 174.900 -0.119 0.000 0.982 274 G CA 0.141 45.194 45.100 -0.079 0.000 0.650 274 G HN 0.422 nan 8.290 nan 0.000 0.527 275 Y N 1.068 121.493 120.300 0.209 0.000 2.350 275 Y HA 0.542 5.092 4.550 -0.000 0.000 0.340 275 Y C 1.144 177.216 175.900 0.286 0.000 1.006 275 Y CA 0.740 59.009 58.100 0.282 0.000 1.166 275 Y CB 1.566 40.289 38.460 0.439 0.000 1.168 275 Y HN 0.357 nan 8.280 nan 0.000 0.502 276 G N 2.956 111.912 108.800 0.260 0.000 3.085 276 G HA2 0.722 4.682 3.960 -0.000 0.000 0.264 276 G HA3 0.722 4.682 3.960 -0.000 0.000 0.264 276 G C -1.302 173.599 174.900 0.000 0.000 1.206 276 G CA -0.943 44.246 45.100 0.149 0.000 0.809 276 G HN 0.594 nan 8.290 nan 0.000 0.592 277 I N -2.614 117.926 120.570 -0.049 0.000 2.686 277 I HA 0.745 4.915 4.170 -0.000 0.000 0.295 277 I C -1.473 174.617 176.117 -0.045 0.000 1.114 277 I CA -0.922 60.325 61.300 -0.088 0.000 1.038 277 I CB 2.378 40.294 38.000 -0.139 0.000 1.238 277 I HN 0.438 nan 8.210 nan 0.000 0.420 278 Q N 4.208 123.982 119.800 -0.042 0.000 2.416 278 Q HA 0.583 4.923 4.340 -0.000 0.000 0.281 278 Q C -1.214 174.781 176.000 -0.007 0.000 1.067 278 Q CA -0.947 54.845 55.803 -0.018 0.000 0.809 278 Q CB 3.620 32.348 28.738 -0.016 0.000 1.418 278 Q HN 0.649 nan 8.270 nan 0.000 0.411 279 I N 2.127 122.702 120.570 0.008 0.000 2.517 279 I HA -0.064 4.105 4.170 -0.000 0.000 0.285 279 I C 1.204 177.331 176.117 0.017 0.000 1.106 279 I CA 0.436 61.750 61.300 0.022 0.000 1.402 279 I CB 0.693 38.711 38.000 0.029 0.000 1.399 279 I HN 0.789 nan 8.210 nan 0.000 0.535 280 E N 4.992 125.203 120.200 0.019 0.000 2.102 280 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 280 E C 0.314 176.928 176.600 0.022 0.000 0.971 280 E CA 0.828 57.236 56.400 0.014 0.000 0.821 280 E CB 0.400 30.104 29.700 0.005 0.000 0.777 280 E HN 0.639 nan 8.360 nan 0.000 0.460 281 Q N -0.233 119.589 119.800 0.036 0.000 2.353 281 Q HA 0.446 4.786 4.340 -0.000 0.000 0.275 281 Q C -1.754 174.284 176.000 0.064 0.000 1.029 281 Q CA -0.458 55.371 55.803 0.043 0.000 0.848 281 Q CB 1.464 30.224 28.738 0.037 0.000 1.390 281 Q HN 0.171 nan 8.270 nan 0.000 0.401 282 I N 2.817 123.425 120.570 0.064 0.000 2.404 282 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 282 I C -0.478 175.688 176.117 0.082 0.000 0.992 282 I CA -1.005 60.342 61.300 0.078 0.000 1.149 282 I CB 1.960 39.999 38.000 0.065 0.000 1.315 282 I HN 0.503 nan 8.210 nan 0.000 0.446 283 R N 5.635 126.199 120.500 0.107 0.000 2.393 283 R HA 0.624 4.963 4.340 -0.000 0.000 0.315 283 R C -1.114 175.249 176.300 0.104 0.000 0.952 283 R CA -0.314 55.850 56.100 0.106 0.000 0.842 283 R CB 1.307 31.694 30.300 0.145 0.000 1.163 283 R HN 0.521 nan 8.270 nan 0.000 0.450 284 I N 5.392 125.998 120.570 0.059 0.000 2.330 284 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 284 I C -0.333 175.750 176.117 -0.057 0.000 1.001 284 I CA -0.556 60.759 61.300 0.025 0.000 1.193 284 I CB 1.306 39.306 38.000 -0.001 0.000 1.345 284 I HN 0.373 nan 8.210 nan 0.000 0.461 285 L N 7.657 128.872 121.223 -0.013 0.000 2.328 285 L HA 0.300 4.640 4.340 -0.000 0.000 0.280 285 L C 1.222 177.997 176.870 -0.159 0.000 1.111 285 L CA -0.317 54.506 54.840 -0.028 0.000 0.909 285 L CB 0.144 42.257 42.059 0.090 0.000 1.277 285 L HN 0.626 nan 8.230 nan 0.000 0.433 286 K N 0.819 121.008 120.400 -0.352 0.000 2.283 286 K HA -0.038 4.281 4.320 -0.000 0.000 0.202 286 K C 0.722 177.234 176.600 -0.145 0.000 1.048 286 K CA 0.649 56.552 56.287 -0.641 0.000 0.948 286 K CB 0.154 32.309 32.500 -0.575 0.000 0.742 286 K HN 0.675 nan 8.250 nan 0.000 0.458 287 S N -0.006 115.656 115.700 -0.063 0.000 2.595 287 S HA 0.484 4.954 4.470 -0.000 0.000 0.281 287 S C -3.003 171.517 174.600 -0.134 0.000 1.117 287 S CA -2.020 56.155 58.200 -0.042 0.000 0.873 287 S CB 2.117 65.285 63.200 -0.053 0.000 1.108 287 S HN -0.250 nan 8.310 nan 0.000 0.477 288 P HA 0.226 nan 4.420 nan 0.000 0.269 288 P C -0.915 176.255 177.300 -0.218 0.000 1.215 288 P CA -0.147 62.647 63.100 -0.509 0.000 0.780 288 P CB 0.216 31.545 31.700 -0.618 0.000 0.898 289 Q N 1.482 121.179 119.800 -0.171 0.000 2.295 289 Q HA 0.141 4.481 4.340 -0.000 0.000 0.259 289 Q C -0.625 175.293 176.000 -0.137 0.000 0.976 289 Q CA 0.121 55.793 55.803 -0.218 0.000 0.923 289 Q CB 0.116 28.583 28.738 -0.451 0.000 1.185 289 Q HN 0.242 nan 8.270 nan 0.000 0.410 290 E N 1.767 121.897 120.200 -0.115 0.000 2.373 290 E HA 0.365 4.714 4.350 -0.000 0.000 0.267 290 E C -0.868 175.704 176.600 -0.047 0.000 1.032 290 E CA -0.093 56.269 56.400 -0.064 0.000 0.889 290 E CB 0.892 30.561 29.700 -0.052 0.000 0.984 290 E HN 0.498 nan 8.360 nan 0.000 0.425 291 V N -0.177 119.730 119.914 -0.011 0.000 2.962 291 V HA 0.566 4.686 4.120 -0.000 0.000 0.313 291 V C -0.533 175.570 176.094 0.014 0.000 1.099 291 V CA -1.371 60.936 62.300 0.012 0.000 0.971 291 V CB 1.931 33.781 31.823 0.046 0.000 1.028 291 V HN 0.322 nan 8.190 nan 0.000 0.430 292 K N 1.650 122.061 120.400 0.018 0.000 2.138 292 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 292 K C -2.613 173.998 176.600 0.018 0.000 1.015 292 K CA -2.387 53.910 56.287 0.015 0.000 0.917 292 K CB -0.145 32.365 32.500 0.016 0.000 1.021 292 K HN 0.549 nan 8.250 nan 0.000 0.485 293 P HA 0.009 nan 4.420 nan 0.000 0.262 293 P C 0.609 177.920 177.300 0.018 0.000 1.182 293 P CA 0.999 64.110 63.100 0.018 0.000 0.761 293 P CB 0.294 32.002 31.700 0.014 0.000 0.795 294 G N 1.917 110.731 108.800 0.024 0.000 2.234 294 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 294 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 294 G C 0.101 175.002 174.900 0.002 0.000 0.987 294 G CA -0.164 44.949 45.100 0.021 0.000 0.625 294 G HN 0.557 nan 8.290 nan 0.000 0.532 295 E N 0.322 120.525 120.200 0.005 0.000 2.283 295 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 295 E C -0.027 176.569 176.600 -0.007 0.000 1.045 295 E CA -0.377 56.023 56.400 -0.001 0.000 0.884 295 E CB 0.959 30.677 29.700 0.030 0.000 1.106 295 E HN 0.373 nan 8.360 nan 0.000 0.408 296 K N 0.804 121.201 120.400 -0.006 0.000 2.435 296 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 296 K C -1.234 175.504 176.600 0.231 0.000 0.954 296 K CA -0.829 55.482 56.287 0.039 0.000 0.820 296 K CB 2.158 34.575 32.500 -0.138 0.000 1.292 296 K HN 0.487 nan 8.250 nan 0.000 0.436 297 H N 0.077 119.293 119.070 0.243 0.000 3.038 297 H HA 0.113 4.669 4.556 -0.000 0.000 0.362 297 H C -0.129 175.398 175.328 0.331 0.000 1.167 297 H CA -0.773 55.422 56.048 0.246 0.000 1.197 297 H CB 0.820 30.656 29.762 0.124 0.000 1.840 297 H HN 0.717 nan 8.280 nan 0.000 0.540 298 Y N 2.347 122.585 120.300 -0.104 0.000 2.421 298 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 298 Y C 1.148 177.173 175.900 0.208 0.000 1.136 298 Y CA 1.305 59.340 58.100 -0.109 0.000 1.255 298 Y CB -0.295 38.044 38.460 -0.202 0.000 0.991 298 Y HN 0.500 nan 8.280 nan 0.000 0.552 299 N N 1.170 119.751 118.700 -0.199 0.000 2.268 299 N HA 0.068 4.808 4.740 -0.000 0.000 0.204 299 N C 0.220 175.912 175.510 0.304 0.000 1.124 299 N CA -0.148 52.951 53.050 0.082 0.000 0.838 299 N CB -0.280 38.105 38.487 -0.170 0.000 0.994 299 N HN 0.565 nan 8.380 nan 0.000 0.489 300 M N -1.529 118.291 119.600 0.367 0.000 2.226 300 M HA 0.320 4.800 4.480 -0.000 0.000 0.324 300 M C 1.103 177.586 176.300 0.305 0.000 1.112 300 M CA 0.026 55.479 55.300 0.255 0.000 1.176 300 M CB 1.017 33.780 32.600 0.271 0.000 1.430 300 M HN -0.054 nan 8.290 nan 0.000 0.462 301 A N 2.482 125.381 122.820 0.131 0.000 1.933 301 A HA -0.005 4.314 4.320 -0.000 0.000 0.218 301 A C 0.959 178.680 177.584 0.229 0.000 1.175 301 A CA 1.187 53.319 52.037 0.158 0.000 0.628 301 A CB -0.336 18.687 19.000 0.038 0.000 0.814 301 A HN 0.858 nan 8.150 nan 0.000 0.444 302 K N 1.051 121.550 120.400 0.165 0.000 2.185 302 K HA 0.361 4.681 4.320 -0.000 0.000 0.271 302 K C 0.223 176.876 176.600 0.089 0.000 1.013 302 K CA 0.095 56.448 56.287 0.109 0.000 0.943 302 K CB 1.046 33.576 32.500 0.050 0.000 0.998 302 K HN 0.449 nan 8.250 nan 0.000 0.468 303 S N 1.105 116.803 115.700 -0.002 0.000 2.632 303 S HA 0.254 4.724 4.470 -0.000 0.000 0.267 303 S C -0.864 173.410 174.600 -0.544 0.000 1.276 303 S CA -0.637 57.421 58.200 -0.237 0.000 0.998 303 S CB 0.504 63.686 63.200 -0.031 0.000 0.953 303 S HN 0.555 nan 8.310 nan 0.000 0.547 304 Y N 1.543 121.036 120.300 -1.345 0.000 2.442 304 Y HA 0.463 5.012 4.550 -0.000 0.000 0.344 304 Y C -2.254 173.314 175.900 -0.553 0.000 0.976 304 Y CA -2.168 55.299 58.100 -1.056 0.000 1.040 304 Y CB 2.541 39.998 38.460 -1.671 0.000 1.228 304 Y HN 0.478 nan 8.280 nan 0.000 0.451 305 P HA 0.006 nan 4.420 nan 0.000 0.235 305 P C -0.698 176.184 177.300 -0.696 0.000 1.177 305 P CA 0.818 63.132 63.100 -1.310 0.000 0.785 305 P CB 0.564 31.741 31.700 -0.872 0.000 0.885 306 N N 1.621 120.087 118.700 -0.390 0.000 2.699 306 N HA 0.165 4.905 4.740 -0.000 0.000 0.232 306 N C -0.229 175.180 175.510 -0.168 0.000 1.027 306 N CA -0.159 52.752 53.050 -0.230 0.000 0.920 306 N CB 0.560 38.961 38.487 -0.142 0.000 1.148 306 N HN 0.017 nan 8.380 nan 0.000 0.509 307 E N 1.345 121.455 120.200 -0.150 0.000 2.413 307 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 307 E C 1.099 177.667 176.600 -0.055 0.000 1.015 307 E CA 0.321 56.671 56.400 -0.083 0.000 0.916 307 E CB 0.657 30.324 29.700 -0.055 0.000 0.947 307 E HN 0.586 nan 8.360 nan 0.000 0.440 308 E N 0.879 121.062 120.200 -0.028 0.000 4.146 308 E HA -0.197 4.152 4.350 -0.000 0.000 0.388 308 E C -0.812 175.775 176.600 -0.021 0.000 0.536 308 E CA 0.573 56.960 56.400 -0.021 0.000 1.655 308 E CB -0.855 28.829 29.700 -0.027 0.000 1.924 308 E HN 0.433 nan 8.360 nan 0.000 0.422 309 K N 0.885 121.267 120.400 -0.030 0.000 2.098 309 K HA 0.229 4.548 4.320 -0.000 0.000 0.258 309 K C 0.447 177.039 176.600 -0.012 0.000 0.973 309 K CA 0.232 56.505 56.287 -0.023 0.000 0.898 309 K CB 0.987 33.470 32.500 -0.028 0.000 1.057 309 K HN 0.016 nan 8.250 nan 0.000 0.447 310 D N 0.708 121.093 120.400 -0.025 0.000 2.265 310 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 310 D C -0.283 176.008 176.300 -0.014 0.000 0.977 310 D CA 1.014 54.993 54.000 -0.036 0.000 0.871 310 D CB 0.370 41.112 40.800 -0.096 0.000 0.925 310 D HN 0.555 nan 8.370 nan 0.000 0.485 311 A N -1.513 121.317 122.820 0.017 0.000 2.594 311 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 311 A C -1.379 176.365 177.584 0.267 0.000 1.105 311 A CA -0.873 51.231 52.037 0.112 0.000 0.694 311 A CB 0.329 19.311 19.000 -0.031 0.000 1.291 311 A HN 0.152 nan 8.150 nan 0.000 0.410 312 W N 0.478 121.902 121.300 0.207 0.000 2.079 312 W HA 0.354 5.014 4.660 -0.000 0.000 0.354 312 W C 0.579 177.245 176.519 0.244 0.000 1.302 312 W CA 1.079 58.570 57.345 0.243 0.000 1.281 312 W CB 0.322 29.958 29.460 0.292 0.000 1.165 312 W HN 0.781 nan 8.180 nan 0.000 0.603 313 D N 0.819 121.456 120.400 0.395 0.000 2.434 313 D HA -0.038 4.602 4.640 -0.000 0.000 0.252 313 D C 0.929 177.349 176.300 0.200 0.000 1.185 313 D CA 0.186 54.328 54.000 0.237 0.000 0.886 313 D CB 1.222 42.125 40.800 0.171 0.000 1.148 313 D HN 0.201 nan 8.370 nan 0.000 0.483 314 V N 5.010 124.876 119.914 -0.080 0.000 2.287 314 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 314 V C 2.212 178.157 176.094 -0.248 0.000 1.053 314 V CA 2.207 64.237 62.300 -0.450 0.000 1.027 314 V CB -0.427 30.849 31.823 -0.911 0.000 0.646 314 V HN 0.745 nan 8.190 nan 0.000 0.447 315 K N -0.916 119.400 120.400 -0.140 0.000 2.057 315 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 315 K C 2.160 178.755 176.600 -0.008 0.000 1.049 315 K CA 2.120 58.345 56.287 -0.103 0.000 0.931 315 K CB -0.237 32.225 32.500 -0.064 0.000 0.714 315 K HN 0.495 nan 8.250 nan 0.000 0.440 316 M N 0.615 120.282 119.600 0.112 0.000 2.159 316 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 316 M C 2.245 178.651 176.300 0.177 0.000 1.063 316 M CA 0.961 56.406 55.300 0.241 0.000 1.110 316 M CB -0.314 32.554 32.600 0.448 0.000 1.374 316 M HN 0.188 nan 8.290 nan 0.000 0.411 317 L N 0.903 122.172 121.223 0.075 0.000 2.017 317 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 317 L C 2.227 178.942 176.870 -0.259 0.000 1.073 317 L CA 1.620 56.212 54.840 -0.413 0.000 0.745 317 L CB -0.808 41.051 42.059 -0.333 0.000 0.894 317 L HN 0.217 nan 8.230 nan 0.000 0.432 318 L N -0.221 120.905 121.223 -0.162 0.000 2.012 318 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 318 L C 2.363 179.265 176.870 0.053 0.000 1.073 318 L CA 1.935 56.715 54.840 -0.100 0.000 0.748 318 L CB -0.777 41.146 42.059 -0.227 0.000 0.891 318 L HN 0.421 nan 8.230 nan 0.000 0.431 319 E N -1.058 119.182 120.200 0.067 0.000 2.077 319 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 319 E C 2.155 178.810 176.600 0.091 0.000 0.989 319 E CA 1.298 57.780 56.400 0.137 0.000 0.800 319 E CB -0.129 29.643 29.700 0.119 0.000 0.746 319 E HN 0.538 nan 8.360 nan 0.000 0.452 320 Q N 0.198 120.009 119.800 0.019 0.000 2.079 320 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 320 Q C 1.786 177.802 176.000 0.027 0.000 0.974 320 Q CA 1.280 57.088 55.803 0.008 0.000 0.840 320 Q CB -0.319 28.343 28.738 -0.126 0.000 0.898 320 Q HN 0.295 nan 8.270 nan 0.000 0.430 321 F N 0.255 120.045 119.950 -0.268 0.000 2.102 321 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 321 F C 2.072 177.694 175.800 -0.296 0.000 1.105 321 F CA 1.868 59.549 58.000 -0.532 0.000 1.239 321 F CB -0.710 37.937 39.000 -0.589 0.000 0.991 321 F HN 0.036 nan 8.300 nan 0.000 0.474 322 S N 0.413 115.978 115.700 -0.226 0.000 2.370 322 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 322 S C 1.876 176.392 174.600 -0.140 0.000 1.033 322 S CA 1.589 59.661 58.200 -0.214 0.000 1.011 322 S CB -1.031 62.185 63.200 0.025 0.000 0.852 322 S HN 0.552 nan 8.310 nan 0.000 0.457 323 F N 2.661 122.514 119.950 -0.161 0.000 2.113 323 F HA -0.109 4.417 4.527 -0.000 0.000 0.297 323 F C 1.868 177.595 175.800 -0.121 0.000 1.103 323 F CA 1.454 59.383 58.000 -0.118 0.000 1.248 323 F CB -0.295 38.661 39.000 -0.072 0.000 0.999 323 F HN 0.072 nan 8.300 nan 0.000 0.475 324 D N 0.339 120.781 120.400 0.069 0.000 2.144 324 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 324 D C 1.955 178.179 176.300 -0.127 0.000 0.978 324 D CA 1.184 55.190 54.000 0.010 0.000 0.833 324 D CB -0.245 40.609 40.800 0.090 0.000 0.961 324 D HN 0.345 nan 8.370 nan 0.000 0.470 325 I N 0.619 120.970 120.570 -0.366 0.000 3.812 325 I HA 0.091 4.261 4.170 -0.000 0.000 0.320 325 I C 1.855 177.811 176.117 -0.268 0.000 1.276 325 I CA -0.116 60.959 61.300 -0.374 0.000 1.164 325 I CB -0.222 37.244 38.000 -0.890 0.000 1.009 325 I HN -0.177 nan 8.210 nan 0.000 0.431 326 A N 0.935 123.629 122.820 -0.210 0.000 1.892 326 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 326 A C 2.241 179.804 177.584 -0.036 0.000 1.188 326 A CA 2.187 54.199 52.037 -0.043 0.000 0.631 326 A CB -0.762 18.208 19.000 -0.050 0.000 0.822 326 A HN 0.685 nan 8.150 nan 0.000 0.447 327 E N -0.212 119.946 120.200 -0.069 0.000 2.085 327 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 327 E C 1.735 178.265 176.600 -0.116 0.000 0.994 327 E CA 1.512 57.870 56.400 -0.069 0.000 0.801 327 E CB -0.413 29.255 29.700 -0.052 0.000 0.743 327 E HN 0.755 nan 8.360 nan 0.000 0.453 328 E N 0.703 120.836 120.200 -0.111 0.000 2.051 328 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 328 E C 2.226 178.740 176.600 -0.144 0.000 0.979 328 E CA 0.729 57.071 56.400 -0.097 0.000 0.803 328 E CB -0.115 29.555 29.700 -0.051 0.000 0.761 328 E HN 0.421 nan 8.360 nan 0.000 0.451 329 A N 1.722 124.431 122.820 -0.185 0.000 1.972 329 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 329 A C 2.320 179.683 177.584 -0.368 0.000 1.169 329 A CA 1.872 53.786 52.037 -0.205 0.000 0.635 329 A CB -0.640 18.259 19.000 -0.168 0.000 0.810 329 A HN 0.322 nan 8.150 nan 0.000 0.446 330 S N -0.271 115.049 115.700 -0.634 0.000 2.442 330 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 330 S C 1.512 175.846 174.600 -0.443 0.000 1.007 330 S CA 1.494 59.103 58.200 -0.985 0.000 0.965 330 S CB -0.281 62.321 63.200 -0.998 0.000 0.773 330 S HN 0.637 nan 8.310 nan 0.000 0.504 331 K N 0.913 121.155 120.400 -0.263 0.000 2.374 331 K HA 0.251 4.571 4.320 -0.000 0.000 0.196 331 K C 0.260 176.799 176.600 -0.101 0.000 1.023 331 K CA 0.197 56.395 56.287 -0.149 0.000 1.103 331 K CB 0.729 33.167 32.500 -0.104 0.000 0.848 331 K HN 0.513 nan 8.250 nan 0.000 0.528 332 V N -3.689 116.161 119.914 -0.107 0.000 3.126 332 V HA 0.209 4.329 4.120 -0.000 0.000 0.314 332 V C 1.192 177.257 176.094 -0.048 0.000 1.138 332 V CA -1.276 60.989 62.300 -0.058 0.000 1.034 332 V CB 1.226 33.028 31.823 -0.034 0.000 1.075 332 V HN 0.120 nan 8.190 nan 0.000 0.442 333 c N 1.259 119.842 118.600 -0.028 0.000 2.446 333 c HA 0.314 4.884 4.570 -0.000 0.000 0.277 333 c C 0.636 174.719 174.090 -0.012 0.000 1.275 333 c CA 0.837 57.156 56.329 -0.016 0.000 1.727 333 c CB -1.312 41.166 42.510 -0.054 0.000 2.010 333 c HN 0.693 nan 8.230 nan 0.000 0.486 334 L N -0.204 121.020 121.223 0.002 0.000 2.465 334 L HA 0.630 4.970 4.340 -0.000 0.000 0.257 334 L C -0.737 176.185 176.870 0.088 0.000 0.988 334 L CA -0.330 54.542 54.840 0.053 0.000 0.827 334 L CB 1.864 43.968 42.059 0.075 0.000 1.397 334 L HN 0.159 nan 8.230 nan 0.000 0.410 335 A N 0.762 123.665 122.820 0.138 0.000 2.343 335 A HA 0.676 4.996 4.320 -0.000 0.000 0.316 335 A C -1.514 176.259 177.584 0.315 0.000 1.104 335 A CA -0.379 51.779 52.037 0.201 0.000 0.768 335 A CB 1.092 20.168 19.000 0.127 0.000 1.213 335 A HN 0.760 nan 8.150 nan 0.000 0.456 336 H N 2.405 121.570 119.070 0.159 0.000 2.589 336 H HA 0.505 5.061 4.556 -0.000 0.000 0.351 336 H C -1.761 173.403 175.328 -0.274 0.000 1.074 336 H CA -0.540 55.473 56.048 -0.059 0.000 1.203 336 H CB 1.810 31.494 29.762 -0.131 0.000 1.558 336 H HN 0.600 nan 8.280 nan 0.000 0.522 337 L N 5.346 125.976 121.223 -0.989 0.000 2.275 337 L HA 0.368 4.707 4.340 -0.000 0.000 0.288 337 L C -1.567 174.848 176.870 -0.758 0.000 1.046 337 L CA -0.101 54.155 54.840 -0.972 0.000 0.805 337 L CB 0.180 41.300 42.059 -1.565 0.000 1.193 337 L HN 0.364 nan 8.230 nan 0.000 0.426 338 F N 3.848 123.616 119.950 -0.303 0.000 2.427 338 F HA 0.634 5.161 4.527 -0.000 0.000 0.346 338 F C 0.693 176.378 175.800 -0.191 0.000 1.120 338 F CA -0.161 57.644 58.000 -0.326 0.000 1.033 338 F CB 1.914 40.426 39.000 -0.814 0.000 1.126 338 F HN 0.568 nan 8.300 nan 0.000 0.462 339 T N 2.048 116.709 114.554 0.178 0.000 2.831 339 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 339 T C -2.003 172.945 174.700 0.413 0.000 1.070 339 T CA -0.456 61.805 62.100 0.267 0.000 1.010 339 T CB 1.075 69.997 68.868 0.091 0.000 1.264 339 T HN 0.426 nan 8.240 nan 0.000 0.532 340 Y N 1.759 122.135 120.300 0.127 0.000 2.592 340 Y HA 0.533 5.083 4.550 -0.000 0.000 0.354 340 Y C -0.571 175.252 175.900 -0.129 0.000 1.063 340 Y CA -0.373 57.739 58.100 0.021 0.000 1.205 340 Y CB 0.455 38.951 38.460 0.060 0.000 1.106 340 Y HN 0.543 nan 8.280 nan 0.000 0.649 341 Q N 2.256 121.799 119.800 -0.428 0.000 2.331 341 Q HA 0.208 4.548 4.340 -0.000 0.000 0.272 341 Q C -1.522 174.045 176.000 -0.722 0.000 1.062 341 Q CA -1.050 54.442 55.803 -0.518 0.000 0.806 341 Q CB 2.186 30.545 28.738 -0.632 0.000 1.312 341 Q HN 0.361 nan 8.270 nan 0.000 0.431 342 D N 2.531 122.621 120.400 -0.517 0.000 2.470 342 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 342 D C -0.859 175.252 176.300 -0.316 0.000 1.196 342 D CA -0.153 53.588 54.000 -0.432 0.000 0.979 342 D CB -0.088 40.518 40.800 -0.323 0.000 1.059 342 D HN 0.208 nan 8.370 nan 0.000 0.515 343 F N 1.582 121.449 119.950 -0.138 0.000 2.572 343 F HA 0.037 4.564 4.527 -0.000 0.000 0.370 343 F C 1.442 177.161 175.800 -0.134 0.000 1.103 343 F CA -0.599 57.344 58.000 -0.094 0.000 1.286 343 F CB 0.066 39.026 39.000 -0.067 0.000 1.105 343 F HN 0.235 nan 8.300 nan 0.000 0.583 344 D N 3.416 123.888 120.400 0.119 0.000 2.525 344 D HA -0.022 4.618 4.640 -0.000 0.000 0.235 344 D C 0.453 176.753 176.300 0.000 0.000 1.137 344 D CA 0.505 54.519 54.000 0.024 0.000 0.868 344 D CB 0.257 41.084 40.800 0.045 0.000 1.180 344 D HN 0.599 nan 8.370 nan 0.000 0.465 345 M N 2.831 122.416 119.600 -0.026 0.000 2.360 345 M HA -0.231 4.249 4.480 -0.000 0.000 0.202 345 M C 0.981 177.294 176.300 0.022 0.000 0.390 345 M CA 0.693 56.010 55.300 0.028 0.000 0.470 345 M CB -1.864 30.764 32.600 0.046 0.000 1.637 345 M HN 0.818 nan 8.290 nan 0.000 0.885 346 G N -0.464 108.245 108.800 -0.150 0.000 2.179 346 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 346 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 346 G C 0.066 174.965 174.900 -0.001 0.000 1.010 346 G CA 0.641 45.670 45.100 -0.118 0.000 0.736 346 G HN 0.564 nan 8.290 nan 0.000 0.513 347 T N 0.038 114.611 114.554 0.030 0.000 2.919 347 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 347 T C 1.696 176.494 174.700 0.163 0.000 1.031 347 T CA 0.336 62.471 62.100 0.059 0.000 1.127 347 T CB 1.340 70.206 68.868 -0.004 0.000 0.952 347 T HN 0.222 nan 8.240 nan 0.000 0.540 348 L N 1.327 122.626 121.223 0.127 0.000 2.717 348 L HA 0.431 4.770 4.340 -0.000 0.000 0.239 348 L C 1.202 178.198 176.870 0.210 0.000 1.086 348 L CA -0.096 54.854 54.840 0.184 0.000 0.897 348 L CB 0.436 42.553 42.059 0.096 0.000 1.214 348 L HN 0.815 nan 8.230 nan 0.000 0.508 349 G N -0.435 108.421 108.800 0.094 0.000 2.548 349 G HA2 0.580 4.539 3.960 -0.000 0.000 0.301 349 G HA3 0.580 4.539 3.960 -0.000 0.000 0.301 349 G C -2.170 172.707 174.900 -0.039 0.000 1.349 349 G CA -0.286 44.847 45.100 0.055 0.000 0.792 349 G HN -0.162 nan 8.290 nan 0.000 0.481 350 L N -0.824 120.367 121.223 -0.052 0.000 2.724 350 L HA 0.704 5.043 4.340 -0.000 0.000 0.258 350 L C -1.056 175.748 176.870 -0.109 0.000 0.967 350 L CA -0.603 54.176 54.840 -0.101 0.000 0.891 350 L CB 1.954 43.858 42.059 -0.259 0.000 1.456 350 L HN 1.543 nan 8.230 nan 0.000 0.416 351 A N 1.558 124.291 122.820 -0.145 0.000 2.610 351 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 351 A C -2.238 175.181 177.584 -0.275 0.000 1.086 351 A CA -0.441 51.520 52.037 -0.127 0.000 0.677 351 A CB 1.337 20.424 19.000 0.145 0.000 1.278 351 A HN 0.485 nan 8.150 nan 0.000 0.414 352 Y N 0.186 120.477 120.300 -0.015 0.000 2.299 352 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 352 Y C 0.647 176.540 175.900 -0.013 0.000 1.164 352 Y CA -0.156 57.917 58.100 -0.044 0.000 1.234 352 Y CB 1.258 39.703 38.460 -0.025 0.000 1.219 352 Y HN 0.370 nan 8.280 nan 0.000 0.497 353 V N 4.002 123.975 119.914 0.099 0.000 2.488 353 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 353 V C 0.833 176.969 176.094 0.070 0.000 1.046 353 V CA -0.483 61.864 62.300 0.077 0.000 0.986 353 V CB 0.493 32.319 31.823 0.004 0.000 0.989 353 V HN 0.984 nan 8.190 nan 0.000 0.475 354 G N 3.501 112.343 108.800 0.069 0.000 2.588 354 G HA2 0.581 4.540 3.960 -0.000 0.000 0.278 354 G HA3 0.581 4.540 3.960 -0.000 0.000 0.278 354 G C -0.097 174.786 174.900 -0.029 0.000 1.307 354 G CA 0.385 45.488 45.100 0.005 0.000 1.016 354 G HN 1.182 nan 8.290 nan 0.000 0.503 355 S N -1.143 114.512 115.700 -0.074 0.000 2.597 355 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 355 S C -2.537 171.988 174.600 -0.125 0.000 1.132 355 S CA -0.469 57.678 58.200 -0.088 0.000 0.835 355 S CB 1.966 65.120 63.200 -0.076 0.000 1.092 355 S HN 0.286 nan 8.310 nan 0.000 0.457 356 P HA 0.114 nan 4.420 nan 0.000 0.224 356 P C 0.090 177.307 177.300 -0.139 0.000 1.157 356 P CA 0.294 63.299 63.100 -0.157 0.000 0.799 356 P CB -0.176 31.429 31.700 -0.158 0.000 0.809 357 R N 0.971 121.399 120.500 -0.119 0.000 2.523 357 R HA 0.167 4.507 4.340 -0.000 0.000 0.281 357 R C 0.610 176.836 176.300 -0.123 0.000 0.969 357 R CA 0.035 56.068 56.100 -0.111 0.000 1.093 357 R CB -0.283 29.955 30.300 -0.103 0.000 0.917 357 R HN 0.075 nan 8.270 nan 0.000 0.408 358 A N 4.784 127.538 122.820 -0.110 0.000 2.535 358 A HA -0.009 4.311 4.320 -0.000 0.000 0.290 358 A C -0.183 177.327 177.584 -0.124 0.000 1.270 358 A CA -0.250 51.723 52.037 -0.106 0.000 0.937 358 A CB -0.360 18.589 19.000 -0.085 0.000 1.096 358 A HN 0.889 nan 8.150 nan 0.000 0.534 359 N N 0.548 119.155 118.700 -0.155 0.000 2.753 359 N HA -0.150 4.590 4.740 -0.000 0.000 0.252 359 N C 0.266 175.554 175.510 -0.370 0.000 1.071 359 N CA 1.181 54.093 53.050 -0.229 0.000 0.690 359 N CB -1.905 36.483 38.487 -0.164 0.000 0.906 359 N HN 1.077 nan 8.380 nan 0.000 0.552 360 S N -0.182 115.333 115.700 -0.309 0.000 2.661 360 S HA 0.406 4.876 4.470 -0.000 0.000 0.265 360 S C 0.022 174.347 174.600 -0.459 0.000 1.225 360 S CA -0.407 57.596 58.200 -0.327 0.000 0.986 360 S CB 1.454 64.552 63.200 -0.170 0.000 1.008 360 S HN 0.325 nan 8.310 nan 0.000 0.565 361 H N 0.013 118.991 119.070 -0.155 0.000 2.646 361 H HA 0.663 5.219 4.556 -0.000 0.000 0.328 361 H C 0.399 175.591 175.328 -0.226 0.000 0.998 361 H CA -0.260 55.662 56.048 -0.210 0.000 1.225 361 H CB 0.988 30.554 29.762 -0.326 0.000 1.457 361 H HN 1.137 nan 8.280 nan 0.000 0.505 362 G N 0.876 109.642 108.800 -0.058 0.000 2.337 362 G HA2 0.389 4.349 3.960 -0.000 0.000 0.310 362 G HA3 0.389 4.349 3.960 -0.000 0.000 0.310 362 G C -0.103 174.804 174.900 0.012 0.000 1.534 362 G CA 0.117 45.191 45.100 -0.043 0.000 0.982 362 G HN 0.946 nan 8.290 nan 0.000 0.672 363 G N -1.558 107.290 108.800 0.079 0.000 2.645 363 G HA2 0.285 4.245 3.960 -0.000 0.000 0.239 363 G HA3 0.285 4.245 3.960 -0.000 0.000 0.239 363 G C 0.793 175.700 174.900 0.011 0.000 1.331 363 G CA 0.681 45.819 45.100 0.064 0.000 0.890 363 G HN 2.440 nan 8.290 nan 0.000 0.572 364 V N -2.502 117.377 119.914 -0.058 0.000 2.843 364 V HA 0.331 4.450 4.120 -0.000 0.000 0.305 364 V C 1.330 177.400 176.094 -0.040 0.000 1.120 364 V CA 0.054 62.303 62.300 -0.083 0.000 1.254 364 V CB -0.663 31.044 31.823 -0.194 0.000 0.901 364 V HN 2.528 nan 8.190 nan 0.000 0.503 365 c N 3.958 122.557 118.600 -0.001 0.000 0.326 365 c HA -0.048 4.522 4.570 -0.000 0.000 0.051 365 c C -1.683 172.421 174.090 0.023 0.000 0.198 365 c CA -0.483 55.849 56.329 0.006 0.000 0.847 365 c CB -1.891 40.607 42.510 -0.021 0.000 3.166 365 c HN 1.161 nan 8.230 nan 0.000 1.095 366 P HA 0.464 nan 4.420 nan 0.000 0.276 366 P C -0.800 176.609 177.300 0.182 0.000 1.230 366 P CA 0.250 63.408 63.100 0.097 0.000 0.776 366 P CB 0.914 32.548 31.700 -0.110 0.000 0.888 367 K N 2.299 122.886 120.400 0.312 0.000 2.687 367 K HA 0.598 4.918 4.320 -0.000 0.000 0.249 367 K C -0.810 175.956 176.600 0.277 0.000 0.994 367 K CA -0.659 55.781 56.287 0.256 0.000 0.913 367 K CB 0.856 33.428 32.500 0.120 0.000 1.202 367 K HN 0.425 nan 8.250 nan 0.000 0.460 368 A N 3.365 126.297 122.820 0.187 0.000 2.565 368 A HA 0.165 4.484 4.320 -0.000 0.000 0.237 368 A C -1.143 176.385 177.584 -0.092 0.000 1.053 368 A CA 0.414 52.306 52.037 -0.242 0.000 0.755 368 A CB -0.139 18.772 19.000 -0.148 0.000 0.980 368 A HN 0.699 nan 8.150 nan 0.000 0.506 369 Y N 2.488 122.498 120.300 -0.483 0.000 2.326 369 Y HA 0.436 4.986 4.550 -0.000 0.000 0.329 369 Y C -0.972 174.735 175.900 -0.321 0.000 0.973 369 Y CA -1.501 56.278 58.100 -0.536 0.000 1.162 369 Y CB 0.933 38.943 38.460 -0.750 0.000 1.147 369 Y HN 0.656 nan 8.280 nan 0.000 0.456 370 Y N 5.136 125.007 120.300 -0.716 0.000 2.480 370 Y HA 0.297 4.847 4.550 -0.000 0.000 0.341 370 Y C 0.393 175.791 175.900 -0.837 0.000 1.031 370 Y CA 0.283 58.029 58.100 -0.590 0.000 1.295 370 Y CB 0.558 38.801 38.460 -0.362 0.000 1.162 370 Y HN 0.640 nan 8.280 nan 0.000 0.523 371 S N 8.568 123.659 115.700 -1.015 0.000 2.481 371 S HA 0.196 4.666 4.470 -0.000 0.000 0.276 371 S C -1.574 172.631 174.600 -0.659 0.000 1.247 371 S CA -1.431 56.345 58.200 -0.707 0.000 1.053 371 S CB 0.721 63.736 63.200 -0.308 0.000 0.925 371 S HN 0.660 nan 8.310 nan 0.000 0.491 372 P HA -0.090 nan 4.420 nan 0.000 0.214 372 P C 1.450 178.660 177.300 -0.150 0.000 1.162 372 P CA 0.828 63.813 63.100 -0.191 0.000 0.879 372 P CB -0.014 31.640 31.700 -0.078 0.000 0.786 373 V N -0.164 119.680 119.914 -0.118 0.000 2.453 373 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 373 V C 2.585 178.608 176.094 -0.118 0.000 1.048 373 V CA 2.355 64.597 62.300 -0.095 0.000 1.049 373 V CB -1.860 29.919 31.823 -0.074 0.000 0.672 373 V HN 0.184 nan 8.190 nan 0.000 0.457 374 G N -0.993 107.738 108.800 -0.114 0.000 2.464 374 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 374 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 374 G C 0.844 175.763 174.900 0.032 0.000 1.138 374 G CA 0.342 45.471 45.100 0.048 0.000 0.793 374 G HN 0.380 nan 8.290 nan 0.000 0.539 375 K N -0.393 119.860 120.400 -0.246 0.000 3.117 375 K HA -0.180 4.139 4.320 -0.000 0.000 0.269 375 K C 0.232 176.670 176.600 -0.270 0.000 1.098 375 K CA 1.640 57.751 56.287 -0.294 0.000 0.785 375 K CB -2.142 30.337 32.500 -0.034 0.000 1.242 375 K HN 0.828 nan 8.250 nan 0.000 0.491 376 K N -1.780 118.332 120.400 -0.480 0.000 2.617 376 K HA 0.393 4.712 4.320 -0.000 0.000 0.293 376 K C -0.955 175.448 176.600 -0.329 0.000 1.034 376 K CA -1.076 55.070 56.287 -0.236 0.000 0.884 376 K CB 0.837 33.232 32.500 -0.174 0.000 1.541 376 K HN -0.183 nan 8.250 nan 0.000 0.409 377 N N 1.195 119.800 118.700 -0.159 0.000 2.513 377 N HA 0.336 5.076 4.740 -0.000 0.000 0.268 377 N C -0.289 174.992 175.510 -0.382 0.000 1.180 377 N CA -0.185 52.706 53.050 -0.266 0.000 0.948 377 N CB 0.398 38.763 38.487 -0.204 0.000 1.083 377 N HN 0.582 nan 8.380 nan 0.000 0.455 378 I N -1.373 118.912 120.570 -0.475 0.000 3.042 378 I HA 0.561 4.731 4.170 -0.000 0.000 0.310 378 I C -1.393 174.371 176.117 -0.587 0.000 1.117 378 I CA -0.972 60.104 61.300 -0.372 0.000 1.003 378 I CB 1.819 39.731 38.000 -0.146 0.000 1.228 378 I HN 0.203 nan 8.210 nan 0.000 0.443 379 Y N 3.182 123.420 120.300 -0.103 0.000 2.376 379 Y HA 0.525 5.074 4.550 -0.000 0.000 0.340 379 Y C 0.208 176.020 175.900 -0.146 0.000 0.965 379 Y CA -0.744 57.300 58.100 -0.093 0.000 1.078 379 Y CB 2.155 40.565 38.460 -0.083 0.000 1.193 379 Y HN 0.400 nan 8.280 nan 0.000 0.452 380 L N 3.561 124.726 121.223 -0.097 0.000 2.848 380 L HA 0.159 4.499 4.340 -0.000 0.000 0.240 380 L C 0.340 177.177 176.870 -0.055 0.000 1.232 380 L CA -0.084 54.553 54.840 -0.338 0.000 1.031 380 L CB -0.299 41.322 42.059 -0.728 0.000 1.338 380 L HN 0.645 nan 8.230 nan 0.000 0.509 381 N N 0.110 118.848 118.700 0.063 0.000 2.994 381 N HA 0.031 4.770 4.740 -0.000 0.000 0.306 381 N C -0.203 175.398 175.510 0.152 0.000 1.348 381 N CA -0.139 52.972 53.050 0.101 0.000 1.109 381 N CB 0.276 38.804 38.487 0.068 0.000 1.415 381 N HN 0.203 nan 8.380 nan 0.000 0.529 382 S N -1.905 113.942 115.700 0.244 0.000 2.627 382 S HA 0.955 5.425 4.470 -0.000 0.000 0.283 382 S C -0.165 174.576 174.600 0.236 0.000 1.127 382 S CA -0.565 57.800 58.200 0.274 0.000 0.863 382 S CB 2.313 65.690 63.200 0.295 0.000 1.121 382 S HN 0.485 nan 8.310 nan 0.000 0.479 383 G N -0.135 108.709 108.800 0.073 0.000 2.559 383 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 383 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 383 G C -1.844 172.607 174.900 -0.748 0.000 1.424 383 G CA -0.432 44.587 45.100 -0.134 0.000 0.786 383 G HN 1.627 nan 8.290 nan 0.000 0.485 384 L N -2.696 118.114 121.223 -0.688 0.000 2.518 384 L HA 0.962 5.301 4.340 -0.000 0.000 0.257 384 L C -0.654 176.005 176.870 -0.353 0.000 0.980 384 L CA -0.755 53.568 54.840 -0.862 0.000 0.837 384 L CB 1.906 43.642 42.059 -0.538 0.000 1.410 384 L HN 0.481 nan 8.230 nan 0.000 0.410 385 T N 0.883 115.267 114.554 -0.283 0.000 2.848 385 T HA 0.629 4.978 4.350 -0.000 0.000 0.285 385 T C -0.818 173.954 174.700 0.120 0.000 0.995 385 T CA -0.493 61.626 62.100 0.031 0.000 0.970 385 T CB 1.582 70.505 68.868 0.092 0.000 0.976 385 T HN 0.800 nan 8.240 nan 0.000 0.441 386 S N 1.228 117.055 115.700 0.211 0.000 2.472 386 S HA 0.483 4.953 4.470 -0.000 0.000 0.303 386 S C 1.095 175.801 174.600 0.177 0.000 1.099 386 S CA -0.601 57.691 58.200 0.153 0.000 1.077 386 S CB 0.834 64.004 63.200 -0.050 0.000 1.031 386 S HN 0.824 nan 8.310 nan 0.000 0.487 387 T N 1.077 115.779 114.554 0.246 0.000 3.163 387 T HA 0.321 4.670 4.350 -0.000 0.000 0.252 387 T C 0.261 174.985 174.700 0.039 0.000 1.056 387 T CA -0.229 62.022 62.100 0.253 0.000 0.947 387 T CB -0.249 68.864 68.868 0.407 0.000 1.016 387 T HN 0.500 nan 8.240 nan 0.000 0.554 388 K N 1.173 121.373 120.400 -0.333 0.000 2.207 388 K HA 0.568 4.888 4.320 -0.000 0.000 0.255 388 K C -1.547 174.839 176.600 -0.357 0.000 0.941 388 K CA -0.776 55.119 56.287 -0.653 0.000 0.825 388 K CB 1.009 32.625 32.500 -1.473 0.000 1.119 388 K HN 0.102 nan 8.250 nan 0.000 0.430 389 N N 2.425 120.982 118.700 -0.237 0.000 2.521 389 N HA 0.180 4.920 4.740 -0.000 0.000 0.269 389 N C -1.802 173.667 175.510 -0.068 0.000 1.079 389 N CA -0.293 52.645 53.050 -0.188 0.000 0.980 389 N CB 0.473 38.928 38.487 -0.052 0.000 1.667 389 N HN 0.629 nan 8.380 nan 0.000 0.498 390 Y N 1.956 122.211 120.300 -0.074 0.000 3.037 390 Y HA -0.180 4.369 4.550 -0.000 0.000 0.204 390 Y C 1.537 177.399 175.900 -0.064 0.000 1.275 390 Y CA 1.712 59.779 58.100 -0.054 0.000 1.066 390 Y CB -1.571 36.872 38.460 -0.028 0.000 1.305 390 Y HN 0.966 nan 8.280 nan 0.000 0.499 391 G N -0.737 108.047 108.800 -0.027 0.000 2.184 391 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 391 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 391 G C 0.217 175.100 174.900 -0.029 0.000 0.975 391 G CA 0.614 45.693 45.100 -0.035 0.000 0.642 391 G HN 0.810 nan 8.290 nan 0.000 0.536 392 K N -0.866 119.519 120.400 -0.024 0.000 2.533 392 K HA 0.662 4.981 4.320 -0.000 0.000 0.272 392 K C -0.520 176.099 176.600 0.032 0.000 0.985 392 K CA -0.681 55.620 56.287 0.024 0.000 0.876 392 K CB 0.857 33.387 32.500 0.049 0.000 1.452 392 K HN 0.006 nan 8.250 nan 0.000 0.439 393 T N 2.265 116.902 114.554 0.138 0.000 2.930 393 T HA 0.175 4.525 4.350 -0.000 0.000 0.306 393 T C 0.847 175.619 174.700 0.120 0.000 1.045 393 T CA -0.490 61.727 62.100 0.195 0.000 1.134 393 T CB -0.120 68.867 68.868 0.198 0.000 0.961 393 T HN 0.532 nan 8.240 nan 0.000 0.545 394 I N 0.611 121.255 120.570 0.124 0.000 3.079 394 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 394 I C 0.306 176.503 176.117 0.132 0.000 1.094 394 I CA -1.109 60.261 61.300 0.117 0.000 1.295 394 I CB 0.281 38.353 38.000 0.120 0.000 1.443 394 I HN 0.425 nan 8.210 nan 0.000 0.607 395 L N 2.076 123.367 121.223 0.112 0.000 2.483 395 L HA 0.030 4.370 4.340 -0.000 0.000 0.275 395 L C 1.997 178.952 176.870 0.142 0.000 1.220 395 L CA 0.233 55.139 54.840 0.109 0.000 0.833 395 L CB 0.660 42.767 42.059 0.079 0.000 1.102 395 L HN 0.911 nan 8.230 nan 0.000 0.490 396 T N -1.054 113.584 114.554 0.140 0.000 2.915 396 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 396 T C 1.576 176.338 174.700 0.103 0.000 1.071 396 T CA 1.276 63.468 62.100 0.153 0.000 1.132 396 T CB -0.099 68.831 68.868 0.103 0.000 0.878 396 T HN 0.750 nan 8.240 nan 0.000 0.479 397 K N 0.814 121.259 120.400 0.075 0.000 2.148 397 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 397 K C 2.135 178.781 176.600 0.077 0.000 1.050 397 K CA 1.394 57.716 56.287 0.058 0.000 0.942 397 K CB -0.208 32.315 32.500 0.037 0.000 0.724 397 K HN 0.435 nan 8.250 nan 0.000 0.446 398 E N 1.085 121.341 120.200 0.093 0.000 2.072 398 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 398 E C 2.210 178.891 176.600 0.135 0.000 0.982 398 E CA 0.987 57.447 56.400 0.100 0.000 0.803 398 E CB -0.158 29.601 29.700 0.098 0.000 0.755 398 E HN 0.484 nan 8.360 nan 0.000 0.453 399 A N 1.897 124.826 122.820 0.181 0.000 1.892 399 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 399 A C 1.675 179.398 177.584 0.232 0.000 1.188 399 A CA 2.052 54.240 52.037 0.252 0.000 0.631 399 A CB -0.575 18.640 19.000 0.360 0.000 0.822 399 A HN 0.126 nan 8.150 nan 0.000 0.447 400 D N 0.063 120.565 120.400 0.170 0.000 2.123 400 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 400 D C 1.853 178.237 176.300 0.140 0.000 0.992 400 D CA 1.182 55.267 54.000 0.141 0.000 0.833 400 D CB -0.384 40.466 40.800 0.084 0.000 0.954 400 D HN 0.487 nan 8.370 nan 0.000 0.455 401 L N 0.165 121.458 121.223 0.117 0.000 2.217 401 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 401 L C 2.413 179.368 176.870 0.143 0.000 1.107 401 L CA 0.235 55.136 54.840 0.103 0.000 0.783 401 L CB -0.136 41.962 42.059 0.065 0.000 0.919 401 L HN -0.057 nan 8.230 nan 0.000 0.442 402 V N -0.311 119.693 119.914 0.150 0.000 2.261 402 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 402 V C 2.571 178.795 176.094 0.218 0.000 1.047 402 V CA 2.444 64.842 62.300 0.162 0.000 1.015 402 V CB -0.843 31.081 31.823 0.168 0.000 0.642 402 V HN 0.460 nan 8.190 nan 0.000 0.446 403 T N -0.344 114.332 114.554 0.205 0.000 2.684 403 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 403 T C 1.951 176.753 174.700 0.169 0.000 1.036 403 T CA 2.161 64.341 62.100 0.133 0.000 1.148 403 T CB -0.539 68.411 68.868 0.135 0.000 0.863 403 T HN 0.560 nan 8.240 nan 0.000 0.436 404 T N 0.633 115.319 114.554 0.221 0.000 2.699 404 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 404 T C 1.765 176.655 174.700 0.317 0.000 1.036 404 T CA 1.956 64.239 62.100 0.305 0.000 1.147 404 T CB -0.485 68.481 68.868 0.163 0.000 0.862 404 T HN 0.646 nan 8.240 nan 0.000 0.446 405 H N 0.997 120.149 119.070 0.138 0.000 2.357 405 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 405 H C 2.294 177.701 175.328 0.133 0.000 1.082 405 H CA 1.473 57.583 56.048 0.103 0.000 1.342 405 H CB 0.129 29.944 29.762 0.087 0.000 1.389 405 H HN 0.171 nan 8.280 nan 0.000 0.511 406 E N 0.303 120.721 120.200 0.363 0.000 2.072 406 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 406 E C 2.244 179.033 176.600 0.314 0.000 0.982 406 E CA 0.358 56.987 56.400 0.382 0.000 0.803 406 E CB -0.246 29.695 29.700 0.403 0.000 0.755 406 E HN 0.388 nan 8.360 nan 0.000 0.453 407 L N 0.729 122.111 121.223 0.265 0.000 2.191 407 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 407 L C 2.265 179.377 176.870 0.403 0.000 1.103 407 L CA 1.573 56.580 54.840 0.278 0.000 0.769 407 L CB -1.513 40.613 42.059 0.111 0.000 0.908 407 L HN 0.152 nan 8.230 nan 0.000 0.438 408 G N -1.770 107.256 108.800 0.377 0.000 2.402 408 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.216 408 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.216 408 G C 1.532 176.530 174.900 0.163 0.000 1.162 408 G CA 0.426 45.738 45.100 0.353 0.000 0.777 408 G HN 0.396 nan 8.290 nan 0.000 0.539 409 H N 0.764 119.920 119.070 0.144 0.000 2.321 409 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 409 H C 2.614 178.020 175.328 0.131 0.000 1.087 409 H CA 1.399 57.495 56.048 0.081 0.000 1.319 409 H CB -0.541 29.246 29.762 0.041 0.000 1.379 409 H HN 0.429 nan 8.280 nan 0.000 0.501 410 N N -0.047 118.861 118.700 0.346 0.000 2.137 410 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 410 N C 1.271 176.896 175.510 0.191 0.000 1.017 410 N CA 0.821 54.024 53.050 0.255 0.000 0.859 410 N CB -0.194 38.453 38.487 0.267 0.000 1.002 410 N HN 0.101 nan 8.380 nan 0.000 0.428 411 F N -0.453 119.538 119.950 0.069 0.000 2.748 411 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 411 F C 1.853 177.608 175.800 -0.075 0.000 1.154 411 F CA 0.739 58.732 58.000 -0.011 0.000 1.446 411 F CB 0.298 39.274 39.000 -0.039 0.000 1.112 411 F HN 0.130 nan 8.300 nan 0.000 0.584 412 G N -0.869 108.003 108.800 0.119 0.000 2.260 412 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.179 412 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.179 412 G C 0.267 175.201 174.900 0.056 0.000 1.002 412 G CA -0.335 44.790 45.100 0.041 0.000 0.677 412 G HN 0.513 nan 8.290 nan 0.000 0.486 413 A N 0.422 123.292 122.820 0.084 0.000 2.340 413 A HA 0.718 5.038 4.320 -0.000 0.000 0.268 413 A C 0.445 178.103 177.584 0.124 0.000 1.100 413 A CA -0.071 52.012 52.037 0.077 0.000 0.803 413 A CB 0.634 19.679 19.000 0.076 0.000 1.043 413 A HN 0.240 nan 8.150 nan 0.000 0.488 414 E N 0.157 120.412 120.200 0.092 0.000 2.302 414 E HA 0.251 4.600 4.350 -0.000 0.000 0.255 414 E C -0.514 176.129 176.600 0.071 0.000 1.099 414 E CA -0.497 55.945 56.400 0.071 0.000 0.929 414 E CB 0.290 30.009 29.700 0.032 0.000 1.203 414 E HN 0.780 nan 8.360 nan 0.000 0.459 415 H N 0.374 119.551 119.070 0.179 0.000 2.852 415 H HA 0.014 4.569 4.556 -0.000 0.000 0.362 415 H C -0.270 175.114 175.328 0.094 0.000 1.122 415 H CA -0.104 56.017 56.048 0.121 0.000 1.419 415 H CB 0.499 30.306 29.762 0.076 0.000 1.401 415 H HN 0.113 nan 8.280 nan 0.000 0.609 416 D N 4.197 124.758 120.400 0.267 0.000 2.351 416 D HA 0.066 4.705 4.640 -0.000 0.000 0.251 416 D C -2.052 174.357 176.300 0.181 0.000 1.137 416 D CA -1.128 53.012 54.000 0.233 0.000 0.879 416 D CB 1.022 42.021 40.800 0.331 0.000 1.181 416 D HN 0.377 nan 8.370 nan 0.000 0.448 417 P HA 0.213 nan 4.420 nan 0.000 0.281 417 P C -0.548 176.844 177.300 0.153 0.000 1.249 417 P CA -0.534 62.638 63.100 0.120 0.000 0.810 417 P CB 1.294 33.052 31.700 0.098 0.000 1.008 418 D N 0.226 120.704 120.400 0.131 0.000 2.253 418 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 418 D C 1.050 177.406 176.300 0.093 0.000 1.049 418 D CA 0.406 54.493 54.000 0.145 0.000 0.929 418 D CB 0.637 41.523 40.800 0.142 0.000 1.176 418 D HN 0.666 nan 8.370 nan 0.000 0.437 419 G N 1.292 110.141 108.800 0.081 0.000 2.325 419 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.248 419 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.248 419 G C 0.143 175.082 174.900 0.065 0.000 1.108 419 G CA -0.073 45.063 45.100 0.060 0.000 0.881 419 G HN 0.495 nan 8.290 nan 0.000 0.494 420 K N -1.262 119.184 120.400 0.075 0.000 2.265 420 K HA 0.414 4.734 4.320 -0.000 0.000 0.320 420 K C 1.121 177.777 176.600 0.093 0.000 1.661 420 K CA 0.209 56.544 56.287 0.080 0.000 0.952 420 K CB -0.492 32.060 32.500 0.087 0.000 1.415 420 K HN 0.799 nan 8.250 nan 0.000 0.449 421 A N 1.740 124.602 122.820 0.070 0.000 1.972 421 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 421 A C 1.587 179.219 177.584 0.081 0.000 1.169 421 A CA 1.774 53.847 52.037 0.061 0.000 0.635 421 A CB -0.264 18.759 19.000 0.039 0.000 0.810 421 A HN 0.742 nan 8.150 nan 0.000 0.446 422 E N -1.014 119.237 120.200 0.086 0.000 2.110 422 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 422 E C 1.507 178.205 176.600 0.162 0.000 0.988 422 E CA 1.351 57.813 56.400 0.103 0.000 0.804 422 E CB -0.481 29.259 29.700 0.067 0.000 0.745 422 E HN 0.553 nan 8.360 nan 0.000 0.458 423 c N 0.162 118.854 118.600 0.154 0.000 2.791 423 c HA 0.546 5.116 4.570 -0.000 0.000 0.270 423 c C 1.102 175.386 174.090 0.324 0.000 1.257 423 c CA 0.024 56.469 56.329 0.193 0.000 1.699 423 c CB -0.645 41.937 42.510 0.119 0.000 1.904 423 c HN 0.437 nan 8.230 nan 0.000 0.603 424 A N 0.950 123.911 122.820 0.236 0.000 3.415 424 A HA 0.491 4.811 4.320 -0.000 0.000 0.244 424 A C -2.897 174.677 177.584 -0.016 0.000 0.988 424 A CA -0.568 51.546 52.037 0.128 0.000 0.991 424 A CB -0.076 19.043 19.000 0.198 0.000 1.240 424 A HN 0.200 nan 8.150 nan 0.000 0.541 425 P HA 0.073 nan 4.420 nan 0.000 0.268 425 P C 0.005 177.213 177.300 -0.154 0.000 1.208 425 P CA 0.012 63.066 63.100 -0.077 0.000 0.777 425 P CB 0.558 32.205 31.700 -0.089 0.000 0.875 426 N N 1.067 119.696 118.700 -0.118 0.000 2.326 426 N HA 0.001 4.740 4.740 -0.000 0.000 0.239 426 N C 1.887 177.290 175.510 -0.178 0.000 1.301 426 N CA 0.280 53.245 53.050 -0.141 0.000 0.909 426 N CB -0.121 38.313 38.487 -0.088 0.000 1.156 426 N HN 0.509 nan 8.380 nan 0.000 0.462 427 E N 0.607 120.685 120.200 -0.205 0.000 2.147 427 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 427 E C 0.969 177.525 176.600 -0.074 0.000 1.005 427 E CA 1.909 58.167 56.400 -0.237 0.000 0.810 427 E CB -0.591 29.001 29.700 -0.180 0.000 0.736 427 E HN 0.583 nan 8.360 nan 0.000 0.460 428 D N -0.053 120.316 120.400 -0.052 0.000 2.224 428 D HA -0.069 4.570 4.640 -0.000 0.000 0.205 428 D C 1.448 177.732 176.300 -0.026 0.000 0.965 428 D CA 0.946 54.933 54.000 -0.021 0.000 0.852 428 D CB -0.025 40.761 40.800 -0.024 0.000 0.947 428 D HN 0.588 nan 8.370 nan 0.000 0.494 429 Q N -0.408 119.362 119.800 -0.051 0.000 2.211 429 Q HA 0.378 4.718 4.340 -0.000 0.000 0.231 429 Q C 0.639 176.592 176.000 -0.079 0.000 0.865 429 Q CA 0.048 55.822 55.803 -0.049 0.000 0.997 429 Q CB 1.170 29.884 28.738 -0.039 0.000 1.101 429 Q HN 0.280 nan 8.270 nan 0.000 0.468 430 G N -0.368 108.386 108.800 -0.076 0.000 2.218 430 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 430 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 430 G C 0.497 175.301 174.900 -0.161 0.000 0.994 430 G CA -0.290 44.751 45.100 -0.097 0.000 0.637 430 G HN 0.817 nan 8.290 nan 0.000 0.505 431 G N -0.141 108.513 108.800 -0.242 0.000 2.725 431 G HA2 0.114 4.074 3.960 -0.000 0.000 0.220 431 G HA3 0.114 4.074 3.960 -0.000 0.000 0.220 431 G C -0.116 174.535 174.900 -0.416 0.000 1.357 431 G CA 0.124 44.998 45.100 -0.378 0.000 0.866 431 G HN 0.860 nan 8.290 nan 0.000 0.548 432 K N -0.504 119.646 120.400 -0.416 0.000 2.168 432 K HA 0.425 4.745 4.320 -0.000 0.000 0.258 432 K C -0.044 176.368 176.600 -0.314 0.000 1.010 432 K CA -0.091 55.963 56.287 -0.387 0.000 0.929 432 K CB 0.471 32.667 32.500 -0.507 0.000 0.998 432 K HN 0.421 nan 8.250 nan 0.000 0.479 433 Y N -0.438 119.843 120.300 -0.032 0.000 2.326 433 Y HA -0.007 4.542 4.550 -0.000 0.000 0.324 433 Y C 1.688 177.595 175.900 0.013 0.000 1.291 433 Y CA -0.137 57.955 58.100 -0.013 0.000 1.348 433 Y CB 0.646 39.119 38.460 0.021 0.000 1.294 433 Y HN 0.321 nan 8.280 nan 0.000 0.525 434 V N 1.680 121.642 119.914 0.081 0.000 2.867 434 V HA -0.215 3.904 4.120 -0.000 0.000 0.260 434 V C 1.344 177.568 176.094 0.217 0.000 1.099 434 V CA 1.664 63.969 62.300 0.009 0.000 1.122 434 V CB -0.370 31.279 31.823 -0.291 0.000 0.708 434 V HN 0.706 nan 8.190 nan 0.000 0.490 435 M N -1.072 118.654 119.600 0.210 0.000 2.494 435 M HA 0.193 4.673 4.480 -0.000 0.000 0.232 435 M C 0.308 176.845 176.300 0.395 0.000 1.137 435 M CA -0.570 54.873 55.300 0.238 0.000 1.012 435 M CB -1.051 31.629 32.600 0.134 0.000 1.567 435 M HN 0.366 nan 8.290 nan 0.000 0.486 436 Y N 3.665 124.101 120.300 0.226 0.000 2.511 436 Y HA 0.077 4.627 4.550 -0.000 0.000 0.332 436 Y C -1.223 174.701 175.900 0.041 0.000 1.177 436 Y CA -1.159 57.014 58.100 0.121 0.000 1.422 436 Y CB 0.636 39.130 38.460 0.057 0.000 1.271 436 Y HN 0.093 nan 8.280 nan 0.000 0.550 437 P HA -0.083 nan 4.420 nan 0.000 0.223 437 P C -0.234 176.860 177.300 -0.342 0.000 1.151 437 P CA 1.355 64.038 63.100 -0.694 0.000 0.787 437 P CB 0.333 31.490 31.700 -0.906 0.000 0.788 438 I N 0.550 121.017 120.570 -0.171 0.000 2.304 438 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 438 I C 0.602 176.778 176.117 0.099 0.000 1.018 438 I CA -1.258 60.062 61.300 0.034 0.000 1.260 438 I CB 1.260 39.354 38.000 0.157 0.000 1.390 438 I HN -0.152 nan 8.210 nan 0.000 0.475 439 A N 7.081 129.903 122.820 0.005 0.000 2.561 439 A HA 0.247 4.566 4.320 -0.000 0.000 0.251 439 A C 0.427 178.033 177.584 0.036 0.000 1.062 439 A CA -0.325 51.702 52.037 -0.015 0.000 0.761 439 A CB -0.293 18.698 19.000 -0.015 0.000 0.986 439 A HN 0.664 nan 8.150 nan 0.000 0.510 440 V N 2.409 122.348 119.914 0.041 0.000 2.843 440 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 440 V C 1.344 177.459 176.094 0.034 0.000 1.065 440 V CA 0.368 62.685 62.300 0.028 0.000 1.116 440 V CB 0.533 32.364 31.823 0.013 0.000 0.968 440 V HN 1.304 nan 8.190 nan 0.000 0.487 441 S N 1.782 117.508 115.700 0.044 0.000 2.402 441 S HA 0.153 4.623 4.470 -0.000 0.000 0.229 441 S C 1.726 176.354 174.600 0.047 0.000 1.021 441 S CA 1.069 59.301 58.200 0.055 0.000 0.974 441 S CB -0.439 62.807 63.200 0.076 0.000 0.800 441 S HN 2.666 nan 8.310 nan 0.000 0.484 442 G N 1.052 109.879 108.800 0.045 0.000 2.175 442 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 442 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 442 G C 0.366 175.267 174.900 0.003 0.000 0.982 442 G CA 0.373 45.487 45.100 0.022 0.000 0.641 442 G HN 0.530 nan 8.290 nan 0.000 0.527 443 D N 0.297 120.702 120.400 0.007 0.000 2.317 443 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 443 D C 0.908 177.053 176.300 -0.258 0.000 0.966 443 D CA 0.724 54.653 54.000 -0.119 0.000 0.876 443 D CB -0.005 40.677 40.800 -0.197 0.000 0.927 443 D HN 0.669 nan 8.370 nan 0.000 0.519 444 H N 0.038 119.065 119.070 -0.071 0.000 2.529 444 H HA 0.157 4.712 4.556 -0.000 0.000 0.348 444 H C 0.782 176.047 175.328 -0.106 0.000 1.152 444 H CA -0.438 55.555 56.048 -0.092 0.000 1.202 444 H CB 2.303 31.994 29.762 -0.117 0.000 1.562 444 H HN -0.142 nan 8.280 nan 0.000 0.515 445 E N 1.674 121.873 120.200 -0.001 0.000 2.114 445 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 445 E C 1.035 177.587 176.600 -0.080 0.000 1.008 445 E CA 1.572 57.946 56.400 -0.043 0.000 0.810 445 E CB 0.186 29.861 29.700 -0.042 0.000 0.739 445 E HN 0.460 nan 8.360 nan 0.000 0.456 446 N N 0.030 118.627 118.700 -0.171 0.000 2.457 446 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 446 N C 0.882 176.257 175.510 -0.224 0.000 1.050 446 N CA 0.623 53.465 53.050 -0.347 0.000 0.906 446 N CB -0.254 37.718 38.487 -0.859 0.000 0.968 446 N HN 0.328 nan 8.380 nan 0.000 0.445 447 N N 0.796 119.418 118.700 -0.129 0.000 2.149 447 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 447 N C 0.533 176.004 175.510 -0.066 0.000 1.019 447 N CA 0.899 53.904 53.050 -0.075 0.000 0.857 447 N CB 0.022 38.496 38.487 -0.022 0.000 0.997 447 N HN 0.232 nan 8.380 nan 0.000 0.426 448 K N 0.071 120.432 120.400 -0.065 0.000 2.500 448 K HA 0.254 4.574 4.320 -0.000 0.000 0.206 448 K C -0.219 176.309 176.600 -0.119 0.000 1.034 448 K CA 0.114 56.349 56.287 -0.086 0.000 1.179 448 K CB 0.418 32.890 32.500 -0.048 0.000 0.884 448 K HN 0.149 nan 8.250 nan 0.000 0.493 449 M N -0.075 119.477 119.600 -0.080 0.000 2.690 449 M HA 0.403 4.882 4.480 -0.000 0.000 0.302 449 M C -0.865 175.404 176.300 -0.052 0.000 1.234 449 M CA -0.948 54.341 55.300 -0.018 0.000 0.853 449 M CB 1.566 34.269 32.600 0.171 0.000 1.748 449 M HN -0.173 nan 8.290 nan 0.000 0.469 450 F N 0.549 120.491 119.950 -0.012 0.000 2.404 450 F HA 0.359 4.886 4.527 -0.000 0.000 0.339 450 F C 1.031 176.621 175.800 -0.349 0.000 1.105 450 F CA -0.363 57.599 58.000 -0.063 0.000 1.087 450 F CB 1.450 40.425 39.000 -0.041 0.000 1.143 450 F HN 0.587 nan 8.300 nan 0.000 0.491 451 S N 2.191 117.662 115.700 -0.382 0.000 2.598 451 S HA -0.002 4.467 4.470 -0.000 0.000 0.256 451 S C 1.016 175.428 174.600 -0.313 0.000 1.350 451 S CA -0.613 57.080 58.200 -0.845 0.000 0.984 451 S CB 0.708 63.674 63.200 -0.390 0.000 0.930 451 S HN 0.665 nan 8.310 nan 0.000 0.577 452 Q N 0.086 119.717 119.800 -0.283 0.000 2.119 452 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 452 Q C 2.541 178.529 176.000 -0.020 0.000 0.972 452 Q CA 1.474 57.215 55.803 -0.104 0.000 0.847 452 Q CB -1.212 27.480 28.738 -0.077 0.000 0.903 452 Q HN 0.848 nan 8.270 nan 0.000 0.433 453 c N 0.321 118.915 118.600 -0.009 0.000 2.429 453 c HA -0.078 4.492 4.570 -0.000 0.000 0.277 453 c C 2.958 177.093 174.090 0.074 0.000 1.262 453 c CA 0.956 57.310 56.329 0.042 0.000 1.733 453 c CB -0.958 41.589 42.510 0.061 0.000 2.010 453 c HN 0.473 nan 8.230 nan 0.000 0.483 454 S N 0.970 116.733 115.700 0.105 0.000 2.355 454 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 454 S C 1.793 176.500 174.600 0.178 0.000 1.031 454 S CA 1.315 59.620 58.200 0.175 0.000 0.993 454 S CB -0.269 63.152 63.200 0.367 0.000 0.859 454 S HN 0.677 nan 8.310 nan 0.000 0.453 455 K N 1.297 121.821 120.400 0.207 0.000 2.148 455 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 455 K C 2.384 179.118 176.600 0.224 0.000 1.050 455 K CA 0.966 57.452 56.287 0.331 0.000 0.942 455 K CB -0.153 32.486 32.500 0.230 0.000 0.724 455 K HN 0.406 nan 8.250 nan 0.000 0.446 456 Q N 0.437 120.317 119.800 0.133 0.000 2.050 456 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 456 Q C 2.245 178.311 176.000 0.109 0.000 0.980 456 Q CA 1.751 57.625 55.803 0.118 0.000 0.840 456 Q CB -0.048 28.730 28.738 0.067 0.000 0.898 456 Q HN 0.227 nan 8.270 nan 0.000 0.424 457 S N 0.782 116.520 115.700 0.064 0.000 2.368 457 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 457 S C 1.986 176.564 174.600 -0.035 0.000 1.029 457 S CA 0.926 59.134 58.200 0.015 0.000 0.988 457 S CB -0.180 63.034 63.200 0.023 0.000 0.838 457 S HN 0.261 nan 8.310 nan 0.000 0.462 458 I N 0.227 120.760 120.570 -0.060 0.000 2.252 458 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 458 I C 2.325 178.289 176.117 -0.255 0.000 1.102 458 I CA 1.279 62.433 61.300 -0.243 0.000 1.385 458 I CB -0.385 37.247 38.000 -0.612 0.000 1.064 458 I HN 0.250 nan 8.210 nan 0.000 0.414 459 Y N 2.348 122.524 120.300 -0.208 0.000 2.081 459 Y HA -0.320 4.229 4.550 -0.000 0.000 0.280 459 Y C 2.438 178.194 175.900 -0.241 0.000 1.163 459 Y CA 1.696 59.692 58.100 -0.174 0.000 1.135 459 Y CB -0.354 38.068 38.460 -0.063 0.000 0.970 459 Y HN 0.007 nan 8.280 nan 0.000 0.498 460 K N -0.982 119.244 120.400 -0.291 0.000 2.057 460 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 460 K C 1.999 178.402 176.600 -0.328 0.000 1.049 460 K CA 1.914 57.984 56.287 -0.362 0.000 0.931 460 K CB -0.435 31.961 32.500 -0.173 0.000 0.714 460 K HN 0.316 nan 8.250 nan 0.000 0.440 461 T N 1.895 116.294 114.554 -0.258 0.000 2.708 461 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 461 T C 1.966 176.454 174.700 -0.354 0.000 1.037 461 T CA 1.079 63.023 62.100 -0.261 0.000 1.146 461 T CB -0.172 68.575 68.868 -0.202 0.000 0.865 461 T HN 0.135 nan 8.240 nan 0.000 0.435 462 I N 1.160 121.493 120.570 -0.395 0.000 2.226 462 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 462 I C 2.803 178.668 176.117 -0.420 0.000 1.100 462 I CA 1.484 62.484 61.300 -0.501 0.000 1.374 462 I CB -0.461 37.245 38.000 -0.489 0.000 1.057 462 I HN 0.414 nan 8.210 nan 0.000 0.413 463 E N 0.795 120.768 120.200 -0.378 0.000 2.085 463 E HA -0.292 4.057 4.350 -0.000 0.000 0.194 463 E C 2.232 178.672 176.600 -0.267 0.000 0.994 463 E CA 1.995 58.200 56.400 -0.326 0.000 0.801 463 E CB -0.089 29.232 29.700 -0.632 0.000 0.743 463 E HN 0.353 nan 8.360 nan 0.000 0.453 464 S N -0.587 114.934 115.700 -0.298 0.000 2.388 464 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 464 S C 1.845 176.290 174.600 -0.259 0.000 1.034 464 S CA 1.111 59.168 58.200 -0.239 0.000 0.963 464 S CB -0.007 63.064 63.200 -0.216 0.000 0.827 464 S HN 0.180 nan 8.310 nan 0.000 0.481 465 K N 1.071 121.259 120.400 -0.353 0.000 2.356 465 K HA 0.449 4.769 4.320 -0.000 0.000 0.195 465 K C 0.566 176.804 176.600 -0.604 0.000 1.037 465 K CA 0.417 56.464 56.287 -0.399 0.000 1.014 465 K CB 0.126 32.402 32.500 -0.372 0.000 0.815 465 K HN 0.426 nan 8.250 nan 0.000 0.507 466 A N 1.799 124.124 122.820 -0.825 0.000 2.567 466 A HA -0.104 4.216 4.320 -0.000 0.000 0.240 466 A C -0.194 177.194 177.584 -0.327 0.000 1.053 466 A CA 0.139 51.626 52.037 -0.915 0.000 0.755 466 A CB -0.270 18.460 19.000 -0.449 0.000 0.978 466 A HN 0.431 nan 8.150 nan 0.000 0.507 467 Q N 1.132 120.858 119.800 -0.123 0.000 2.345 467 Q HA -0.213 4.127 4.340 -0.000 0.000 0.292 467 Q C 0.897 176.868 176.000 -0.049 0.000 1.167 467 Q CA 1.416 57.214 55.803 -0.009 0.000 0.995 467 Q CB -0.463 28.313 28.738 0.063 0.000 1.125 467 Q HN 0.878 nan 8.270 nan 0.000 0.304 468 E N 0.152 120.308 120.200 -0.074 0.000 2.046 468 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 468 E C 1.260 177.851 176.600 -0.015 0.000 0.982 468 E CA 1.555 57.918 56.400 -0.061 0.000 0.800 468 E CB 0.148 29.792 29.700 -0.093 0.000 0.756 468 E HN 0.926 nan 8.360 nan 0.000 0.449 469 c N -1.621 116.990 118.600 0.019 0.000 4.095 469 c HA 0.395 4.965 4.570 -0.000 0.000 0.327 469 c C 0.195 174.435 174.090 0.250 0.000 1.811 469 c CA -0.887 55.504 56.329 0.104 0.000 1.785 469 c CB -0.794 41.770 42.510 0.091 0.000 3.120 469 c HN -0.087 nan 8.230 nan 0.000 0.621 470 F N 3.270 123.206 119.950 -0.024 0.000 2.418 470 F HA 0.576 5.103 4.527 -0.000 0.000 0.341 470 F C 0.837 176.645 175.800 0.014 0.000 1.120 470 F CA 0.181 58.185 58.000 0.007 0.000 1.232 470 F CB 0.443 39.476 39.000 0.056 0.000 1.175 470 F HN 0.377 nan 8.300 nan 0.000 0.569 471 Q N 0.216 120.106 119.800 0.150 0.000 2.962 471 Q HA 0.349 4.689 4.340 -0.000 0.000 0.282 471 Q C -0.859 175.174 176.000 0.056 0.000 1.058 471 Q CA -1.098 54.753 55.803 0.081 0.000 0.854 471 Q CB 1.387 30.147 28.738 0.036 0.000 1.441 471 Q HN 0.487 nan 8.270 nan 0.000 0.497 472 E N 1.522 121.739 120.200 0.029 0.000 2.344 472 E HA 0.063 4.413 4.350 -0.000 0.000 0.270 472 E C -0.598 176.001 176.600 -0.002 0.000 1.021 472 E CA -0.116 56.291 56.400 0.011 0.000 0.887 472 E CB 0.767 30.471 29.700 0.007 0.000 0.997 472 E HN 0.202 nan 8.360 nan 0.000 0.429 473 R N 2.557 123.050 120.500 -0.012 0.000 2.480 473 R HA -0.037 4.303 4.340 -0.000 0.000 0.303 473 R C 0.311 176.606 176.300 -0.009 0.000 0.985 473 R CA 0.087 56.179 56.100 -0.014 0.000 1.051 473 R CB 0.486 30.775 30.300 -0.019 0.000 0.935 473 R HN 0.489 nan 8.270 nan 0.000 0.410 474 S N 0.000 115.696 115.700 -0.007 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 474 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517